Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic samples, and the interstellar medium.We consider the task of predicting a molecule's all-atom 3D structure given only its molecular formula and moments of inertia, motivated by the ability of rotational spectroscopy to measure these moments.While existing generative models can conditionally sample 3D structures with approximately correct moments, this soft conditioning fails to leverage the many digits of precision afforded by experimental rotational spectroscopy.To address this, we first show that the space of $n$-atom point clouds with a fixed set of moments of inertia is embedded in the Stiefel manifold $\mathrm{St}(n, 4)$.We then propose Stiefel Flow Matching as a generative model for elucidating 3D structure under exact moment constraints.Additionally, we learn simpler and shorter flows by finding approximate solutions for equivariant optimal transport on the Stiefel manifold.Empirically, enforcing exact moment constraints allows Stiefel Flow Matching to achieve higher success rates and faster sampling than Euclidean diffusion models, even on high-dimensional manifolds corresponding to large molecules in the GEOM dataset.

High-content perturbation experiments allow scientists to probe biomolecular systems at unprecedented resolution, but experimental and analysis costs pose significant barriers to widespread adoption. Machine learning has the potential to guide efficient exploration of the perturbation space and extract novel insights from these data. However, current approaches neglect the semantic richness of the relevant biology, and their objectives are misaligned with downstream biological analyses. In this paper, we hypothesize that large language models (LLMs) present a natural medium for representing complex biological relationships and rationalizing experimental outcomes. We propose PerturbQA, a benchmark for structured reasoning over perturbation experiments. Unlike current benchmarks that primarily interrogate existing knowledge, PerturbQA is inspired by open problems in perturbation modeling: prediction of differential expression and change of direction for unseen perturbations, and gene set enrichment. We evaluate state-of-the-art machine learning and statistical approaches for modeling perturbations, as well as standard LLM reasoning strategies, and we find that current methods perform poorly on PerturbQA. As a proof of feasibility, we introduce Summer (SUMMarize, retrievE, and answeR, a simple, domain-informed LLM framework that matches or exceeds the current state-of-the-art. Our code and data are publicly available at https://github.com/genentech/PerturbQA.

Action anticipation models require an understanding of temporal action patterns and dependencies to predict future actions from previous events. The key challenges arise from the vast number of possible action sequences, given the flexibility in action ordering and the interleaving of multiple goals. Since only a subset of such action sequences are present in action anticipation datasets, there is an inherent ordering bias in them. Another challenge is the presence of noisy input to the models due to erroneous action recognition or other upstream tasks. This paper addresses these challenges by introducing a novel data augmentation strategy that separately augments observed action sequences and next actions. To address biased action ordering, we introduce a grammar induction algorithm that derives a powerful context-free grammar from action sequence data. We also develop an efficient parser to generate plausible next-action candidates beyond the ground truth. For noisy input, we enhance model robustness by randomly deleting or replacing actions in observed sequences. Our experiments on the 50Salads, EGTEA Gaze+, and Epic-Kitchens-100 datasets demonstrate significant performance improvements over existing state-of-the-art methods.

In autonomous driving, end-to-end planners directly utilize raw sensor data, enabling them to extract richer scene features and reduce information loss compared to traditional planners. This raises a crucial research question: how can we develop better scene feature representations to fully leverage sensor data in end-to-end driving? Self-supervised learning methods show great success in learning rich feature representations in NLP and computer vision. Inspired by this, we propose a novel self-supervised learning approach using the LAtent World model (LAW) for end-to-end driving. LAW predicts future latent scene features based on current features and ego trajectories. This self-supervised task can be seamlessly integrated into perception-free and perception-based frameworks, improving scene feature learning while optimizing trajectory prediction. LAW achieves state-of-the-art performance across multiple benchmarks, including real-world open-loop benchmark nuScenes, NAVSIM, and simulator-based closed-loop benchmark CARLA. The code will be released.

Existing methods for 3D clothed human digitalization perform well when the input image is captured in ideal conditions that assume the lack of any occlusion. However, in reality, images may often have occlusion problems such as incomplete observation of the human subject's full body, self-occlusion by the human subject, and non-frontal body pose. When given such input images, these existing methods fail to perform adequately. Thus, we propose Robust-PIFu, a pixel-aligned implicit model that capitalized on large-scale, pretrained latent diffusion models to address the challenge of digitalizing human subjects from non-ideal images that suffer from occlusions.Robust-PIfu offers four new contributions. Firstly, we propose a 'disentangling' latent diffusion model. This diffusion model, pretrained on billions of images, takes in any input image and removes external occlusions, such as inter-person occlusions, from that image. Secondly, Robust-PIFu addresses internal occlusions like self-occlusion by introducing a `penetrating' latent diffusion model. This diffusion model outputs multi-layered normal maps that by-pass occlusions caused by the human subject's own limbs or other body parts (i.e. self-occlusion). Thirdly, in order to incorporate such multi-layered normal maps into a pixel-aligned implicit model, we introduce our Layered-Normals Pixel-aligned Implicit Model, which improves the structural accuracy of predicted clothed human meshes. Lastly, Robust-PIFu proposes an optional super-resolution mechanism for the multi-layered normal maps. This addresses scenarios where the input image is of low or inadequate resolution. Though not strictly related to occlusion, this is still an important subproblem. Our experiments show that Robust-PIFu outperforms current SOTA methods both qualitatively and quantitatively. Our code will be released to the public.

Generalizable rendering of an animatable human avatar from sparse inputs relies on data priors and inductive biases extracted from training on large data to avoid scene-specific optimization and to enable fast reconstruction. This raises two main challenges: First, unlike iterative gradient-based adjustment in scene-specific optimization, generalizable methods must reconstruct the human shape representation in a single pass at inference time.Second, rendering is preferably computationally efficient yet of high resolution.To address both challenges we augment the recently proposed dual shape representation, which combines the benefits of a mesh and Gaussian points, in two ways. To improve reconstruction, we propose an iterative feedback update framework, which successively improves the canonical human shape representation during reconstruction.To achieve computationally efficient yet high-resolution rendering, we study a coupled-multi-resolution Gaussians-on-Mesh representation.We evaluate the proposed approach on the challenging THuman2.0, XHuman and AIST++ data. Our approach reconstructs an animatable representation from sparse inputs in less than 1s, renders views with 95.1FPS at $1024 \times 1024$, and achieves PSNR/LPIPS*/FID of 24.65/110.82/51.27 on THuman2.0, outperforming the state-of-the-art in rendering quality.

We present GI-GS, a novel inverse rendering framework that leverages 3D Gaussian Splatting (3DGS) and deferred shading to achieve photo-realistic novel view synthesis and relighting. In inverse rendering, accurately modeling the shading processes of objects is essential for achieving high-fidelity results. Therefore, it is critical to incorporate global illumination to account for indirect lighting that reaches an object after multiple bounces across the scene. Previous 3DGS-based methods have attempted to model indirect lighting by characterizing indirect illumination as learnable lighting volumes or additional attributes of each Gaussian, while using baked occlusion to represent shadow effects. These methods, however, fail to accurately model the complex physical interactions between light and objects, making it impossible to construct realistic indirect illumination during relighting. To address this limitation, we propose to calculate indirect lighting using efficient path tracing with deferred shading. In our framework, we first render a G-buffer to capture the detailed geometry and material properties of the scene. Then, we perform physically-based rendering (PBR) only for direct lighting. With the G-buffer and previous rendering results, the indirect lighting can be calculated through a lightweight path tracing. Our method effectively models indirect lighting under any given lighting conditions, thereby achieving better novel view synthesis and competitive relighting. Quantitative and qualitative results show that our GI-GS outperforms existing baselines in both rendering quality and efficiency. Project page: https://stopaimme.github.io/GI-GS-site/.

Enabling intelligent agents to comprehend and interact with 3D environments through natural language is crucial for advancing robotics and human-computer interaction. A fundamental task in this field is ego-centric 3D visual grounding, where agents locate target objects in real-world 3D spaces based on verbal descriptions. However, this task faces two significant challenges: (1) loss of fine-grained visual semantics due to sparse fusion of point clouds with ego-centric multi-view images, (2) limited textual semantic context due to arbitrary language descriptions. We propose DenseGrounding, a novel approach designed to address these issues by enhancing both visual and textual semantics. For visual features, we introduce the Hierarchical Scene Semantic Enhancer, which retains dense semantics by capturing fine-grained global scene features and facilitating cross-modal alignment. For text descriptions, we propose a Language Semantic Enhancer that leverage large language models to provide rich context and diverse language descriptions with additional context during model training. Extensive experiments show that DenseGrounding significantly outperforms existing methods in overall accuracy, achieving improvements of 5.81% and 7.56% when trained on the comprehensive full training dataset and smaller mini subset, respectively, further advancing the SOTA in ego-centric 3D visual grounding. Our method also achieves 1st place and receives Innovation Award in the 2024 Autonomous Grand Challenge Multi-view 3D Visual Grounding Track, validating its effectiveness and robustness.

Following the success of Large Language Models (LLMs), expanding their boundaries to new modalities represents a significant paradigm shift in multimodal understanding. Human perception is inherently multimodal, relying not only on text but also on auditory and visual cues for a complete understanding of the world. In recognition of this fact, audio-visual LLMs have recently emerged. Despite promising developments, the lack of dedicated benchmarks poses challenges for understanding and evaluating models. In this work, we show that audio-visual LLMs struggle to discern subtle relationships between audio and visual signals, leading to hallucinations and highlighting the need for reliable benchmarks. To address this, we introduce AVHBench, the first comprehensive benchmark specifically designed to evaluate the perception and comprehension capabilities of audio-visual LLMs. Our benchmark includes tests for assessing hallucinations, as well as the cross-modal matching and reasoning abilities of these models. Our results reveal that most existing audio-visual LLMs struggle with hallucinations caused by cross-interactions between modalities, due to their limited capacity to perceive complex multimodal signals and their relationships. Additionally, we demonstrate that simple training with our AVHBench improves robustness of audio-visual LLMs against hallucinations. Dataset: https://github.com/kaist-ami/AVHBench

Most text-video retrieval methods utilize the text-image pre-trained models like CLIP as a backbone. These methods process each sampled frame independently by the image encoder, resulting in high computational overhead and limiting practical deployment. Addressing this, we focus on efficient text-video retrieval by tackling two key challenges: 1. From the perspective of trainable parameters, current parameter-efficient fine-tuning methods incur high inference costs; 2. From the perspective of model complexity, current token compression methods are mainly designed for images to reduce spatial redundancy but overlook temporal redundancy in consecutive frames of a video. To tackle these challenges, we propose Temporal Token Merging (TempMe), a parameter-efficient and training-inference efficient text-video retrieval architecture that minimizes trainable parameters and model complexity. Specifically, we introduce a progressive multi-granularity framework. By gradually combining neighboring clips, we reduce spatio-temporal redundancy and enhance temporal modeling across different frames, leading to improved efficiency and performance. Extensive experiments validate the superiority of our TempMe. Compared to previous parameter-efficient text-video retrieval methods, TempMe achieves superior performance with just 0.50M trainable parameters. It significantly reduces output tokens by 95% and GFLOPs by 51%, while achieving a 1.8X speedup and a 4.4% R-Sum improvement. With full fine-tuning, TempMe achieves a significant 7.9% R-Sum improvement, trains 1.57X faster, and utilizes 75.2% GPU memory usage. The code is available at https://github.com/LunarShen/TempMe.

Sound plays a major role in human perception. Along with vision, it provides essential information for understanding our surroundings. Despite advances in neural implicit representations, learning acoustics that align with visual scenes remains a challenge. We propose NeRAF, a method that jointly learns acoustic and radiance fields. NeRAF synthesizes both novel views and spatialized room impulse responses (RIR) at new positions by conditioning the acoustic field on 3D scene geometric and appearance priors from the radiance field. The generated RIR can be applied to auralize any audio signal. Each modality can be rendered independently and at spatially distinct positions, offering greater versatility. We demonstrate that NeRAF generates high-quality audio on SoundSpaces and RAF datasets, achieving significant performance improvements over prior methods while being more data-efficient. Additionally, NeRAF enhances novel view synthesis of complex scenes trained with sparse data through cross-modal learning.NeRAF is designed as a Nerfstudio module, providing convenient access to realistic audio-visual generation. Project page: https://amandinebtto.github.io/NeRAF

Large vision and language assistants have enabled new capabilities for interpreting natural images. These approaches have recently been adapted to earth observation data, but they are only able to handle single image inputs, limiting their use for many real-world tasks. In this work, we develop a new vision and language assistant called TEOChat that can engage in conversations about temporal sequences of earth observation data. To train TEOChat, we curate an instruction-following dataset composed of many single image and temporal tasks including building change and damage assessment, semantic change detection, and temporal scene classification. We show that TEOChat can perform a wide variety of spatial and temporal reasoning tasks, substantially outperforming previous vision and language assistants, and even achieving comparable or better performance than several specialist models trained to perform specific tasks. Furthermore, TEOChat achieves impressive zero-shot performance on a change detection and change question answering dataset, outperforms GPT-4o and Gemini 1.5 Pro on multiple temporal tasks, and exhibits stronger single image capabilities than a comparable single image instruction-following model on scene classification, visual question answering, and captioning. We publicly release our data, models, and code at https://github.com/ermongroup/TEOChat .

We introduce MuirBench, a comprehensive benchmark that focuses on robust multi-image understanding capabilities of multimodal LLMs. MuirBench consists of 12 diverse multi-image tasks (e.g., scene understanding, ordering) that involve 10 categories of multi-image relations (e.g., multiview, temporal relations). Comprising 11,264 images and 2,600 multiple-choice questions, MuirBench is created in a pairwise manner, where each standard instance is paired with an unanswerable variant that has minimal semantic differences, in order for a reliable assessment. Evaluated upon 20 recent multi-modal LLMs, our results reveal that even the best-performing models like GPT-4o and Gemini Pro find it challenging to solve MuirBench, achieving 68.0% and 49.3% in accuracy. Open-source multimodal LLMs trained on single images can hardly generalize to multi-image questions, hovering below 33.3% in accuracy. These results highlight the importance of MuirBench in encouraging the community to develop multimodal LLMs that can look beyond a single image, suggesting potential pathways for future improvements.

Interactive human motions and the continuously changing nature of intentions pose significant challenges for human trajectory prediction. In this paper, we present a neuralized Markov random field (MRF)-based motion evolution method for probabilistic interaction-aware human trajectory prediction. We use MRF to model each agent's motion and the resulting crowd interactions over time, hence is robust against noisy observations and enables group reasoning. We approximate the modeled distribution using two conditional variational autoencoders (CVAEs) for efficient learning and inference. Our proposed method achieves state-of-the-art performance on ADE/FDE metrics across two dataset categories: overhead datasets ETH/UCY, SDD, and NBA, and ego-centric JRDB. Furthermore, our approach allows for real-time stochastic inference in bustling environments, making it well-suited for a 30FPS video setting. We open-source our codes at: https://github.com/AdaCompNUS/NMRF_TrajectoryPrediction.git

In this work, we introduce the first unsupervised method that simultaneously predicts time-varying neural implicit surfaces and deformations between pairs of point clouds. We propose to model the point movement using an explicit velocity field and directly deform a time-varying implicit field using the modified level-set equation. This equation utilizes an iso-surface evolution with Eikonal constraints in a compact formulation, ensuring the integrity of the signed distance field. By applying a smooth, volume-preserving constraint to the velocity field, our method successfully recovers physically plausible intermediate shapes. Our method is able to handle both rigid and non-rigid deformations without any intermediate shape supervision. Our experimental results demonstrate that our method significantly outperforms existing works, delivering superior results in both quality and efficiency.

We present Stable Video 4D (SV4D) — a latent video diffusion model for multi-frame and multi-view consistent dynamic 3D content generation. Unlike previous methods that rely on separately trained generative models for video generation and novel view synthesis, we design a unified diffusion model to generate novel view videos of dynamic 3D objects. Specifically, given a monocular reference video, SV4D generates novel views for each video frame that are temporally consistent. We then use the generated novel view videos to optimize an implicit 4D representation (dynamic NeRF) efficiently, without the need for cumbersome SDS-based optimization used in most prior works. To train our unified novel view video generation model, we curate a dynamic 3D object dataset from the existing Objaverse dataset. Extensive experimental results on multiple datasets and user studies demonstrate SV4D's state-of-the-art performance on novel-view video synthesis as well as 4D generation compared to prior works. Project page: https://sv4d.github.io.

Video detailed captioning is a key task which aims to generate comprehensive and coherent textual descriptions of video content, benefiting both video understanding and generation. In this paper, we propose AuroraCap, a video captioner based on a large multimodal model. We follow the simplest architecture design without additional parameters for temporal modeling. To address the overhead caused by lengthy video sequences, we implement the token merging strategy, reducing the number of input visual tokens. Surprisingly, we found that this strategy results in little performance loss. AuroraCap shows superior performance on various video and image captioning benchmarks, for example, obtaining a CIDEr of 88.9 on Flickr30k, beating GPT-4V (55.3) and Gemini-1.5 Pro (82.2). However, existing video caption benchmarks only include simple descriptions, consisting of a few dozen words, which limits research in this field. Therefore, we develop VDC, a video detailed captioning benchmark with over one thousand carefully annotated structured captions. In addition, we propose a new LLM-assisted metric VDCscore for bettering evaluation, which adopts a divide-and-conquer strategy to transform long caption evaluation into multiple short question-answer pairs. With the help of human Elo ranking, our experiments show that this benchmark better correlates with human judgments of video detailed captioning quality.

While current Vision Transformer (ViT) adapter methods have shown promising accuracy, their inference speed is implicitly hindered by inefficient memory access operations, e.g., standard normalization and frequent reshaping. In this work, we propose META, a simple and fast ViT adapter that can improve the model's memory efficiency and decrease memory time consumption by reducing the inefficient memory access operations. Our method features a memory-efficient adapter block that enables the common sharing of layer normalization between the self-attention and feed-forward network layers, thereby reducing the model's reliance on normalization operations. Within the proposed block, the cross-shaped self-attention is employed to reduce the model's frequent reshaping operations. Moreover, we augment the adapter block with a lightweight convolutional branch that can enhance local inductive biases, particularly beneficial for the dense prediction tasks, e.g., object detection, instance segmentation, and semantic segmentation. The adapter block is finally formulated in a cascaded manner to compute diverse head features, thereby enriching the variety of feature representations. Empirically, extensive evaluations on multiple representative datasets validate that META substantially enhances the predicted quality, while achieving a new state-of-the-art accuracy-efficiency trade-off. Theoretically, we demonstrate that META exhibits superior generalization capability and stronger adaptability.

In the realm of image generation, creating customized images from visual prompt with additional textual instruction emerges as a promising endeavor. However, existing methods, both tuning-based and tuning-free, struggle with interpreting the subject-essential attributes from the visual prompt. This leads to subject-irrelevant attributes infiltrating the generation process, ultimately compromising the personalization quality in both editability and ID preservation. In this paper, we present $\textbf{DisEnvisioner}$, a novel approach for effectively extracting and enriching the subject-essential features while filtering out -irrelevant information, enabling exceptional customization performance, in a $\textbf{tuning-free}$ manner and using only $\textbf{a single image}$. Specifically, the feature of the subject and other irrelevant components are effectively separated into distinctive visual tokens, enabling a much more accurate customization. Aiming to further improving the ID consistency, we enrich the disentangled features, sculpting them into a more granular representation. Experiments demonstrate the superiority of our approach over existing methods in instruction response (editability), ID consistency, inference speed, and the overall image quality, highlighting the effectiveness and efficiency of DisEnvisioner.

In the image acquisition process, various forms of degradation, including noise, blur, haze, and rain, are frequently introduced. These degradations typically arise from the inherent limitations of cameras or unfavorable ambient conditions. To recover clean images from their degraded versions, numerous specialized restoration methods have been developed, each targeting a specific type of degradation. Recently, all-in-one algorithms have garnered significant attention by addressing different types of degradations within a single model without requiring the prior information of the input degradation type. However, most methods purely operate in the spatial domain and do not delve into the distinct frequency variations inherent to different degradation types. To address this gap, we propose an adaptive all-in-one image restoration network based on frequency mining and modulation. Our approach is motivated by the observation that different degradation types impact the image content on different frequency subbands, thereby requiring different treatments for each restoration task. Specifically, we first mine low- and high-frequency information from the input features, guided by the adaptively decoupled spectra of the degraded image. The extracted features are then modulated by a bidirectional operator to facilitate interactions between different frequency components. Finally, the modulated features are merged into the original input for a progressively guided restoration. With this approach, the model achieves adaptive reconstruction by accentuating the informative frequency subbands according to different input degradations. Extensive experiments demonstrate that the proposed method, AdaIR, achieves state-of-the-art performance on different image restoration tasks, including image denoising, dehazing, deraining, motion deblurring, and low-light image enhancement. The code is available at https://github.com/c-yn/AdaIR.

Shape restoration aims to recover intact 3D shapes from defective ones, such as those that are incomplete, noisy, and low-resolution. Previous works have achieved impressive results in shape restoration subtasks thanks to advanced generative models. While effective for specific shape defects, they are less applicable in real-world scenarios involving multiple defect types simultaneously. Additionally, training on limited subsets of defective shapes hinders knowledge transfer across restoration types and thus affects generalization. In this paper, we address the task of general shape restoration, which restores shapes with various types of defects through a unified model, thereby naturally improving the applicability and scalability. Our approach first standardizes the data representation across different restoration subtasks using high-resolution TSDF grids and constructs a large-scale dataset with diverse types of shape defects. Next, we design an efficient hierarchical shape generation model and a noise-robust defective shape encoder that enables effective impaired shape understanding and intact shape generation. Moreover, we propose a scalable training strategy for efficient model training. The capabilities of our proposed method are demonstrated across multiple shape restoration subtasks and validated on various datasets, including Objaverse, ShapeNet, GSO, and ABO.

Simultaneous Machine Translation (SiMT) generates translations while receiving streaming source inputs. This requires the SiMT model to learn a read/write policy, deciding when to translate and when to wait for more source input. Numerous linguistic studies indicate that audiences in SiMT scenarios have distinct preferences, such as accurate translations, simpler syntax, and no unnecessary latency. Aligning SiMT models with these human preferences is crucial to improve their performances. However, this issue still remains unexplored. Additionally, preference optimization for SiMT task is also challenging. Existing methods focus solely on optimizing the generated responses, ignoring human preferences related to latency and the optimization of read/write policy during the preference optimization phase. To address these challenges, we propose Simultaneous Preference Learning (SimulPL), a preference learning framework tailored for the SiMT task. In the SimulPL framework, we categorize SiMT human preferences into five aspects: **translation quality preference**, **monotonicity preference**, **key point preference**, **simplicity preference**, and **latency preference**. By leveraging the first four preferences, we construct human preference prompts to efficiently guide GPT-4/4o in generating preference data for the SiMT task. In the preference optimization phase, SimulPL integrates **latency preference** into the optimization objective and enables SiMT models to improve the read/write policy, thereby aligning with human preferences more effectively. Experimental results indicate that SimulPL exhibits better alignment with human preferences across all latency levels in Zh$\rightarrow$En, De$\rightarrow$En and En$\rightarrow$Zh SiMT tasks. Our data and code will be available at https://github.com/EurekaForNLP/SimulPL.

We present AutoBencher, a declarative framework for automatic benchmark construction, and use it to scalably discover novel insights and vulnerabilities of existing language models. Concretely, given a few desiderata of benchmarks (e.g., question difficulty, topic salience), we operationalize each desideratum and cast benchmark creation as an optimization problem. Specifically, we experiment with two settings with different optimization objectives: (i) for capability evaluation, we declare the goal of finding a salient, difficult dataset that induces novel performance patterns; (ii) for safety evaluation, we declare the goal of finding a dataset of unsafe prompts that existing LMs fail to decline. To tackle this optimization problem, we use a language model to iteratively propose and refine dataset descriptions, which are then used to generate topic-specific questions and answers. These descriptions are optimized to improve the declared desiderata. We use AutoBencher (powered by GPT-4) to create datasets for math, multilinguality, knowledge, and safety. The scalability of AutoBencher allows it to test fine-grained categories and tail knowledge, creating datasets that elicit 22% more model errors (i.e., difficulty) than existing benchmarks. On the novelty ends, AutoBencher also helps identify specific gaps not captured by existing benchmarks: e.g., Gemini-Pro has knowledge gaps on Permian Extinction and Fordism while GPT-4o fails to decline harmful requests about cryptocurrency scams.

The interrogation of cellular states and interactions in immunology research is an ever-evolving task, requiring adaptation to the current levels of high dimensionality. Cytometry enables high-dimensional profiling of immune cells, but its analysis is hindered by the complexity and variability of the data. We present MAESTRO, a self-supervised set representation learning model that generates vector representations of set-structured data, which we apply to learn immune profiles from cytometry data. Unlike previous studies only learn cell-level representations, whereas MAESTRO uses all of a sample's cells to learn a set representation. MAESTRO leverages specialized attention mechanisms to handle sets of variable number of cells and ensure permutation invariance, coupled with an online tokenizer by self-distillation framework. We benchmarked our model against existing cytometry approaches and other existing machine learning methods that have never been applied in cytometry. Our model outperforms existing approaches in retrieving cell-type proportions and capturing clinically relevant features for downstream tasks such as disease diagnosis and immune cell profiling.

Contrastive Learning (CL) proves to be effective for learning generalizable user representations in Sequential Recommendation (SR), but it suffers from high computational costs due to its reliance on negative samples. To overcome this limitation, we propose the first Non-Contrastive Learning (NCL) framework for SR, which eliminates computational overhead of identifying and generating negativesamples. However, without negative samples, it is challenging to learn uniform representations from only positive samples, which is prone to representation collapse. Furthermore, the alignment of the learned representations may be substantially compromised because existing ad-hoc augmentations can produce positive samples that have inconsistent user preferences. To tackle these challenges, we design a novel preference-preserving profile generation method to produce high-quality positive samples for non-contrastive training. Inspired by differential privacy, our approach creates augmented user profiles that exhibit high diversity while provably retaining consistent user preferences. With larger diversity and consistency of the positive samples, our NCL framework significantly enhances the alignment and uniformity of the learned representations, which contributes to better generalization. The experimental results on various benchmark datasets and model architectures demonstrate the effectiveness of the proposed method. Finally, our investigations reveal that both uniformity and alignment play a vital role in improving generalization for SR. Interestingly, in our data-sparse setting, alignment is usually more important than uniformity.

The massive and large-scale design of foundational semiconductor integrated circuits (ICs) is crucial to sustaining the advancement of many emerging and future technologies, such as generative AI, 5G/6G, and quantum computing.Excitingly, recent studies have shown the great capabilities of foundational models in expediting the design of digital ICs.Yet, applying generative AI techniques to accelerate the design of analog ICs remains a significant challenge due to critical domain-specific issues, such as the lack of a comprehensive dataset and effective representation methods for analog circuits.This paper proposes, $\textbf{AnalogGenie}$, a $\underline{\textbf{Gen}}$erat$\underline{\textbf{i}}$ve $\underline{\textbf{e}}$ngine for automatic design/discovery of $\underline{\textbf{Analog}}$ circuit topologies--the most challenging and creative task in the conventional manual design flow of analog ICs.AnalogGenie addresses two key gaps in the field: building a foundational comprehensive dataset of analog circuit topology and developing a scalable sequence-based graph representation universal to analog circuits.Experimental results show the remarkable generation performance of AnalogGenie in broadening the variety of analog ICs, increasing the number of devices within a single design, and discovering unseen circuit topologies far beyond any prior arts.Our work paves the way to transform the longstanding time-consuming manual design flow of analog ICs to an automatic and massive manner powered by generative AI.Our source code is available at https://github.com/xz-group/AnalogGenie.

The training of over-parameterized neural networks has received much study in recent literature. An important consideration is the regularization of over-parameterized networks due to their highly nonconvex and nonlinear geometry. In this paper, we study noise injection algorithms, which can regularize the Hessian of the loss, leading to regions with flat loss surfaces. Specifically, by injecting isotropic Gaussian noise into the weight matrices of a neural network, we can obtain an approximately unbiased estimate of the trace of the Hessian. However, naively implementing the noise injection via adding noise to the weight matrices before backpropagation presents limited empirical improvements. To address this limitation, we design a two-point estimate of the Hessian penalty, which injects noise into the weight matrices along both positive and negative directions of the random noise. In particular, this two-point estimate eliminates the variance of the first-order Taylor's expansion term on the Hessian. We show a PAC-Bayes generalization bound that depends on the trace of the Hessian (and the radius of the weight space), which can be measured from data.

We conduct a detailed experimental study to validate our approach and show that it can effectively regularize the Hessian and improve generalization. First, our algorithm can outperform prior approaches on sharpness-reduced training, delivering up to a 2.4% test accuracy increase for fine-tuning ResNets on six image classification datasets. Moreover, the trace of the Hessian reduces by 15.8%, and the largest eigenvalue is reduced by 9.7% with our approach. We also find that the regularization of the Hessian can be combined with alternative regularization methods, such as weight decay and data augmentation, leading to stronger regularization. Second, our approach remains highly effective for improving generalization in pretraining multimodal CLIP models and chain-of-thought fine-tuning.

Foundation models are transforming machine learning across many modalities, with in-context learning replacing classical model training. Recent work on tabular data hints at a similar opportunity to build foundation models for classification for numerical data. However, existing meta-learning approaches can not compete with tree-based methods in terms of inference time. In this paper, we propose MotherNet, a hypernetwork architecture trained on synthetic classification tasks that, once prompted with a never-seen-before training set generates the weights of a trained ``child'' neural-network by in-context learning using a single forward pass. In contrast to most existing hypernetworks that are usually trained for relatively constrained multi-task settings, MotherNet can create models for multiclass classification on arbitrary tabular datasets without any dataset specific gradient descent.The child network generated by MotherNet outperforms neural networks trained using gradient descent on small datasets, and is competitive with predictions by TabPFN and standard ML methods like Gradient Boosting. Unlike a direct application of TabPFN, MotherNet generated networks are highly efficient at inference time.

In the post-AlphaGo era, there has been a renewed interest in search techniques such as Monte Carlo Tree Search (MCTS), particularly in their application to Large Language Models (LLMs).This renewed attention is driven by the recognition that current next-token prediction models often lack the ability for long-term planning. Is it possible to instill search-like abilities within the models to enhance their planning abilities without relying on explicit search? We propose DiffuSearch , a model that does \textit{implicit search} by looking into the future world via discrete diffusion modeling. We instantiate DiffuSearch on a classical board game, Chess, where explicit search is known to be essential. Through extensive controlled experiments, we show DiffuSearch outperforms both the searchless and explicit search-enhanced policies. Specifically, DiffuSearch outperforms the one-step policy by 19.2\% and the MCTS-enhanced policy by 14\% on action accuracy. Furthermore, DiffuSearch demonstrates a notable 30\% enhancement in puzzle-solving abilities compared to explicit search-based policies, along with a significant 540 Elo increase in game-playing strength assessment. These results indicate that implicit search via discrete diffusion is a viable alternative to explicit search over a one-step policy. All codes are publicly available at \href{https://github.com/HKUNLP/DiffuSearch}{https://github.com/HKUNLP/DiffuSearch}.

Detecting concealed objects, such as in vivo lesions or camouflage, requires customized imaging systems. Lensless cameras, being compact and flexible, offer a promising alternative to bulky lens systems. However, the absence of lenses leads to measurements lacking visual semantics, posing significant challenges for concealed object detection (COD). To tackle this issue, we propose a region gaze-amplification network (RGANet) for progressively exploiting concealed objects from lensless imaging measurements. Specifically, a region gaze module (RGM) is proposed to mine spatial-frequency cues informed by biological and psychological mechanisms, and a region amplifier (RA) is designed to amplify the details of object regions to enhance COD performance. Furthermore, we contribute the first relevant dataset as a benchmark to prosper the lensless imaging community. Extensive experiments demonstrate the exciting performance of our method. Our codes will be released in \url{https://github.com/YXJ-NTU/Lensless-COD}.

Deep neural networks have achieved remarkable accomplishments in practice. The success of these networks hinges on effective initialization methods, which are vital for ensuring stable and rapid convergence during training. Recently, initialization methods that maintain identity transition within layers have shown good efficiency in network training. These techniques (e.g., Fixup) set specific weights to zero to achieve identity control. However, settings of remaining weight (e.g., Fixup uses random values to initialize non-zero weights) will affect the inductive bias that is achieved only by a zero weight, which may be harmful to training. Addressing this concern, we introduce fully identical initialization (IDInit), a novel method that preserves identity in both the main and sub-stem layers of residual networks. IDInit employs a padded identity-like matrix to overcome rank constraints in non-square weight matrices. Furthermore, we show the convergence problem of an identity matrix can be solved by stochastic gradient descent. Additionally, we enhance the universality of IDInit by processing higher-order weights and addressing dead neuron problems. IDInit is a straightforward yet effective initialization method, with improved convergence, stability, and performance across various settings, including large-scale datasets and deep models.

As a core component of Transformer-like deep architectures, a feed-forward network (FFN) for channel mixing is responsible for learning features of each token. Recent works show channel mixing can be enhanced by increasing computational burden or can be slimmed at the sacrifice of performance. Although some efforts have been made, existing works are still struggling to solve the paradox of performance and complexity trade-offs. In this paper, we propose an Asymmetric Factorized Bilinear Operation (AFBO) to replace FFN of vision transformer (ViT), which attempts to efficiently explore rich statistics of token features for achieving better performance and complexity trade-off. Specifically, our AFBO computes second-order statistics via a spatial-channel factorized bilinear operation for feature learning, which replaces a simple linear projection in FFN and enhances the feature learning ability of ViT by modeling second-order correlation among token features. Furthermore, our AFBO presents two structured-sparsity channel mapping strategies, namely Grouped Cross Channel Mapping (GCCM) and Overlapped Cycle Channel Mapping (OCCM). They decompose bilinear operation into grouped channel features by considering information interaction between groups, significantly reducing computational complexity while guaranteeing model performance. Finally, our AFBO is built with GCCM and OCCM in an asymmetric way, aiming to achieve a better trade-off. Note that our AFBO is model-agnostic, which can be flexibly integrated with existing ViTs. Experiments are conducted with twenty ViTs on various tasks, and the results show our AFBO is superior to its counterparts while improving existing ViTs in terms of generalization and robustness.

Test-Time Adaptation (TTA) aims to tackle distribution shifts using unlabeled test data without access to the source data. In the context of multimodal data, there are more complex noise patterns than unimodal data such as simultaneous corruptions for multiple modalities and missing modalities. Besides, in real-world applications, corruptions from different distribution shifts are always mixed. Existing TTA methods always fail in such multimodal scenario because the abrupt distribution shifts will destroy the prior knowledge from the source model, thus leading to performance degradation. To this end, we reveal a new challenge named multimodal wild TTA. To address this challenging problem, we propose two novel strategies: sample identification with interquartile range Smoothing and unimodal assistance, and Mutual information sharing (SuMi). SuMi smooths the adaptation process by interquartile range which avoids the abrupt distribution shifts. Then, SuMi fully utilizes the unimodal features to select low-entropy samples with rich multimodal information for optimization. Furthermore, mutual information sharing is introduced to align the information, reduce the discrepancies and enhance the information utilization across different modalities. Extensive experiments show the effectiveness and superiority over existing methods under the complex noise patterns in multimodal data. Code is available at https://github.com/zrguo/SuMi.

Reconstructing dynamics using samples from sparsely time-resolved snapshots is an important problem in both natural sciences and machine learning. Here, we introduce a new deep learning approach for solving regularized unbalanced optimal transport (RUOT) and inferring continuous unbalanced stochastic dynamics from observed snapshots. Based on the RUOT form, our method models these dynamics without requiring prior knowledge of growth and death processes or additional information, allowing them to be learned directly from data. Theoretically, we explore the connections between the RUOT and Schrödinger bridge problem and discuss the key challenges and potential solutions. The effectiveness of our method is demonstrated with a synthetic gene regulatory network, high-dimensional Gaussian Mixture Model, and single-cell RNA-seq data from blood development. Compared with other methods, our approach accurately identifies growth and transition patterns, eliminates false transitions, and constructs the Waddington developmental landscape. Our code is available at: https://github.com/zhenyiizhang/DeepRUOT.

High-quality human-annotated data is crucial for modern deep learning pipelines, yet the human annotation process is both costly and time-consuming. Given a constrained human labeling budget, selecting an informative and representative data subset for labeling can significantly reduce human annotation effort. Well-performing state-of-the-art (SOTA) coreset selection methods require ground truth labels over the whole dataset, failing to reduce the human labeling burden. Meanwhile, SOTA label-free coreset selection methods deliver inferior performance due to poor geometry-based difficulty scores. In this paper, we introduce ELFS (Effective Label-Free Coreset Selection), a novel label-free coreset selection method. ELFS significantly improves label-free coreset selection by addressing two challenges: 1) ELFS utilizes deep clustering to estimate training dynamics-based data difficulty scores without ground truth labels; 2) Pseudo-labels introduce a distribution shift in the data difficulty scores, and we propose a simple but effective double-end pruning method to mitigate bias on calculated scores. We evaluate ELFS on four vision benchmarks and show that, given the same vision encoder, ELFS consistently outperforms SOTA label-free baselines. For instance, when using SwAV as the encoder, ELFS outperforms D2 by up to 10.2% in accuracy on ImageNet-1K. We make our code publicly available on GitHub.

Despite their power, Transformers face challenges with long sequences due to the quadratic complexity of self-attention. To address this limitation, methods like $k$-Nearest-Neighbor ($k$NN) attention have been introduced [Roy et al., 2017], enabling each token to attend to only its $k$ closest tokens. While $k$NN attention has shown empirical success in making Transformers more efficient, its exact approximation guarantees have not been theoretically analyzed. In this work, we establish a theoretical framework for $k$NN attention, reformulating self-attention as expectations over softmax distributions and leveraging lazy Gumbel sampling [Mussmann et al., 2017] with $k$NN indices for efficient approximation. Building on this framework, we also propose novel sub-quadratic algorithms that approximate self-attention gradients by leveraging efficient sampling techniques, such as Markov Chain-based estimation. Finally, we demonstrate the practical effectiveness of these algorithms through empirical experiments, showcasing their benefits in both training and inference.

Open-vocabulary semantic segmentation is a challenging task that assigns seen or unseen class labels to individual pixels. While recent works with vision-language models (VLMs) have shown promising results in zero-shot semantic segmentation, they still struggle to accurately localize class-related objects. In this work, we argue that CLIP-based prior works yield patch-wise noisy class predictions while having highly correlated class distributions for each object. Then, we propose Class Distribution-induced Attention Map, dubbed CDAM, that is generated by the Jensen-Shannon divergence between class distributions of two patches that belong to the same (class) object. This CDAM can be used for open-vocabulary semantic segmentation by integrating it into the final layer of CLIP to enhance the capability to accurately localize desired classes. Our class distribution-induced attention scheme can easily work with multi-scale image patches as well as augmented text prompts for further enhancing attention maps. By exploiting class distribution, we also propose robust entropy-based background thresholding for the inference of semantic segmentation. Interestingly, the core idea of our proposed method does not conflict with other prior arts in zero-shot semantic segmentation, thus can be synergetically used together, yielding substantial improvements in performance across popular semantic segmentation benchmarks.

The Transformer architecture is widely deployed in many popular and impactful Large Language Models. At its core is the attention mechanism for calculating correlations between pairs of tokens. Performing an attention computation takes quadratic time in the input size, and had become the time bottleneck for transformer operations. In order to circumvent this, researchers have used a variety of approaches, including designing heuristic algorithms for performing attention computations faster, and proposing alternatives to the attention mechanism which can be computed more quickly. For instance, state space models such as Mamba were designed to replace attention with an almost linear time alternative.In this paper, we prove that any such approach cannot perform important tasks that Transformer is able to perform (assuming a popular conjecture from fine-grained complexity theory). We focus on document similarity tasks, where one is given as input many documents and would like to find a pair which is (approximately) the most similar. We prove that Transformer is able to perform this task, and we prove that this task cannot be performed in truly subquadratic time by any algorithm. Thus, any model which can be evaluated in subquadratic time – whether because of subquadratic-time heuristics for attention, faster attention replacements like Mamba, or any other reason – cannot perform this task. In other words, in order to perform tasks that (implicitly or explicitly) involve document similarity, one may as well use Transformer and cannot avoid its quadratic running time.

Modern text-to-video synthesis models demonstrate coherent, photorealistic generation of complex videos from a text description. However, most existing models lack fine-grained control over camera movement, which is critical for downstream applications related to content creation, visual effects, and 3D vision. Recently, new methods demonstrate the ability to generate videos with controllable camera poses---these techniques leverage pre-trained U-Net-based diffusion models that explicitly disentangle spatial and temporal generation. Still, no existing approach enables camera control for new, transformer-based video diffusion models that process spatial and temporal information jointly. Here, we propose to tame video transformers for 3D camera control using a ControlNet-like conditioning mechanism that incorporates spatiotemporal camera embeddings based on Plucker coordinates. The approach demonstrates state-of-the-art performance for controllable video generation after fine-tuning on the RealEstate10K dataset. To the best of our knowledge, our work is the first to enable camera control for transformer-based video diffusion models.

Abstract Top-k selection algorithms are fundamental in a wide range of applications, including high-performance computing, information retrieval, big data processing, and neural network model training. In this paper, we present RTop-K, a highly efficient parallel row-wise top-k selection algorithm specifically designed for GPUs. RTop-K leverages a binary search-based approach to optimize row-wise top-k selection, providing a scalable and accelerated solution.We conduct a detailed analysis of early stopping in our algorithm, showing that it effectively maintains the testing accuracy of neural network models while substantially improving performance. Our GPU implementation of RTop-K demonstrates superior performance over state-of-the-art row-wise top-k GPU implementations, achieving an average speed-up of up to 11.49× with early stopping and 7.29× without early stopping. Moreover, RTop-K accelerates the overall training workflow of MaxK-GNNs, delivering speed-ups ranging from 11.97% to 33.29% across different models and datasets.

Recent developments in 2D visual generation have been remarkably successful. However, 3D and 4D generation remain challenging in real-world applications due to the lack of large-scale 4D data and effective model design. In this paper, we propose to jointly investigate general 3D and 4D generation by leveraging camera and object movements commonly observed in daily life. Due to the lack of real-world 4D data in the community, we first propose a data curation pipeline to obtain camera poses and object motion strength from videos. Based on this pipeline, we introduce a large-scale real-world 4D scene dataset: CamVid-30K. By leveraging all the 3D and 4D data, we develop our framework, GenXD, which allows us to produce any 3D or 4D scene. We propose multiview-temporal modules, which disentangle camera and object movements, to seamlessly learn from both 3D and 4D data. Additionally, GenXD employs masked latent conditions to support a variety of conditioning views. GenXD can generate videos that follow the camera trajectory as well as consistent 3D views that can be lifted into 3D representations. We perform extensive evaluations across various real-world and synthetic datasets, demonstrating GenXD's effectiveness and versatility compared to previous methods in 3D and 4D generation.

We introduce BiGR, a novel conditional image generation model using compact binary latent codes for generative training, focusing on enhancing both generation and representation capabilities. BiGR is the first conditional generative model that unifies generation and discrimination within the same framework. BiGR features a binary tokenizer, a masked modeling mechanism, and a binary transcoder for binary code prediction. Additionally, we introduce a novel entropy-ordered sampling method to enable efficient image generation. Extensive experiments validate BiGR's superior performance in generation quality, as measured by FID-50k, and representation capabilities, as evidenced by linear-probe accuracy. Moreover, BiGR showcases zero-shot generalization across various vision tasks, enabling applications such as image inpainting, outpainting, editing, interpolation, and enrichment, without the need for structural modifications. Our findings suggest that BiGR unifies generative and discriminative tasks effectively, paving the way for further advancements in the field. We further enable BiGR to perform text-to-image generation, showcasing its potential for broader applications.

Flow matching (FM) has gained significant attention as a simulation-free generative model. Unlike diffusion models, which are based on stochastic differential equations, FM employs a simpler approach by solving an ordinary differential equation with an initial condition from a normal distribution, thus streamlining the sample generation process. This paper discusses the convergence properties of FM in terms of the $p$-Wasserstein distance, a measure of distributional discrepancy. We establish that FM can achieve an almost minimax optimal convergence rate for $1 \leq p \leq 2$, presenting the first theoretical evidence that FM can reach convergence rates comparable to those of diffusion models. Our analysis extends existing frameworks by examining a broader class of mean and variance functions for the vector fields and identifies specific conditions necessary to attain these optimal rates.

Recent advancements in video generation have been greatly driven by video diffusion models, with camera motion control emerging as a crucial challenge in creating view-customized visual content. This paper introduces trajectory attention, a novel approach that performs attention along available pixel trajectories for fine-grained camera motion control. Unlike existing methods that often yield imprecise outputs or neglect temporal correlations, our approach possesses a stronger inductive bias that seamlessly injects trajectory information into the video generation process. Importantly, our approach models trajectory attention as an auxiliary branch alongside traditional temporal attention. This design enables the original temporal attention and the trajectory attention to work in synergy, ensuring bothprecise motion control and new content generation capability, which is critical when the trajectory is only partially available. Experiments on camera motion control for images and videos demonstrate significant improvements in precision and long-range consistency while maintaining high-quality generation. Furthermore, we show that our approach can be extended to other video motion control tasks, such as first-frame-guided video editing, where it excels in maintaining content consistency over large spatial and temporal ranges.

Observation-based trajectory prediction for systems with unknown dynamics is essential in fields such as physics and biology. Most existing approaches are limited to learning within a single system with fixed dynamics patterns. However, many real-world applications require learning across systems with evolving dynamics patterns, a challenge that has been largely overlooked. To address this, we systematically investigate the problem of Continual Dynamics Learning (CDL), examining task configurations and evaluating the applicability of existing techniques, while identifying key challenges. In response, we propose the Mode-switching Graph ODE (MS-GODE) model, which integrates the strengths LG-ODE and sub-network learning with a mode-switching module, enabling efficient learning over varying dynamics. Moreover, we construct a novel benchmark of biological dynamic systems for CDL, Bio-CDL, featuring diverse systems with disparate dynamics and significantly enriching the research field of machine learning for dynamic systems. Our code available at \url{https://github.com/QueuQ/MS-GODE}.

The covariance for clean data given a noisy observation is an important quantity in many training-free guided generation methods for diffusion models. Current methods require heavy test-time computation, altering the standard diffusion training process or denoiser architecture, or making heavy approximations. We propose a new framework that sidesteps these issues by using covariance information that is available for free from training data and the curvature of the generative trajectory, which is linked to the covariance through the second-order Tweedie's formula. We integrate these sources of information using (i) a novel method to transfer covariance estimates across noise levels and (ii) low-rank updates in a given noise level. We validate the method on linear inverse problems, where it outperforms recent baselines, especially with fewer diffusion steps.

Diffusion models have demonstrated significant potential for generating high-quality images, audio, and videos. However, their iterative inference process entails substantial computational costs, limiting practical applications. Recently, researchers have introduced accelerated sampling methods that enable diffusion models to generate samples with far fewer timesteps than those used during training. Nonetheless, as the number of sampling steps decreases, the prediction errors significantly degrade the quality of generated outputs. Additionally, the exposure bias in diffusion models further amplifies these errors. To address these challenges, we leverage a manifold hypothesis to explore the exposure bias problem in depth. Based on this geometric perspective, we propose a manifold constraint that effectively reduces exposure bias during accelerated sampling of diffusion models. Notably, our method involves no additional training and requires only minimal hyperparameter tuning. Extensive experiments demonstrate the effectiveness of our approach, achieving a FID score of 15.60 with 10-step SDXL on MS-COCO, surpassing the baseline by a reduction of 2.57 in FID.

Controlled generation with pre-trained Diffusion and Flow Matching models has vast applications. One strategy for guiding ODE-based generative models is through optimizing a target loss $R(x_1)$ while staying close to the prior distribution. Along this line, some recent work showed the effectiveness of guiding flow model by differentiating through its ODE sampling process. Despite the superior performance, the theoretical understanding of this line of methods is still preliminary, leaving space for algorithm improvement. Moreover, existing methods predominately focus on Euclidean data manifold, and there is a compelling need for guided flow methods on complex geometries such as SO(3), which prevails in high-stake scientific applications like protein design. We present OC-Flow, a general and theoretically grounded training-free framework for guided flow matching using optimal control. Building upon advances in optimal control theory, we develop effective and practical algorithms for solving optimal control in guided ODE-based generation and provide a systematic theoretical analysis of the convergence guarantee in both Euclidean and SO(3). We show that existing backprop-through-ODE methods can be interpreted as special cases of Euclidean OC-Flow. OC-Flow achieved superior performance in extensive experiments on text-guided image manipulation, conditional molecule generation, and all-atom peptide design.

Diffusion models have recently shown considerable potential in solving Bayesian inverse problems when used as priors. However, sampling from the resulting denoising posterior distributions remains a challenge as it involves intractable terms. To tackle this issue, state-of-the-art approaches formulate the problem as that of sampling from a surrogate diffusion model targeting the posterior and decompose its scores into two terms: the prior score and an intractable guidance term. While the former is replaced by the pre-trained score of the considered diffusion model, the guidance term has to be estimated. In this paper, we propose a novel approach that utilises a decomposition of the transitions which, in contrast to previous methods, allows a trade-off between the complexity of the intractable guidance term and that of the prior transitions. We validate the proposed approach through extensive experiments on linear and nonlinear inverse problems, including challenging cases with latent diffusion models as priors, and demonstrate its effectiveness in reconstructing electrocardiogram (ECG) from partial measurements for accurate cardiac diagnosis.

Discrete diffusion models have gained increasing attention for their ability to model complex distributions with tractable sampling and inference. However, the error analysis for discrete diffusion models remains less well-understood. In this work, we propose a comprehensive framework for the error analysis of discrete diffusion models based on Lévy-type stochastic integrals. By generalizing the Poisson random measure to that with a time-independent and state-dependent intensity, we rigorously establish a stochastic integral formulation of discrete diffusion models and provide the corresponding change of measure theorems that are intriguingly analogous to Itô integrals and Girsanov's theorem for their continuous counterparts. Our framework unifies and strengthens the current theoretical results on discrete diffusion models and obtains the first error bound for the $\tau$-leaping scheme in KL divergence. With error sources clearly identified, our analysis gives new insight into the mathematical properties of discrete diffusion models and offers guidance for the design of efficient and accurate algorithms for real-world discrete diffusion model applications.

We introduce GameGen-$\mathbb{X}$, the first diffusion transformer model specifically designed for both generating and interactively controlling open-world game videos. This model facilitates high-quality, open-domain generation by approximating various game elements, such as innovative characters, dynamic environments, complex actions, and diverse events. Additionally, it provides interactive controllability, predicting and altering future content based on the current clip, thus allowing for gameplay simulation. To realize this vision, we first collected and built an Open-World Video Game Dataset (OGameData) from scratch. It is the first and largest dataset for open-world game video generation and control, which comprises over one million diverse gameplay video clips with informative captions. GameGen-$\mathbb{X}$ undergoes a two-stage training process, consisting of pre-training and instruction tuning. Firstly, the model was pre-trained via text-to-video generation and video continuation, enabling long-sequence open-domain game video generation with improved fidelity and coherence. Further, to achieve interactive controllability, we designed InstructNet to incorporate game-related multi-modal control signal experts. This allows the model to adjust latent representations based on user inputs, advancing the integration of character interaction and scene content control in video generation. During instruction tuning, only the InstructNet is updated while the pre-trained foundation model is frozen, enabling the integration of interactive controllability without loss of diversity and quality of generated content. GameGen-$\mathbb{X}$ contributes to advancements in open-world game design using generative models. It demonstrates the potential of generative models to serve as auxiliary tools to traditional rendering techniques, demonstrating the potential for merging creative generation with interactive capabilities. The project will be available at https://github.com/GameGen-X/GameGen-X.

In this paper, we present GGSD, a novel graph generative model based on 1) the spectral decomposition of the graph Laplacian matrix and 2) a diffusion process. Specifically, we propose to use a denoising model to sample eigenvectors and eigenvalues from which we can reconstruct the graph Laplacian and adjacency matrix. Using the Laplacian spectrum allows us to naturally capture the structural characteristics of the graph and work directly in the node space while avoiding the quadratic complexity bottleneck that limits the applicability of other diffusion-based methods. This, in turn, is accomplished by truncating the spectrum, which, as we show in our experiments, results in a faster yet accurate generative process, and by designing a novel transformer-based architecture linear in the number of nodes. Our permutation invariant model can also handle node features by concatenating them to the eigenvectors of each node. An extensive set of experiments on both synthetic and real-world graphs demonstrates the strengths of our model against state-of-the-art alternatives.

Despite recent advancements in federated learning (FL), the integration of generative models into FL has been limited due to challenges such as high communication costs and unstable training in heterogeneous data environments. To address these issues, we propose PRISM, a FL framework tailored for generative models that ensures (i) stable performance in heterogeneous data distributions and (ii) resource efficiency in terms of communication cost and final model size. The key of our method is to search for an optimal stochastic binary mask for a random network rather than updating the model weights, identifying a sparse subnetwork with high generative performance; i.e., a ``strong lottery ticket''. By communicating binary masks in a stochastic manner, PRISM minimizes communication overhead. This approach, combined with the utilization of maximum mean discrepancy (MMD) loss and a mask-aware dynamic moving average aggregation method (MADA) on the server side, facilitates stable and strong generative capabilities by mitigating local divergence in FL scenarios. Moreover, thanks to its sparsifying characteristic, PRISM yields a lightweight model without extra pruning or quantization, making it ideal for environments such as edge devices. Experiments on MNIST, FMNIST, CelebA, and CIFAR10 demonstrate that PRISM outperforms existing methods, while maintaining privacy with minimal communication costs. PRISM is the first to successfully generate images under challenging non-IID and privacy-preserving FL environments on complex datasets, where previous methods have struggled.

Most existing graph diffusion models have significant bias problems. We observe that the forward diffusion’s maximum perturbation distribution in most models deviates from the standard Gaussian distribution, while reverse sampling consistently starts from a standard Gaussian distribution, which results in a reverse-starting bias. Together with the inherent exposure bias of diffusion models, this results in degraded generation quality. This paper proposes a comprehensive approach to mitigate both biases. To mitigate reverse-starting bias, we employ a newly designed Langevin sampling algorithm to align with the forward maximum perturbation distribution, establishing a new reverse-starting point. To address the exposure bias, we introduce a score correction mechanism based on a newly defined score difference. Our approach, which requires no network modifications, is validated across multiple models, datasets, and tasks, achieving state-of-the-art results.

While the human brain efficiently handles various computations with a limited number of neurons, traditional deep learning networks require a significant increase in parameters to improve performance. Yet, these parameters are used inefficiently as the networks employ the same amount of computation for inputs of the same size, regardless of the input's complexity. We address this inefficiency by introducing self-introspection capabilities to the network, enabling it to adjust the number of used parameters based on the internal representation of the task and adapt the computation time based on the task complexity. This enables the network to adaptively reuse parameters across tasks, dynamically adjusting the computational effort to match the complexity of the input. We demonstrate the effectiveness of this method on language modeling and computer vision tasks. Notably, our model achieves 96.62\% accuracy on ImageNet with just a three-layer network, surpassing much larger ResNet-50 and EfficientNet. When applied to a transformer architecture, the approach achieves 95.8\%/88.7\% F1 scores on the SQuAD v1.1/v2.0 datasets at negligible parameter cost. These results showcase the potential for dynamic and reflective computation, contributing to the creation of intelligent systems that efficiently manage resources based on input data complexity.

Histopathology Whole-Slide Images (WSIs) provide an important tool to assess cancer prognosis in computational pathology (CPATH). While existing survival analysis (SA) approaches have made exciting progress, they are generally limited to adopting highly-expressive network architectures and only coarse-grained patient-level labels to learn visual prognostic representations from gigapixel WSIs. Such learning paradigm suffers from critical performance bottlenecks, when facing present scarce training data and standard multi-instance learning (MIL) framework in CPATH. To overcome it, this paper, for the first time, proposes a new Vision-Language-based SA (VLSA) paradigm. Concretely, (1) VLSA is driven by pathology VL foundation models. It no longer relies on high-capability networks and shows the advantage of data efficiency. (2) In vision-end, VLSA encodes textual prognostic prior and then employs it as auxiliary signals to guide the aggregating of visual prognostic features at instance level, thereby compensating for the weak supervision in MIL. Moreover, given the characteristics of SA, we propose i) ordinal survival prompt learning to transform continuous survival labels into textual prompts; and ii) ordinal incidence function as prediction target to make SA compatible with VL-based prediction. Notably, VLSA's predictions can be interpreted intuitively by our Shapley values-based method. The extensive experiments on five datasets confirm the effectiveness of our scheme. Our VLSA could pave a new way for SA in CPATH by offering weakly-supervised MIL an effective means to learn valuable prognostic clues from gigapixel WSIs. Our source code is available at https://github.com/liupei101/VLSA.

We present Meissonic, which elevates non-autoregressive text-to-image Masked Image Modeling (MIM) to a level comparable with state-of-the-art diffusion models like SDXL. By incorporating a comprehensive suite of architectural innovations, advanced positional encoding strategies, and optimized sampling conditions, Meissonic substantially improves MIM's performance and efficiency. Additionally, we leverage high-quality training data, integrate micro-conditions informed by human preference scores, and employ feature compression layers to further enhance image fidelity and resolution. Our model not only matches but often exceeds the performance of existing methods in generating high-quality, high-resolution images. Extensive experiments validate Meissonic’s capabilities, demonstrating its potential as a new standard in text-to-image synthesis.

Despite advances in diffusion-based text-to-music (TTM) methods, efficient, high-quality generation remains a challenge. We introduce Presto!, an approach to inference acceleration for score-based diffusion transformers via reducing both sampling steps and cost per step. To reduce steps, we develop a new score-based distribution matching distillation (DMD) method for the EDM-family of diffusion models, the first GAN-based distillation method for TTM. To reduce the cost per step, we develop a simple, but powerful improvement to a recent layer distillation method that improves learning via better preserving hidden state variance. Finally, we combine our step and layer distillation methods together for a dual-faceted approach. We evaluate our step and layer distillation methods independently and show each yield best-in-class performance. Our combined distillation method can generate high-quality outputs with improved diversity, accelerating our base model by 10-18x (230/435ms latency for 32 second mono/stereo 44.1kHz, 15x faster than the comparable SOTA model) — the fastest TTM to our knowledge.

Diffusion-based text-to-image generation models trained on extensive text-image pairs have demonstrated the ability to produce photorealistic images aligned with textual descriptions. However, a significant limitation of these models is their slow sample generation process, which requires iterative refinement through the same network. To overcome this, we introduce a data-free guided distillation method that enables the efficient distillation of pretrained Stable Diffusion models without access to the real training data, often restricted due to legal, privacy, or cost concerns. This method enhances Score identity Distillation (SiD) with Long and Short Classifier-Free Guidance (LSG), an innovative strategy that applies Classifier-Free Guidance (CFG) not only to the evaluation of the pretrained diffusion model but also to the training and evaluation of the fake score network. We optimize a model-based explicit score matching loss using a score-identity-based approximation alongside our proposed guidance strategies for practical computation. By exclusively training with synthetic images generated by its one-step generator, our data-free distillation method rapidly improves FID and CLIP scores, achieving state-of-the-art FID performance while maintaining a competitive CLIP score. Notably, the one-step distillation of Stable Diffusion 1.5 achieves an FID of 8.15 on the COCO-2014 validation set, a record low value under the data-free setting. Our code and checkpoints are available at https://github.com/mingyuanzhou/SiD-LSG.

Text-to-motion generation has significant potential in a wide range of applications including animation, robotics, and AR/VR. While recent works on masked motion models are promising, the task remains challenging due to the inherent ambiguity in text and the complexity of human motion dynamics. To overcome the issues, we propose a novel text-to-motion generation framework that integrates two key components: Hard Token Mining (HTM) and a Hierarchical Generative Masked Motion Model (HGM³). Our HTM identifies and masks challenging regions in motion sequences and directs the model to focus on hard-to-learn components for efficacy. Concurrently, the hierarchical model uses a semantic graph to represent sentences at different granularity, allowing the model to learn contextually feasible motions. By leveraging a shared-weight masked motion model, it reconstructs the same sequence under different conditioning levels and facilitates comprehensive learning of complex motion patterns. During inference, the model progressively generates motions by incrementally building up coarse-to-fine details. Extensive experiments on benchmark datasets, including HumanML3D and KIT-ML, demonstrate that our method outperforms existing methods in both qualitative and quantitative measures for generating context-aware motions.

We propose GALA, a novel representation of 3D shapes that (i) excels at capturing and reproducing complex geometry and surface details, (ii) is computationally efficient, and (iii) lends itself to 3D generative modelling with modern, diffusion-based schemes. The key idea of GALA is to exploit both the global sparsity of surfaces within a 3D volume and their local surface properties. Sparsity is promoted by covering only the 3D object boundaries, not empty space, with an ensemble of tree root voxels. Each voxel contains an octree to further limit storage and compute to regions that contain surfaces. Adaptivity is achieved by fitting one local and geometry-aware coordinate frame in each non-empty leaf node. Adjusting the orientation of the local grid, as well as the anisotropic scales of its axes, to the local surface shape greatly increases the amount of detail that can be stored in a given amount of memory, which in turn allows for quantization without loss of quality. With our optimized C++/CUDA implementation, GALA can be fitted to an object in less than 10 seconds. Moreover, the representation can efficiently be flattened and manipulated with transformer networks. We provide a cascaded generation pipeline capable of generating 3D shapes with great geometric detail. For more information, please visit our project page.

Urban scene generation has been developing rapidly recently. However, existing methods primarily focus on generating static and single-frame scenes, overlooking the inherently dynamic nature of real-world driving environments. In this work, we introduce DynamicCity, a novel 4D occupancy generation framework capable of generating large-scale, high-quality dynamic 4D scenes with semantics. DynamicCity mainly consists of two key models. 1) A VAE model for learning HexPlane as the compact 4D representation. Instead of using naive averaging operations, DynamicCity employs a novel Projection Module to effectively compress 4D features into six 2D feature maps for HexPlane construction, which significantly enhances HexPlane fitting quality (up to 12.56 mIoU gain). Furthermore, we utilize an Expansion & Squeeze Strategy to reconstruct 3D feature volumes in parallel, which improves both network training efficiency and reconstruction accuracy than naively querying each 3D point (up to 7.05 mIoU gain, 2.06x training speedup, and 70.84\% memory reduction). 2) A DiT-based diffusion model for HexPlane generation. To make HexPlane feasible for DiT generation, a Padded Rollout Operation is proposed to reorganize all six feature planes of the HexPlane as a squared 2D feature map. In particular, various conditions could be introduced in the diffusion or sampling process, supporting versatile 4D generation applications, such as trajectory- and command-driven generation, inpainting, and layout-conditioned generation. Extensive experiments on the CarlaSC and Waymo datasets demonstrate that DynamicCity significantly outperforms existing state-of-the-art 4D occupancy generation methods across multiple metrics. The code and models have been released to facilitate future research.

Software engineers operating in complex and dynamic environments must continuously adapt to evolving requirements, learn iteratively from experience, and reconsider their approaches based on new insights. However, current large language model (LLM)-based software agents often follow linear, sequential processes that prevent backtracking and exploration of alternative solutions, limiting their ability to rethink their strategies when initial approaches prove ineffective. To address these challenges, we propose SWE-Search, a multi-agent framework that integrates Monte Carlo Tree Search (MCTS) with a self-improvement mechanism to enhance software agents' performance on repository-level software tasks. SWE-Search extends traditional MCTS by incorporating a hybrid value function that leverages LLMs for both numerical value estimation and qualitative evaluation. This enables self-feedback loops where agents iteratively refine their strategies based on both quantitative numerical evaluations and qualitative natural language assessments of pursued trajectories. The framework includes a SWE-Agent for adaptive exploration, a Value Agent for iterative feedback, and a Discriminator Agent that facilitates multi-agent debate for collaborative decision-making. Applied to the SWE-bench benchmark, our approach demonstrates a 23% relative improvement in performance across five models compared to standard open-source agents without MCTS. Our analysis reveals how performance scales with increased inference-time compute through deeper search, providing a pathway to improve software agents without requiring larger models or additional training data. This highlights the potential of self-evaluation driven search techniques in complex software engineering environments.

Large-scale diffusion models have achieved remarkable performance in generative tasks. Beyond their initial training applications, these models have proven their ability to function as versatile plug-and-play priors. For instance, 2D diffusion models can serve as loss functions to optimize 3D implicit models. Rectified Flow, a novel class of generative models, has demonstrated superior performance across various domains. Compared to diffusion-based methods, rectified flow approaches surpass them in terms of generation quality and efficiency. In this work, we present theoretical and experimental evidence demonstrating that rectified flow based methods offer similar functionalities to diffusion models — they can also serve as effective priors. Besides the generative capabilities of diffusion priors, motivated by the unique time-symmetry properties of rectified flow models, a variant of our method can additionally perform image inversion. Experimentally, our rectified flow based priors outperform their diffusion counterparts — the SDS and VSD losses — in text-to-3D generation. Our method also displays competitive performance in image inversion and editing. Code is available at: https://github.com/yangxiaofeng/rectifiedflowprior.

Recent advancements in diffusion models have led to significant improvements in the generation and animation of 4D full-body human-object interactions (HOI). Nevertheless, existing methods primarily focus on SMPL-based motion generation, which is limited by the scarcity of realistic large-scale interaction data. This constraint affects their ability to create everyday HOI scenes. This paper addresses this challenge using a zero-shot approach with a pre-trained diffusion model. Despite this potential, achieving our goals is difficult due to the diffusion model's lack of understanding of ''where'' and ''how'' objects interact with the human body. To tackle these issues, we introduce AvatarGO, a novel framework designed to generate animatable 4D HOI scenes directly from textual inputs. Specifically, 1) for the ''where'' challenge, we propose LLM-guided contact retargeting, which employs Lang-SAM to identify the contact body part from text prompts, ensuring precise representation of human-object spatial relations. 2) For the ''how'' challenge, we introduce correspondence-aware motion optimization that constructs motion fields for both human and object models using the linear blend skinning function from SMPL-X. Our framework not only generates coherent compositional motions, but also exhibits greater robustness in handling penetration issues. Extensive experiments with existing methods validate AvatarGO's superior generation and animation capabilities on a variety of human-object pairs and diverse poses. As the first attempt to synthesize 4D avatars with object interactions, we hope AvatarGO could open new doors for human-centric 4D content creation.

Recent advances in Customized Concept Swapping (CCS) enable a text-to-image model to swap a concept in the source image with a customized target concept. However, the existing methods still face the challenges of $\textit{\textbf{inconsistency}}$ and $\textit{\textbf{inefficiency}}$. They struggle to maintain consistency in both the foreground and background during concept swapping, especially when the shape difference is large between objects. Additionally, they either require time-consuming training processes or involve redundant calculations during inference. To tackle these issues, we introduce InstantSwap, a new CCS method that aims to handle sharp shape disparity at speed. Specifically, we first extract the bbox of the object in the source image $\textit{automatically}$ based on attention map analysis and leverage the bbox to achieve both foreground and background consistency. For background consistency, we remove the gradient outside the bbox during the swapping process so that the background is free from being modified. For foreground consistency, we employ a cross-attention mechanism to inject semantic information into both source and target concepts inside the box. This helps learn semantic-enhanced representations that encourage the swapping process to focus on the foreground objects. To improve swapping speed, we avoid computing gradients at each timestep but instead calculate them periodically to reduce the number of forward passes, which improves efficiency a lot with a little sacrifice on performance. Finally, we establish a benchmark dataset to facilitate comprehensive evaluation. Extensive evaluations demonstrate the superiority and versatility of InstantSwap.

Functional magnetic resonance imaging (fMRI) is essential for mapping brain activity but faces challenges like lengthy acquisition time and sensitivity to patient movement, limiting its clinical and machine learning applications. While generative models such as diffusion models can synthesize fMRI signals to alleviate these issues, they often underperform due to neglecting the brain's complex structural and dynamic properties.To address these limitations, we propose the Physiological Dynamics-Driven Hierarchical Diffusion Model, a novel framework integrating two key brain physiological properties into the diffusion process: brain hierarchical regional interactions and multifractal dynamics. To model complex interactions among brain regions, we construct hypergraphs based on the prior knowledge of brain functional parcellation reflected by resting-state functional connectivity (rsFC). This enables the aggregation of fMRI signals across multiple scales and generates hierarchical signals. Additionally, by incorporating the prediction of two key dynamics properties of fMRI—the multifractal spectrum and generalized Hurst exponent—our framework effectively guides the diffusion process, ensuring the preservation of the scale-invariant characteristics inherent in real fMRI data.Our framework employs progressive diffusion generation, with signals representing broader brain region information conditioning those that capture localized details, and unifies multiple inputs during denoising for balanced integration.Experiments demonstrate that our model generates physiologically realistic fMRI signals, potentially reducing acquisition time and enhancing data quality, benefiting clinical diagnostics and machine learning in neuroscience.

Generating compact and sharply detailed 3D meshes poses a significant challenge for current 3D generative models. Different from extracting dense meshes from neural representation, some recent works try to model the native mesh distribution (i.e., a set of triangles), which generates more compact results as humans crafted. However, due to the complexity and variety of mesh topology, most of these methods are typically limited to generating meshes with simple geometry. In this paper, we introduce a generic and scalable mesh generation framework PivotMesh, which makes an initial attempt to extend the native mesh generation to large-scale datasets. We employ a transformer-based autoencoder to encode meshes into discrete tokens and decode them from face level to vertex level hierarchically. Subsequently, to model the complex typology, our model first learns to generate pivot vertices as coarse mesh representation and then generate the complete mesh tokens with the same auto-regressive Transformer. This reduces the difficulty compared with directly modeling the mesh distribution and further improves the model controllability. PivotMesh demonstrates its versatility by effectively learning from both small datasets like Shapenet, and large-scale datasets like Objaverse and Objaverse-xl. Extensive experiments indicate that PivotMesh can generate compact and sharp 3D meshes across various categories, highlighting its great potential for native mesh modeling.

Lévy-Itô denoising diffusion models relying on isotropic α-stable noise instead of Gaussian distribution have recently been shown to improve performance of conventional diffusion models in image generation on imbalanced datasets while performing comparably in the standard settings. However, the stochastic algorithm of sampling from such models consists in solving the stochastic differential equation describing only an approximate inverse of the process of adding α-stable noise to data which may lead to suboptimal performance. In this paper, we derive a parametric family of stochastic differential equations whose solutions have the same marginal densities as those of the forward diffusion and show that the appropriate choice of the parameter values can improve quality of the generated images when the number of reverse diffusion steps is small. Also, we demonstrate that Lévy-Itô diffusion models are applicable to diverse domains and show that a well-trained text-to-speech Lévy-Itô model may have advantages over standard diffusion models on highly imbalanced datasets.

Diffusion models excel at creating visually impressive images but often struggle to generate images with a specified topology. The Betti number, which represents the number of structures in an image, is a fundamental measure in topology. Yet, diffusion models fail to satisfy even this basic constraint. This limitation restricts their utility in applications requiring exact control, like robotics and environmental modeling. To address this, we propose TopoDiffusionNet (TDN), a novel approach that enforces diffusion models to maintain the desired topology. We leverage tools from topological data analysis, particularly persistent homology, to extract the topological structures within an image. We then design a topology-based objective function to guide the denoising process, preserving intended structures while suppressing noisy ones. Our experiments across four datasets demonstrate significant improvements in topological accuracy. TDN is the first to integrate topology with diffusion models, opening new avenues of research in this area.

Adding Object into images based on text instructions is a challenging task in semantic image editing, requiring a balance between preserving the original scene and seamlessly integrating the new object in a fitting location. Despite extensive efforts, existing models often struggle with this balance, particularly with finding a natural location for adding an object in complex scenes. We introduce Add-it, a training-free approach that extends diffusion models' attention mechanisms to incorporate information from three key sources: the scene image, the text prompt, and the generated image itself. Our weighted extended-attention mechanism maintains structural consistency and fine details while ensuring natural object placement. Without task-specific fine-tuning, Add-it achieves state-of-the-art results on both real and generated image insertion benchmarks, including our newly constructed "Additing Affordance Benchmark" for evaluating object placement plausibility, outperforming supervised methods. Human evaluations show that Add-it is preferred in over 80% of cases, and it also demonstrates improvements in various automated metrics.

Motion-based controllable video generation offers the potential for creating captivating visual content. Existing methods typically necessitate model training to encode particular motion cues or incorporate fine-tuning to inject certain motion patterns, resulting in limited flexibility and generalization. In this work, we propose MotionClone, a training-free framework that enables motion cloning from reference videos to versatile motion-controlled video generation, including text-to-video and image-to-video. Based on the observation that the dominant components in temporal-attention maps drive motion synthesis, while the rest mainly capture noisy or very subtle motions, MotionClone utilizes sparse temporal attention weights as motion representations for motion guidance, facilitating diverse motion transfer across varying scenarios. Meanwhile, MotionClone allows for the direct extraction of motion representation through a single denoising step, bypassing the cumbersome inversion processes and thus promoting both efficiency and flexibility. Extensive experiments demonstrate that MotionClone exhibits proficiency in both global camera motion and local object motion, with notable superiority in terms of motion fidelity, textual alignment, and temporal consistency.

As deep generative models have progressed, recent work has shown them to be capable of memorizing and reproducing training datapoints when deployed. These findings call into question the usability of generative models, especially in light of the legal and privacy risks brought about by memorization. To better understand this phenomenon, we propose the *manifold memorization hypothesis* (MMH), a geometric framework which leverages the manifold hypothesis into a clear language in which to reason about memorization. We propose to analyze memorization in terms of the relationship between the dimensionalities of $(i)$ the ground truth data manifold and $(ii)$ the manifold learned by the model. This framework provides a formal standard for "how memorized" a datapoint is and systematically categorizes memorized data into two types: memorization driven by overfitting and memorization driven by the underlying data distribution. By analyzing prior work in the context of the MMH, we explain and unify assorted observations in the literature. We empirically validate the MMH using synthetic data and image datasets up to the scale of Stable Diffusion, developing new tools for detecting and preventing generation of memorized samples in the process.

Large Generative Models (LGMs) such as GPT, Stable Diffusion, Sora, and Suno are trained on a huge amount of texts, images, videos, and audio that are extremely diverse from numerous domains. This large-scale training paradigm on diverse well-curated data enhances the creativity and diversity of the generated content. However, all previous graph-generative models (e.g., GraphRNN, MDVAE, MoFlow, GDSS, and DiGress) have been trained only on one dataset each time, which cannot replicate the revolutionary success achieved by LGMs in other fields. To remedy this crucial gap, we propose a large-scale training paradigm that uses a large corpus of graphs (over 5000 graphs) from 13 domains, leading to the development of large graph generative models (LGGMs). We empirically demonstrate that the pre-trained LGGMs have superior zero-shot generative capability to existing graph generative models. Furthermore, our pre-trained LGGMs can be easily fine-tuned with graphs from target domains and demonstrate even better performance than those directly trained from scratch, behaving as a solid starting point for real-world customization. Inspired by Stable Diffusion, we further equip LGGMs with the Text-to-Graph generation capability, such as providing the description of the network name and domain (i.e., "The power-1138-bus graph represents a network of buses in a power distribution system.") and network statistics (i.e., "The graph has a low average degree, suitable for modeling social media interactions."). This Text-to-Graph capability integrates the extensive world knowledge in the underlying language model, offering users fine-grained control of the generated graphs. We release the code, the model checkpoint, and the datasets at https://github.com/KINDLab-Fly/LGGM.

While transformers have been at the core of most recent advancements in sequence generative models, their computational cost remains quadratic in sequence length.Several subquadratic architectures have been proposed to address this computational issue. Some of them, including long convolution sequence models (LCSMs), such as Hyena, address this issue at training time but remain quadratic during inference. We propose a method for speeding up LCSMs' exact inference to quasilinear time, identify the key properties that make this possible, and propose a general framework that exploits these. Our approach, inspired by previous work on relaxed polynomial interpolation, is based on a tiling which helps decrease memory movement and share computation. It has the added benefit of allowing for almost complete parallelization across layers of the position-mixing part of the architecture. Empirically, we provide a proof of concept implementation for Hyena, which gets up to $7.8\times$ end-to-end improvement over standard inference by improving $110\times$ within the position-mixing part.

We present 4DiM, a cascaded diffusion model for 4D novel view synthesis (NVS), supporting generation with arbitrary camera trajectories and timestamps, in natural scenes, conditioned on one or more images. With a novel architecture and sampling procedure, we enable training on a mixture of 3D (with camera pose), 4D (pose+time) and video (time but no pose) data, which greatly improves generalization to unseen images and camera pose trajectories over prior works which generally operate in limited domains (e.g., object centric).4DiM is the first-ever NVS method with intuitive metric-scale camera pose control enabled by our novel calibration pipeline for structure-from-motion-posed data. Experiments demonstrate that 4DiM outperforms prior 3D NVS models both in terms of image fidelity and pose alignment, while also enabling the generation of scene dynamics. 4DiM provides a general framework for a variety of tasks including single-image-to-3D, two-image-to-video (interpolation and extrapolation), and pose-conditioned video-to-video translation, which we illustrate qualitatively on a variety of scenes.See https://4d-diffusion.github.io for video samples.

Breast cancer bone metastasis (BCBM) affects women’s health globally, calling for the development of effective diagnosis and prognosis solutions. While deep learning has exhibited impressive capacities across various healthcare domains, its applicability in BCBM diseases is consistently hindered by the lack of an open, large-scale, deep learning-ready dataset. As such, we introduce the Bone Metastasis (BoneMet) dataset, the first large-scale, publicly available, high-resolution medical resource, which is derived from a well-accepted murine BCBM model. The unique advantage of BoneMet over existing human datasets is repeated sequential scans per subject over the entire disease development phases. The dataset consists of over 67 terabytes of multi-modal medical data, including 2D X-ray images, 3D CT scans, and detailed biological data (e.g., medical records and bone quantitative analysis), collected from more than five hundreds mice spanning from 2019 to 2024. Our BoneMet dataset is well-organized into six components, i.e., RotationX-Ray, Recon-CT, Seg-CT, Regist-CT, RoI-CT, and MiceMediRec. We further show that BoneMet can be readily adopted to build versatile, large-scale AI models for managing BCBM diseases in terms of diagnosis using 2D or 3D images, prognosis of bone deterioration, and sparse-angle 3D reconstruction for safe long-term disease monitoring. Our preliminary results demonstrate that BoneMet has the potentials to jump-start the development and fine-tuning of AI-driven solutions prior to their applications to human patients. To facilitate its easy access and wide dissemination, we have created the BoneMet package, providing three APIs that enable researchers to (i) flexibly process and download the BoneMet data filtered by specific time frames; and (ii) develop and train large-scale AI models for precise BCBM diagnosis and prognosis. The BoneMet dataset is officially available on Hugging Face Datasets at https://huggingface.co/datasets/BoneMet/BoneMet. The BoneMet package is available on the Python Package Index (PyPI) at https://pypi.org/project/BoneMet. Code and tutorials are available at https://github.com/Tiankuo528/BoneMet.

Diffusion models have emerged as highly effective techniques for inpainting, however, they remain constrained by slow sampling rates. While recent advances have enhanced generation quality, they have also increased sampling time, thereby limiting scalability in real-world applications. We investigate the generative sampling process of diffusion-based inpainting models and observe that these models make minimal use of the input condition during the initial sampling steps. As a result, the sampling trajectory deviates from the data manifold, requiring complex synchronization mechanisms to realign the generation process. To address this, we propose Time-aware Diffusion Paint (TD-Paint), a novel approach that adapts the diffusion process by modeling variable noise levels at the pixel level. This technique allows the model to efficiently use known pixel values from the start, guiding the generation process toward the target manifold. By embedding this information early in the diffusion process, TD-Paint significantly accelerates sampling without compromising image quality. Unlike conventional diffusion-based inpainting models, which require a dedicated architecture or an expensive generation loop, TD-Paint achieves faster sampling times without architectural modifications. Experimental results across three datasets show that TD-Paint outperforms state-of-the-art diffusion models while maintaining lower complexity.

Generating street-view images from satellite imagery is a challenging task, particularly in maintaining accurate pose alignment and incorporating diverse environmental conditions. While diffusion models have shown promise in generative tasks, their ability to maintain strict pose alignment throughout the diffusion process is limited. In this paper, we propose a novel Iterative Homography Adjustment (IHA) scheme applied during the denoising process, which effectively addresses pose misalignment and ensures spatial consistency in the generated street-view images. Additionally, currently, available datasets for satellite-to-street-view generation are limited in their diversity of illumination and weather conditions, thereby restricting the generalizability of the generated outputs. To mitigate this, we introduce a text-guided illumination and weather-controlled sampling strategy that enables fine-grained control over the environmental factors. Extensive quantitative and qualitative evaluations demonstrate that our approach significantly improves pose accuracy and enhances the diversity and realism of generated street-view images, setting a new benchmark for satellite-to-street-view generation tasks.

The probabilistic diffusion model has become highly effective across various domains. Typically, sampling from a diffusion model involves using a denoising distribution characterized by a Gaussian with a learned mean and either fixed or learned covariances. In this paper, we leverage the recently proposed covariance moment matching technique and introduce a novel method for learning the diagonal covariances. Unlike traditional data-driven covariance approximation approaches, our method involves directly regressing the optimal analytic covariance using a new, unbiased objective named Optimal Covariance Matching (OCM). This approach can significantly reduce the approximation error in covariance prediction. We demonstrate how our method can substantially enhance the sampling efficiency, recall rate and likelihood of both diffusion models and latent diffusion models.

Diffusion and flow matching models have recently been used to solve various linear inverse problems in image restoration, such as super-resolution and inpainting. Using a pre-trained diffusion or flow-matching model as a prior, most existing methods modify the reverse-time sampling process by incorporating the likelihood information from the measurement. However, they struggle in challenging scenarios, such as high measurement noise or severe ill-posedness. In this paper, we propose Flow with Interpolant Guidance (FIG), an algorithm where reverse-time sampling is efficiently guided with measurement interpolants through theoretically justified schemes. Experimentally, we demonstrate that FIG efficiently produces highly competitive results on a variety of linear image reconstruction tasks on natural image datasets, especially for challenging tasks. Our code is available at: https://riccizz.github.io/FIG/.

We propose a diffusion-based approach for Text-to-Image (T2I) generation with interactive 3D layout control.Layout control has been widely studied to alleviate the shortcomings of T2I diffusion models in understanding objects' placement and relationships from text descriptions.Nevertheless, existing approaches for layout control are limited to 2D layouts, require the user to provide a static layout beforehand, and fail to preserve generated images under layout changes.This makes these approaches unsuitable for applications that require 3D object-wise control and iterative refinements, e.g., interior design and complex scene generation. To this end, we leverage the recent advancements in depth-conditioned T2I models and propose a novel approach for interactive 3D layout control.We replace the traditional 2D boxes used in layout control with 3D boxes.Furthermore, we revamp the T2I task as a multi-stage generation process, where at each stage, the user can insert, change, and move an object in 3D while preserving objects from earlier stages.We achieve this through a novel Dynamic Self-Attention (DSA) module and a consistent 3D object translation strategy.To evaluate our approach, we establish a benchmark and an evaluation protocol for interactive 3D layout control.Experiments show that our approach can generate complicated scenes based on 3D layouts, outperforming the standard depth-conditioned T2I methods by two-folds on object generation success rate.Moreover, it outperforms all methods in comparison on preserving objects under layout changes.Project Page: https://abdo-eldesokey.github.io/build-a-scene/

The machine learning community is increasingly recognizing the importance of fostering trust and safety in modern generative AI (GenAI) models. We posit machine unlearning (MU) as a crucial foundation for developing safe, secure, and trustworthy GenAI models. Traditional MU methods often rely on stringent assumptions and require access to real data. This paper introduces Score Forgetting Distillation (SFD), an innovative MU approach that promotes the forgetting of undesirable information in diffusion models by aligning the conditional scores of "unsafe" classes or concepts with those of "safe" ones. To eliminate the need for real data, our SFD framework incorporates a score-based MU loss into the score distillation objective of a pretrained diffusion model. This serves as a regularization term that preserves desired generation capabilities while enabling the production of synthetic data through a one-step generator. Our experiments on pretrained label-conditional and text-to-image diffusion models demonstrate that our method effectively accelerates the forgetting of target classes or concepts during generation, while preserving the quality of other classes or concepts. This unlearned and distilled diffusion not only pioneers a novel concept in MU but also accelerates the generation speed of diffusion models. Our experiments and studies on a range of diffusion models and datasets confirm that our approach is generalizable, effective, and advantageous for MU in diffusion models. Code is available at https://github.com/tqch/score-forgetting-distillation. (Warning: This paper contains sexually explicit imagery, discussions of pornography, racially-charged terminology, and other content that some readers may find disturbing, distressing, and/or offensive.)

Perceiving and generating diverse modalities are crucial for AI models to effectively learn from and engage with real-world signals, necessitating reliable evaluations for their development. We identify two major issues in current evaluations: (1) inconsistent standards, shaped by different communities with varying protocols and maturity levels; and (2) significant query, grading, and generalization biases. To address these, we introduce MixEval-X, the first any-to-any, real-world benchmark designed to optimize and standardize evaluations across diverse input and output modalities. We propose multi-modal benchmark mixture and adaptation-rectification pipelines to reconstruct real-world task distributions, ensuring evaluations generalize effectively to real-world use cases. Extensive meta-evaluations show our approach effectively aligns benchmark samples with real-world task distributions. Meanwhile, MixEval-X's model rankings correlate strongly with that of crowd-sourced real-world evaluations (up to 0.98) while being much more efficient. We provide comprehensive leaderboards to rerank existing models and organizations and offer insights to enhance understanding of multi-modal evaluations and inform future research.

We present the first undetectable watermarking scheme for generative image models.Undetectability ensures that no efficient adversary can distinguish between watermarked and un-watermarked images, even after making many adaptive queries.In particular, an undetectable watermark does not degrade image quality under any efficiently computable metric.Our scheme works by selecting the initial latents of a diffusion model using a pseudorandom error-correcting code (Christ and Gunn, 2024), a strategy which guarantees undetectability and robustness. We experimentally demonstrate that our watermarks are quality-preserving and robust using Stable Diffusion 2.1.Our experiments verify that, in contrast to every prior scheme we tested, our watermark does not degrade image quality.Our experiments also demonstrate robustness: existing watermark removal attacks fail to remove our watermark from images without significantly degrading the quality of the images.Finally, we find that we can robustly encode 512 bits in our watermark, and up to 2500 bits when the images are not subjected to watermark removal attacks.Our code is available at https://github.com/XuandongZhao/PRC-Watermark.

Implementing Boolean functions with circuits consisting of logic gates is fundamental in digital computer design. However, the implemented circuit must be exactly equivalent, which hinders generative neural approaches on this task due to their occasionally wrong predictions. In this study, we introduce a generative neural model, the “Circuit Transformer”, which eliminates such wrong predictions and produces logic circuits strictly equivalent to given Boolean functions. The main idea is a carefully designed decoding mechanism that builds a circuit step-by-step by generating tokens, which has beneficial “cutoff properties” that block a candidate token once it invalidate equivalence. In such a way, the proposed model works similar to typical LLMs while logical equivalence is strictly preserved. A Markov decision process formulation is also proposed for optimizing certain objectives of circuits. Experimentally, we trained an 88-million-parameter Circuit Transformer to generate equivalent yet more compact forms of input circuits, outperforming existing neural approaches on both synthetic and real world benchmarks, without any violation of equivalence constraints.Code: https://github.com/snowkylin/circuit-transformer

The global self-attention mechanism in diffusion transformers involves redundant computation due to the sparse and redundant nature of visual information, and the attention map of tokens within a spatial window shows significant similarity. To address this redundancy, we propose the Proxy-Tokenized Diffusion Transformer (PT-DiT), which employs sparse representative token attention (where the number of representative tokens is much smaller than the total number of tokens) to efficiently model global visual information. Specifically, within each transformer block, we compute an averaging token from each spatial-temporal window to serve as a proxy token for that region. The global semantics are captured through the self-attention of these proxy tokens and then injected into all latent tokens via cross-attention. Simultaneously, we introduce window and shift window attention to address the limitations in detail modeling caused by the sparse attention mechanism. Building on the well-designed PT-DiT, we further develop the PT-T2I/V family, which includes a variety of models for T2I, T2V, and T2MV tasks. Experimental results show that PT-DiT achieves competitive performance while reducing computational complexity in image and video generation tasks (e.g., a reduction 59\% compared to DiT and a reduction 34\% compared to PixArt-$\alpha$). The visual exhibition of and code are available at https://360cvgroup.github.io/Qihoo-T2X/.

The problem of symbolic regression (SR) arises in many different applications, such as identifying physical laws or deriving mathematical equations describing the behavior of financial markets from given data. Various methods exist to address the problem of SR, often based on genetic programming. However, these methods are usually complicated and involve various hyperparameters. In this paper, we present our new approach ParFam that utilizes parametric families of suitable symbolic functions to translate the discrete symbolic regression problem into a continuous one, resulting in a more straightforward setup compared to current state-of-the-art methods. In combination with a global optimizer, this approach results in a highly effective method to tackle the problem of SR. We theoretically analyze the expressivity of ParFam and demonstrate its performance with extensive numerical experiments based on the common SR benchmark suit SRBench, showing that we achieve state-of-the-art results. Moreover, we present an extension incorporating a pre-trained transformer network (DL-ParFam) to guide ParFam, accelerating the optimization process by up to two magnitudes. Our code and results can be found at https://anonymous.4open.science/r/parfam-D402.

How humans can effectively and efficiently acquire images has always been a perennial question. A classic solution is text-to-image retrieval from an existing database; however, the limited database typically lacks creativity. By contrast, recent breakthroughs in text-to-image generation have made it possible to produce attractive and counterfactual visual content, but it faces challenges in synthesizing knowledge-intensive images. In this work, we rethink the relationship between text-to-image generation and retrieval, proposing a unified framework for both tasks with one single Large Multimodal Model (LMM). Specifically, we first explore the intrinsic discriminative abilities of LMMs and introduce an efficient generative retrieval method for text-to-image retrieval in a training-free manner. Subsequently, we unify generation and retrieval autoregressively and propose an autonomous decision mechanism to choose the best-matched one between generated and retrieved images as the response to the text prompt. To standardize the evaluation of unified text-to-image generation and retrieval, we construct TIGeR-Bench, a benchmark spanning both creative and knowledge-intensive domains. Extensive experiments on TIGeR-Bench and two retrieval benchmarks, i.e., Flickr30K and MS-COCO, demonstrate the superiority of our proposed framework.

Diffusion models have greatly improved visual generation but are hindered by slow generation speed due to the computationally intensive nature of solving generative ODEs. Rectified flow, a widely recognized solution, improves generation speed by straightening the ODE path. Its key components include: 1) using the linear interpolating diffusion form of flow-matching, 2) employing $\boldsymbol v$-prediction, and 3) performing rectification (a.k.a. reflow). In this paper, we argue that the success of rectification primarily lies in using a pretrained diffusion model to obtain matched pairs of noise and samples, followed by retraining with these matched noise-sample pairs. Based on this, components 1) and 2) are unnecessary. Furthermore, we highlight that straightness is not an essential training target for rectification; rather, it is a specific case of flow-matching models. The more critical training target is to achieve a first-order approximate ODE path, which is inherently curved for models like DDPM and Sub-VP. Building on this insight, we propose Rectified Diffusion, which generalizes the design space and application scope of rectification to encompass the broader category of diffusion models, rather than being restricted to flow-matching models. We validate our method on Stable Diffusion v1-5 and Stable Diffusion XL. Our method not only greatly simplifies the training procedure of rectified flow-based previous works (e.g., InstaFlow) but also achieves superior performance with even lower training cost. Our code is available at https://github.com/G-U-N/Rectified-Diffusion.

Estimating an individual's potential outcomes under counterfactual treatments is a challenging task for traditional causal inference and supervised learning approaches when the outcome is high-dimensional (e.g. gene expressions, facial images) and covariates are relatively limited. In this case, to predict one's outcomes under counterfactual treatments, it is crucial to leverage individual information contained in the observed outcome in addition to the covariates. Prior works using variational inference in counterfactual generative modeling have been focusing on neural adaptations and model variants within the conditional variational autoencoder formulation, which we argue is fundamentally ill-suited to the notion of counterfactual in causal inference. In this work, we present a novel variational Bayesian causal inference framework and its theoretical backings to properly handle counterfactual generative modeling tasks, through which we are able to conduct counterfactual supervision end-to-end during training without any counterfactual samples, and encourage disentangled exogenous noise abduction that aids the correct identification of causal effect in counterfactual generations. In experiments, we demonstrate the advantage of our framework compared to state-of-the-art models in counterfactual generative modeling on multiple benchmarks.

We establish global well-posedness and convergence of the score-based generative models (SGM) under minimal general assumptions of initial data for score estimation. For the smooth case, we start from a Lipschitz bound of the score function with optimal time length. The optimality is validated by an example whose Lipschitz constant of scores is bounded at initial but blows up in finite time. This necessitates the separation of time scales in conventional bounds for non-log-concave distributions. In contrast, our follow up analysis only relies on a local Lipschitz condition and is valid globally in time. This leads to the convergence of numerical scheme without time separation. For the non-smooth case, we show that the optimal Lipschitz bound is $O(1/t)$ in the point-wise sense for distributions supported on a compact, smooth and low-dimensional manifold with boundary.

Diffusion probabilistic models (DPMs), while effective in generating high-quality samples, often suffer from high computational costs due to their iterative sampling process. To address this, we propose an enhanced ODE-based sampling method for DPMs inspired by Richardson extrapolation, which reduces numerical error and improves convergence rates. Our method, RX-DPM, leverages multiple ODE solutions at intermediate time steps to extrapolate the denoised prediction in DPMs. Our method, RX-DPM, leverages multiple ODE solutions at intermediate time steps to extrapolate the denoised prediction in DPMs. This significantly enhances the accuracy of estimations for the final sample while maintaining the number of function evaluations (NFEs). Unlike standard Richardson extrapolation, which assumes uniform discretization of the time grid, we develop a more general formulation tailored to arbitrary time step scheduling, guided by local truncation error derived from a baseline sampling method. The simplicity of our approach facilitates accurate estimation of numerical solutions without significant computational overhead, and allows for seamless and convenient integration into various DPMs and solvers. Additionally, RX-DPM provides explicit error estimates, effectively demonstrating the faster convergence as the leading error term's order increases. Through a series of experiments, we show that the proposed method improves the quality of generated samples without requiring additional sampling iterations.

The dynamic imbalance of the fore-background is a major challenge in video object counting, which is usually caused by the sparsity of target objects. This remains understudied in existing works and often leads to severe under-/over-prediction errors. To tackle this issue in video object counting, we propose a density-embedded Efficient Masked Autoencoder Counting (E-MAC) framework in this paper. To empower the model’s representation ability on density regression, we develop a new Density-Embedded Masked mOdeling (DEMO) method, which first takes the density map as an auxiliary modality to perform multimodal self-representation learning for image and density map. Although DEMO contributes to effective cross-modal regression guidance, it also brings in redundant background information, making it difficult to focus on the foreground regions. To handle this dilemma, we propose an efficient spatial adaptive masking derived from density maps to boost efficiency. Meanwhile, we employ an optical flow-based temporal collaborative fusion strategy to effectively capture the dynamic variations across frames, aligning features to derive multi-frame density residuals. The countingaccuracy of the current frame is boosted by harnessing the information from adjacent frames. In addition, considering that most existing datasets are limited to human-centric scenarios, we propose a large video bird counting dataset, DroneBird, in natural scenarios for migratory bird protection. Extensive experiments on three crowd datasets and our DroneBird validate our superiority againstthe counterparts. The code and dataset are available.

Synthesizing high-quality tabular data is an important topic in many data science tasks, ranging from dataset augmentation to privacy protection. However, developing expressive generative models for tabular data is challenging due to its inherent heterogeneous data types, complex inter-correlations, and intricate column-wise distributions. In this paper, we introduce TabDiff, a joint diffusion framework that models all mixed-type distributions of tabular data in one model. Our key innovation is the development of a joint continuous-time diffusion process for numerical and categorical data, where we propose feature-wise learnable diffusion processes to counter the high disparity of different feature distributions. TabDiff is parameterized by a transformer handling different input types, and the entire framework can be efficiently optimized in an end-to-end fashion. We further introduce a mixed-type stochastic sampler to automatically correct the accumulated decoding error during sampling, and propose classifier-free guidance for conditional missing column value imputation. Comprehensive experiments on seven datasets demonstrate that TabDiff achieves superior average performance over existing competitive baselines across all eight metrics, with up to $22.5\%$ improvement over the state-of-the-art model on pair-wise column correlation estimations. Code is available at https://github.com/MinkaiXu/TabDiff.

Efficient video tokenization remains a key bottleneck in learning general purpose vision models that are capable of processing long video sequences. Prevailing approaches are restricted to encoding videos to a fixed number of tokens, where too few tokens will result in overly lossy encodings, and too many tokens will result in prohibitively long sequence lengths. In this work, we introduce ElasticTok, a method that conditions on prior frames to adaptively encode a frame into a variable number of tokens. To enable this in a computationally scalable way, we propose a masking technique that drops a random number of tokens at the end of each frames's token encoding. During inference, ElasticTok can dynamically allocate tokens when needed -- more complex data can leverage more tokens, while simpler data only needs a few tokens. Our empirical evaluations on images and video demonstrate the effectiveness of our approach in efficient token usage, paving the way for future development of more powerful multimodal models, world models, and agents. Video examples of using ElasticTok can be found on our website: http://largeworldmodel.github.io/elastictok

Recently, universal waveform generation tasks have been investigated conditioned on various out-of-distribution scenarios. Although one-step GAN-based methods have shown their strength in fast waveform generation, they are vulnerable to train-inference mismatch scenarios such as two-stage text-to-speech. Meanwhile, diffusion-based models have shown their powerful generative performance in other domains; however, they stay out of the limelight due to slow inference speed in waveform generation tasks. Above all, there is no generator architecture that can explicitly disentangle the natural periodic features of high-resolution waveform signals. In this paper, we propose PeriodWave, a novel universal waveform generation model from Mel-spectrogram and neural audio codec. First, we introduce a period-aware flow matching estimator that effectively captures the periodic features of the waveform signal when estimating the vector fields. Additionally, we utilize a multi-period estimator that avoids overlaps to capture different periodic features of waveform signals. Although increasing the number of periods can improve the performance significantly, this requires more computational costs. To reduce this issue, we also propose a single period-conditional universal estimator that can feed-forward parallel by period-wise batch inference. Additionally, we first introduce FreeU to reduce the high-frequency noise for waveform generation. Furthermore, we demonstrate the effectiveness of the proposed method in neural audio codec decoding task, and present the streaming generation framework of non-autoregressive model for speech language models. The experimental results demonstrated that our model outperforms the previous models in reconstruction tasks from Mel-spectrogram and discrete token, and text-to-speech tasks. Source code is available at https://github.com/sh-lee-prml/PeriodWave

Methods for image-to-video generation have achieved impressive, photo-realistic quality. However, adjusting specific elements in generated videos, such as object motion or camera movement, is often a tedious process of trial and error, e.g., involving re-generating videos with different random seeds. Recent techniques address this issue by fine-tuning a pre-trained model to follow conditioning signals, such as bounding boxes or point trajectories. Yet, this fine-tuning procedure can be computationally expensive, and it requires datasets with annotated object motion, which can be difficult to procure. In this work, we introduce SG-I2V, a framework for controllable image-to-video generation that is self-guided—offering zero-shot control by relying solely on the knowledge present in a pre-trained image-to-video diffusion model without the need for fine-tuning or external knowledge. Our zero-shot method outperforms unsupervised baselines while significantly narrowing down the performance gap with supervised models in terms of visual quality and motion fidelity.Additional details and video results are available on our project page: https://kmcode1.github.io/Projects/SG-I2V

Significant advancements have been achieved in PDE modeling using neural fields. Despite their effectiveness, existing methods rely on global modulation, limiting their ability to reconstruct local details. While spatial modulation with vanilla grid-based representations offers a promising alternative, it struggles with inadequate global information modeling and over-fitting to the training spatial domain. To address these challenges, we propose GridMix, a novel approach that models spatial modulation as a mixture of grid-based representations. GridMix effectively explores global structures while preserving locality for fine-grained modulation. Furthermore, we introduce spatial domain augmentation to enhance the robustness of the modulated neural fields against spatial domain variations. With all these innovations,our comprehensive approach culminates in MARBLE, a framework that significantly advancing the capabilities of neural fields in PDE modeling. The effectiveness of MARBLE is extensivelyvalidated on diverse benchmarks encompassing dynamics modeling and geometric prediction.

Diffusion models excel in generative tasks, but aligning them with specific objectives while maintaining their versatility remains challenging. Existing fine-tuning methods often suffer from reward over-optimization, while approximate guidance approaches fail to optimize target rewards effectively. Addressing these limitations, we propose a training-free, test-time method based on Sequential Monte Carlo (SMC) to sample from the reward-aligned target distribution. Our approach, tailored for diffusion sampling and incorporating tempering techniques, achieves comparable or superior target rewards to fine-tuning methods while preserving diversity and cross-reward generalization. We demonstrate its effectiveness in single-reward optimization, multi-objective scenarios, and online black-box optimization. This work offers a robust solution for aligning diffusion models with diverse downstream objectives without compromising their general capabilities. Code is available at https://github.com/krafton-ai/DAS.

Diffusion models have excelled in generating natural images and are now being adapted to a variety of data types, including graphs. However, conventional models often rely on Gaussian or categorical diffusion processes, which can struggle to accommodate the mixed discrete and continuous components characteristic of graph data. Graphs typically feature discrete structures and continuous node attributes that often exhibit rich statistical patterns, including sparsity, bounded ranges, skewed distributions, and long-tailed behavior. To address these challenges, we introduce Graph Beta Diffusion (GBD), a generative model specifically designed to handle the diverse nature of graph data. GBD leverages a beta diffusion process, effectively modeling both continuous and discrete elements. Additionally, we propose a modulation technique that enhances the realism of generated graphs by stabilizing critical graph topology while maintaining flexibility for other components. GBD competes strongly with existing models across multiple general and biochemical graph benchmarks, showcasing its ability to capture the intricate balance between discrete and continuous features inherent in real-world graph data. Our PyTorch code is available at https://github.com/xinyangATK/GraphBetaDiffusion.

Diffusion Probabilistic Models (DPMs) are generative models showing competitive performance in various domains, including image synthesis and 3D point cloud generation. Sampling from pre-trained DPMs involves multiple neural function evaluations (NFEs) to transform Gaussian noise samples into images, resulting in higher computational costs compared to single-step generative models such as GANs or VAEs. Therefore, reducing the number of NFEs while preserving generation quality is crucial. To address this, we propose LD3, a lightweight framework designed to learn the optimal time discretization for sampling. LD3 can be combined with various samplers and consistently improves generation quality without having to retrain resource-intensive neural networks. We demonstrate analytically and empirically that LD3 improves sampling efficiency with much less computational overhead. We evaluate our method with extensive experiments on 7 pre-trained models, covering unconditional and conditional sampling in both pixel-space and latent-space DPMs. We achieve FIDs of 2.38 (10 NFE), and 2.27 (10 NFE) on unconditional CIFAR10 and AFHQv2 in 5-10 minutes of training. LD3 offers an efficient approach to sampling from pre-trained diffusion models. Code is available at https://github.com/vinhsuhi/LD3.

We introduce a novel generative model, the Discrete Distribution Networks (DDN), that approximates data distribution using hierarchical discrete distributions. We posit that since the features within a network inherently capture distributional information, enabling the network to generate multiple samples simultaneously, rather than a single output, may offer an effective way to represent distributions. Therefore, DDN fits the target distribution, including continuous ones, by generating multiple discrete sample points. To capture finer details of the target data, DDN selects the output that is closest to the Ground Truth (GT) from the coarse results generated in the first layer. This selected output is then fed back into the network as a condition for the second layer, thereby generating new outputs more similar to the GT. As the number of DDN layers increases, the representational space of the outputs expands exponentially, and the generated samples become increasingly similar to the GT. This hierarchical output pattern of discrete distributions endows DDN with unique properties: more general zero-shot conditional generation and 1D latent representation. We demonstrate the efficacy of DDN and its intriguing properties through experiments on CIFAR-10 and FFHQ. The code is available at https://discrete-distribution-networks.github.io/

In applications of diffusion models, controllable generation is of practical significance, but is also challenging. Current methods for controllable generation primarily focus on modifying the score function of diffusion models, while Mean Reverting (MR) Diffusion directly modifies the structure of the stochastic differential equation (SDE), making the incorporation of image conditions simpler and more natural. However, current training-free fast samplers are not directly applicable to MR Diffusion. And thus MR Diffusion requires hundreds of NFEs (number of function evaluations) to obtain high-quality samples. In this paper, we propose a new algorithm named MaRS (MR Sampler) to reduce the sampling NFEs of MR Diffusion. We solve the reverse-time SDE and the probability flow ordinary differential equation (PF-ODE) associated with MR Diffusion, and derive semi-analytical solutions. The solutions consist of an analytical function and an integral parameterized by a neural network. Based on this solution, we can generate high-quality samples in fewer steps. Our approach does not require training and supports all mainstream parameterizations, including noise prediction, data prediction and velocity prediction. Extensive experiments demonstrate that MR Sampler maintains high sampling quality with a speedup of 10 to 20 times across ten different image restoration tasks. Our algorithm accelerates the sampling procedure of MR Diffusion, making it more practical in controllable generation.

Theoretical results from discrete geometry suggest that normed spaces can abstractly embed finite metric spaces with surprisingly low theoretical bounds on distortion in low dimensions. Inspired by this theoretical insight, we highlight in this paper normed spaces as a more flexible and computationally efficient alternative to several popular Riemannian manifolds for learning graph embeddings. Normed space embeddings significantly outperform several popular manifolds on a large range of synthetic and real-world graph reconstruction benchmark datasets while requiring significantly fewer computational resources. We also empirically verify the superiority of normed space embeddings on growing families of graphs associated with negative, zero, and positive curvature, further reinforcing the flexibility of normed spaces in capturing diverse graph structures as graph sizes increase. Lastly, we demonstrate the utility of normed space embeddings on two applied graph embedding tasks, namely, link prediction and recommender systems. Our work highlights the potential of normed spaces for geometric graph representation learning, raises new research questions, and offers a valuable tool for experimental mathematics in the field of finite metric space embeddings. We make our code and data publically available \footnote{\url{https://github.com/andyweizhao/graphs-normed-spaces}}.

One fundamental challenge in graph machine learning is generalizing to new graphs. Many existing methods following the inductive setup can generalize to test graphs with new structures, but assuming the feature and label spaces remain the same as the training ones. This paper introduces a fully-inductive setup, where models should perform inference on arbitrary test graphs with new structures, feature and label spaces. We propose GraphAny as the first attempt at this challenging setup. GraphAny models inference on a new graph as an analytical solution to a LinearGNN, which can be naturally applied to graphs with any feature and label spaces. To further build a stronger model with learning capacity, we fuse multiple LinearGNN predictions with learned inductive attention scores. Specifically, the attention module is carefully parameterized as a function of the entropy-normalized distance features between pairs of LinearGNN predictions to ensure generalization to new graphs. Empirically, GraphAny trained on a single Wisconsin dataset with only 120 labeled nodes can generalize to 30 new graphs with an average accuracy of 67.26%, surpassing not only all inductive baselines, but also strong transductive methods trained separately on each of the 30 test graphs.

Understanding complex three-dimensional (3D) structures of graphs is essential for accurately modeling various properties, yet many existing approaches struggle with fully capturing the intricate spatial relationships and symmetries inherent in such systems, especially in large-scale, dynamic molecular datasets. These methods often must balance trade-offs between expressiveness and computational efficiency, limiting their scalability. To address this gap, we propose a novel Geometric Tensor Network (GotenNet) that effectively models the geometric intricacies of 3D graphs while ensuring strict equivariance under the Euclidean group E(3). Our approach directly tackles the expressiveness-efficiency trade-off by leveraging effective geometric tensor representations without relying on irreducible representations or Clebsch-Gordan transforms, thereby reducing computational overhead. We introduce a unified structural embedding, incorporating geometry-aware tensor attention and hierarchical tensor refinement that iteratively updates edge representations through inner product operations on high-degree steerable features, allowing for flexible and efficient representations for various tasks. We evaluated models on QM9, rMD17, MD22, and Molecule3D datasets, where the proposed model consistently outperforms state-of-the-art methods in both scalar and high-degree property predictions, demonstrating exceptional robustness across diverse datasets, and establishes GotenNet as a versatile and scalable framework for 3D equivariant Graph Neural Networks.

Graph neural networks (GNNs) have recently emerged as powerful tools for solving complex optimization problems, often being employed to approximate solution mappings. Empirical evidence shows that even shallow GNNs (with fewer than ten layers) can achieve strong performance in predicting optimal solutions to linear programming (LP) problems. This finding is somewhat counter-intuitive, as LPs are global optimization problems, while shallow GNNs predict based on local information. Although previous theoretical results suggest that GNNs have the expressive power to solve LPs, they require deep architectures whose depth grows at least polynomially with the problem size, and thus leave the underlying principle of this empirical phenomenon still unclear. In this paper, we examine this phenomenon through the lens of distributed computing and average-case analysis. We establish that the expressive power of GNNs for LPs is closely related to well-studied distributed algorithms for LPs. Specifically, we show that any $d$-round distributed LP algorithm can be simulated by a $d$-depth GNN, and vice versa. In particular, by designing a new distributed LP algorithm and then unrolling it, we prove that constant-depth, constant-width GNNs suffice to solve sparse binary LPs effectively. Here, in contrast with previous analyses focusing on worst-case scenarios, in which we show that GNN depth must increase with problem size by leveraging an impossibility result about distributed LP algorithms, our analysis shifts the focus to the average-case performance, and shows that constant GNN depth then becomes sufficient no matter how large the problem size is. Our theory is validated by numerical results.

The rising interest in leveraging higher-order interactions present in complex systems hasled to a surge in more expressive models exploiting higher-order structures in the data,especially in topological deep learning (TDL), which designs neural networks on higher-order domains such as simplicial complexes. However, progress in this field is hinderedby the scarcity of datasets for benchmarking these architectures. To address this gap, weintroduce MANTRA, the first large-scale, diverse, and intrinsically higher-order dataset forbenchmarking higher-order models, comprising over 43,000 and 250,000 triangulationsof surfaces and three-dimensional manifolds, respectively. With MANTRA, we assessseveral graph- and simplicial complex-based models on three topological classificationtasks. We demonstrate that while simplicial complex-based neural networks generallyoutperform their graph-based counterparts in capturing simple topological invariants, theyalso struggle, suggesting a rethink of TDL. Thus, MANTRA serves as a benchmark forassessing and advancing topological methods, paving the way towards more effectivehigher-order models.

Predicting drug efficacy and safety in vivo requires information on biological responses (e.g., cell morphology and gene expression) to small molecule perturbations. However, current molecular representation learning methods do not provide a comprehensive view of cell states under these perturbations and struggle to remove noise, hindering model generalization. We introduce the Information Alignment (InfoAlign) approach to learn molecular representations through the information bottleneck method in cells. We integrate molecules and cellular response data as nodes into a context graph, connecting them with weighted edges based on chemical, biological, and computational criteria. For each molecule in a training batch, InfoAlign optimizes the encoder's latent representation with a minimality objective to discard redundant structural information. A sufficiency objective decodes the representation to align with different feature spaces from the molecule's neighborhood in the context graph. We demonstrate that the proposed sufficiency objective for alignment is tighter than existing encoder-based contrastive methods. Empirically, we validate representations from InfoAlign in two downstream applications: molecular property prediction against up to 27 baseline methods across four datasets, plus zero-shot molecule-morphology matching. The code and model are available at https://github.com/liugangcode/InfoAlign.

Continuous dynamical systems are cornerstones of many scientific and engineering disciplines.While machine learning offers powerful tools to model these systems from trajectory data, challenges arise when these trajectories are captured as images, resulting in pixel-level observations that are discrete in nature.Consequently, a naive application of a convolutional autoencoder can result in latent coordinates that are discontinuous in time.To resolve this, we propose continuity-preserving convolutional autoencoders (CpAEs) to learn continuous latent states and their corresponding continuous latent dynamical models from discrete image frames. We present a mathematical formulation for learning dynamics from image frames, which illustrates issues with previous approaches and motivates our methodology based on promoting the continuity of convolution filters, thereby preserving the continuity of the latent states.This approach enables CpAEs to produce latent states that evolve continuously with the underlying dynamics, leading to more accurate latent dynamical models.Extensive experiments across various scenarios demonstrate the effectiveness of CpAEs.

State-of-the-art brain graph analysis methods fail to fully encode the small-world architecture of brain graphs (accompanied by the presence of hubs and functional modules), and therefore lack biological plausibility to some extent. This limitation hinders their ability to accurately represent the brain's structural and functional properties, thereby restricting the effectiveness of machine learning models in tasks such as brain disorder detection. In this work, we propose a novel Biologically Plausible Brain Graph Transformer (BioBGT) that encodes the small-world architecture inherent in brain graphs. Specifically, we present a network entanglement-based node importance encoding technique that captures the structural importance of nodes in global information propagation during brain graph communication, highlighting the biological properties of the brain structure. Furthermore, we introduce a functional module-aware self-attention to preserve the functional segregation and integration characteristics of brain graphs in the learned representations. Experimental results on three benchmark datasets demonstrate that BioBGT outperforms state-of-the-art models, enhancing biologically plausible brain graph representations for various brain graph analytical tasks

Combinatorial optimization (CO) problems are pervasiveacross various domains, but their NP-hard nature often necessitates problem-specificheuristic algorithms. Recent advancements in deep learning have led to the development of learning-based heuristics, yet these approaches often struggle with limited search capabilities.We introduce Explore-and-Exploit GNN ($X^2$GNN, pronounced x-squared GNN), a novel unsupervised neural framework that combines exploration and exploitation for combinatorial search optimization:i) Exploration - $X^2$GNN generates multiple solutions simultaneously, promoting diversity in the search space; (ii) Exploitation - $X^2$GNN employs neural stochastic iterative refinement to exploit partial existing solutions, guiding the search toward promising regions and helping escape local optima.By balancing exploration and exploitation, $X^2$GNN achieves superior performance and generalization on several graph CO problems including Max Cut, Max Independent Set, and Max Clique. Notably, for large Max Clique problems, $X^2$GNN consistently generates solutions within 1.2\% of optimality, while other state-of-the-art learning-based approaches struggle to reach within 22\% of optimal. Moreover, $X^2$GNN consistently generates better solutions than Gurobi on large graphs for all three problems under reasonable time budgets. Furthermore, $X^2$GNN exhibits exceptional generalization capabilities. For the Maximum Independent Set problem, $X^2$GNN outperforms state-of-the-art methods even when trained on smaller or out-of-distribution graphs compared to the test set. Our framework offers a more effective and flexible approach to neural combinatorial optimization, addressing a key challenge in the field and providing a promising direction for future research in learning-based heuristics for combinatorial optimization.

Recent researchers and companies have been developing large language models (LLMs) specifically designed for particular purposes and have achieved significant advancements in various natural language processing tasks. However, LLMs are still prone to generating hallucinations—results that are unfaithful or inconsistent with the given input. As a result, the need for datasets to evaluate and demonstrate the hallucination detection capabilities of LLMs is increasingly recognized. Nonetheless, the Korean NLP community lacks publicly available benchmark datasets demonstrating the faithfulness of knowledge-based information. Furthermore, the few existing datasets that evaluate hallucination are limited in their access to the entire dataset, restricting detailed analysis beyond simple scoring, and are based on translated English knowledge. To address these challenges, we introduce K-HALU, a Korean benchmark designed to evaluate LLMs' hallucination detection in Korean. This benchmark contains seven domains, considering the faithfulness of statements based on knowledge documents compiled from Korean news, magazines, and books. For more strict evaluation, 40% of the dataset is structured as multiple-answer questions, requiring models to select all possible correct answers from the given options. Our empirical results show that open-source LLMs still struggle with hallucination detection in Korean knowledge, emphasizing the need for a more detailed analysis of their limitations.

Multimodal large language models (MLLMs) are transforming the capabilities of graphical user interface (GUI) agents, facilitating their transition from controlled simulations to complex, real-world applications across various platforms. However, the effectiveness of these agents hinges on the robustness of their grounding capability. Current GUI agents predominantly utilize text-based representations such as HTML or accessibility trees, which, despite their utility, often introduce noise, incompleteness, and increased computational overhead. In this paper, we advocate a human-like embodiment for GUI agents that perceive the environment entirely visually and directly perform pixel-level operations on the GUI. The key is visual grounding models that can accurately map diverse referring expressions of GUI elements to their coordinates on the GUI across different platforms. We show that a simple recipe, which includes web-based synthetic data and slight adaptation of the LLaVA architecture, is surprisingly effective for training such visual grounding models. We collect the largest dataset for GUI visual grounding so far, containing 10M GUI elements and their referring expressions over 1.3M screenshots, and use it to train UGround, a strong universal visual grounding model for GUI agents. Empirical results on six benchmarks spanning three categories (grounding, offline agent, and online agent) show that 1) UGround substantially outperforms existing visual grounding models for GUI agents, by up to 20\% absolute, and 2) agents with UGround outperform state-of-the-art agents, despite the fact that existing agents use additional text-based input while ours only uses visual perception. These results provide strong support for the feasibility and promises of GUI agents that navigate the digital world as humans do.

Recent advancements in Large Language Models (LLMs) have led to a rapid growth of agentic systems capable of handling a wide range of complex tasks. However, current research largely relies on manual, task-specific design, limiting their adaptability to novel tasks. In this paper, we introduce a new research problem: Modularized LLM Agent Search (MoLAS). We propose a modular design space that abstracts existing LLM agent designs into four fundamental modules with uniform IO interface: Planning, Reasoning, Tool Use, and Memory. Building on this design space, we present a novel LLM agent search framework called AgentSquare, which introduces two core mechanisms, i.e., module evolution and recombination, to efficiently search for optimized LLM agents. To further accelerate the process, we design a performance predictor that uses in-context surrogate models to skip unpromising agent designs. Extensive experiments across six benchmarks, covering the diverse scenarios of web, embodied, tool use and game applications, show that AgentSquare substantially outperforms hand-crafted agents, achieving an average performance gain of 17.2% against best-known human designs. Moreover, AgentSquare can generate interpretable design insights, enabling a deeper understanding of agentic architecture and its impact on task performance. We believe that the modular design space and AgentSquare search framework offer a platform for fully exploiting the potential of prior successful designs and consolidate the collective efforts of research community. Code repo is available at https://github.com/tsinghua-fib-lab/AgentSquare.

As the deployment of Large Language Models (LLMs) like GPT expands across domains, mitigating their susceptibility to factual inaccuracies or hallucinations becomes crucial for ensuring reliable performance. This blog post introduces two novel frameworks that enhance retrieval-augmented generation (RAG): one uses summarization to achieve a maximum of 57.7% storage reduction, while the other preserves critical information through statement-level extraction. Leveraging DBSCAN clustering, vectorized fact storage, and LLM-driven fact-checking, the pipelines deliver higher overall performance across benchmarks such as PubMedQA, SQuAD, and HotpotQA. By optimizing efficiency and accuracy, these frameworks advance trustworthy AI for impactful real-world applications.

Large Language Models (LLMs) are enhancing our daily lives but also pose risks like spreading misinformation and violating privacy, highlighting the importance of understanding how they process and store information. This blogpost offers a fresh look into a neuroscience-inspired perspective of LLM's memory functions, based on the concept of engrams-the physical substrate of memory in living organism. We discuss a synergy between AI research and neuroscience, as both fields cover complexities of intelligent systems.

Aligning language models (LMs) with human preferences has become a key area of research, enabling these models to meet diverse user needs better. Inspired by weak-to-strong generalization, where a strong LM fine-tuned on labels generated by a weaker model can consistently outperform its weak supervisor, we extend this idea to model alignment. In this work, we observe that the alignment behavior in weaker models can be effectively transferred to stronger models and even exhibit an amplification effect. Based on this insight, we propose a method called Weak-to-Strong Preference Optimization (WSPO), which achieves strong model alignment by learning the distribution differences before and after the alignment of the weak model. Experiments demonstrate that WSPO delivers outstanding performance, improving the win rate of Qwen2-7B-Instruct on Arena-Hard from 39.70 to 49.60, achieving a remarkable 47.04 length-controlled win rate on AlpacaEval 2, and scoring 7.33 on MT-bench. Our results suggest that using the weak model to elicit a strong model with a high alignment ability is feasible. The code is available at https://github.com/zwhong714/weak-to-strong-preference-optimization.

Language models are aligned to emulate the collective voice of many, resulting in outputs that align with no one in particular. Steering LLMs away from generic output is possible through supervised finetuning or RLHF, but requires prohibitively large datasets for new ad-hoc tasks. We argue that it is instead possible to align an LLM to a specific setting by leveraging a very small number ($<10$) of demonstrations as feedback. Our method, Demonstration ITerated Task Optimization (DITTO), directly aligns language model outputs to a user's demonstrated behaviors. Derived using ideas from online imitation learning, DITTO cheaply generates online comparison data by treating users' demonstrations as preferred over output from the LLM and its intermediate checkpoints. We evaluate DITTO's ability to learn fine-grained style and task alignment across domains such as news articles, emails, and blog posts. Additionally, we conduct a user study soliciting a range of demonstrations from participants ($N=16$). Across our benchmarks and user study, we find that win-rates for DITTO outperform few-shot prompting, supervised fine-tuning, and other self-play methods by an average of 19\% points. By using demonstrations as feedback directly, DITTO offers a novel method for effective customization of LLMs.

Recent advances in large language models (LLMs) have led to a growing interest in developing LLM-based agents for automating web tasks. However, these agents often struggle with even simple tasks on real-world websites due to their limited capability to understand and process complex web page structures. In this work, we introduce LCoW, a framework for Learning language models to Contextualize complex Web pages into a more comprehensible form, thereby enhancing decision making by LLM agents. LCoW decouples web page understanding from decision making by training a separate contextualization module to transform complex web pages into comprehensible format, which are then utilized by the decision-making agent. We demonstrate that our contextualization module effectively integrates with LLM agents of various scales to significantly enhance their decision-making capabilities in web automation tasks. Notably, LCoW improves the success rates of closed-source LLMs (e.g., Gemini-1.5-flash, GPT-4o, Claude-3.5-Sonnet) by an average of 15.6%, and demonstrates a 23.7% average improvement in success rates for open-source LMs (e.g., Llama-3.1-8B, Llama-3.1-70B) on the WorkArena benchmark.Moreover, the Gemini-1.5-flash agent with LCoW achieves state-of-the-art results on the WebShop benchmark, outperforming human experts. The relevant code materials are available at our project page: https://lcowiclr2025.github.io.

Energy landscapes play a crucial role in shaping dynamics of many real-world complex systems. System evolution is often modeled as particles moving on a landscape under the combined effect of energy-driven drift and noise-induced diffusion, where the energy governs the long-term motion of the particles.Estimating the energy landscape of a system has been a longstanding interdisciplinary challenge, hindered by the high operational costs or the difficulty of obtaining supervisory signals. Therefore, the question of how to infer the energy landscape in the absence of true energy values is critical. In this paper, we propose a physics-informed self-supervised learning method to learn the energy landscape from the evolution trajectories of the system. It first maps the system state from the observation space to a discrete landscape space by an adaptive codebook, and then explicitly integrates energy into the graph neural Fokker-Planck equation, enabling the joint learning of energy estimation and evolution prediction. Experimental results across interdisciplinary systems demonstrate that our estimated energy has a correlation coefficient above 0.9 with the ground truth, and evolution prediction accuracy exceeds the baseline by an average of 17.65\%. The code is available at https://github.com/tsinghua-fib-lab/PESLA.

Chains of thought (CoTs) have achieved success in enhancing the reasoning capabilities of large language models (LLMs), while their effectiveness is predominantly observed in LLMs. Existing solutions methods adopt distillation to inject chain-of-thought capabilities into small models (SLMs). However, they: (1) can not guarantee the rationality of the generated explanation due to hallucinations; (2) ignore diverse structures of CoT during knowledge transfer. In this paper, we propose a unified CoT distillation framework termed UniCoTT for considering diverse structural CoTs (\emph{i.e.}, chain, tree, and graph). UniCoTT contains two core strategies: iterative construction for structured CoTs and the structural constraint strategy. Specifically, UniCoTT prompts LLMs to iteratively produce accurate explanations with answers and unifies structured explanations as UniCoT which is seen as a bridge for knowledge transfer. Furthermore, UniCoTT utilizes the proposed unified supervised learning and structural consistency learning strategies to transfer knowledge of structured CoT to SLMs. Experimental results show that UniCoTT can significantly improve the performance of SLMs on multiple datasets across different NLP tasks. Our code is available at https://github.com/mengchuang123/UniCoTT.

We introduce INSTRUCT-SKILLMIX, an automated approach for creating diverse, high quality SFT data for instruction-following. The pipeline involves two stages, each leveraging an existing powerful LLM: (1) Skill extraction: uses the LLM to extract core “skills” for instruction-following by directly prompting the model. This is inspired by “LLM metacognition” of (Didolkar et al., 2024); (2) Data generation: uses the powerful LLM to generate (instruction, response) data thatexhibit a randomly chosen pair of these skills. Here, the use of random skill combinations promotes diversity and difficulty. The estimated cost of creating the dataset is under $600. Vanilla SFT (i.e., no PPO, DPO, or RL methods) on data generated from INSTRUCT-SKILLMIX leads to strong gains on instruction following benchmarks such as AlpacaEval 2.0, MT-Bench, and WildBench. With just 4K examples, LLaMA-3-8B-Base achieves 42.76% length-controlled win rate on AlpacaEval 2.0, a level similar to frontier models like Claude 3 Opus and LLaMA-3.1-405B-Instruct. Ablation studies also suggest plausible reasons for why creating open instruction-tuning datasets via naive crowd-sourcing has proved difficult. In our dataset,adding 20% low quality answers (“shirkers”) causes a noticeable degradation in performance.The INSTRUCT-SKILLMIX pipeline seems flexible and adaptable to other settings.

Enabling LLMs to improve their outputs by using more test-time compute is a critical step towards building self-improving agents that can operate on open-ended natural language. In this paper, we scale up inference-time computation in LLMs, with a focus on answering: if an LLM is allowed to use a fixed but non-trivial amount of inference-time compute, how much can it improve its performance on a challenging prompt? Answering this question has implications not only on performance, but also on the future of LLM pretraining and how to tradeoff inference-time and pre-training compute. Little research has attempted to understand the scaling behaviors of test-time inference methods, with current work largely providing negative results for a number of these strategies. In this work, we analyze two primary mechanisms to scale test-time computation: (1) searching against dense, process-based verifier reward models (PRMs); and (2) updating the model's distribution over a response adaptively, given the prompt at test time. We find that in both cases, the effectiveness of different approaches to scaling test-time compute critically varies depending on the difficulty of the prompt. This observation motivates applying a "compute-optimal" scaling strategy, which acts to, as effectively as possible, allocate test-time compute per prompt in an adaptive manner. Using this compute-optimal strategy, we can improve the efficiency of test-time compute scaling for math reasoning problems by more than 4x compared to a best-of-N baseline. Additionally, in a FLOPs-matched evaluation, we find that on problems where a smaller base model attains somewhat non-trivial success rates, test-time compute can be used to outperform a 14x larger model.

Comprehensive evaluation of Large Language Models (LLMs) is an open research problem. Existing evaluations rely on deterministic point estimates generated via greedy decoding. However, we find that deterministic evaluations fail to capture the whole output distribution of a model, yielding inaccurate estimations of model capabilities. This is particularly problematic in critical contexts such as unlearning and alignment, where precise model evaluations are crucial. To remedy this, we introduce the first formal probabilistic evaluation framework for LLMs. Namely, we propose novel metrics with high probability guarantees concerning the output distribution of a model. Our metrics are application-independent and allow practitioners to make more reliable estimates about model capabilities before deployment. Our experimental analysis reveals that deterministic evaluations falsely indicate successful unlearning and alignment, whereas our probabilistic evaluations better capture model capabilities. We show how to overcome challenges associated with probabilistic outputs in a case study on unlearning by introducing (1) a novel loss based on entropy optimization, and (2) adaptive temperature scaling. We demonstrate that our approach significantly enhances unlearning in probabilistic settings on recent benchmarks. Overall, our proposed shift from point estimates to probabilistic evaluations of output distributions represents an important step toward comprehensive evaluations of LLMs.

The data mixture for large language model pre-training significantly impacts performance, yet how to determine an effective mixture remains unclear. We propose RegMix to automatically identify a high-performing data mixture by formulating it as a regression task. RegMix trains many small models on diverse data mixtures, uses regression to predict performance of unseen mixtures, and applies the best predicted mixture to train a large-scale model with orders of magnitude more compute. To empirically validate RegMix, we train 512 models with 1M parameters for 1B tokens to fit the regression model and predict the best data mixture. Using this mixture we train a 1B parameter model for 25B tokens (i.e. 1000× larger and 25× longer) which we find performs best among 64 candidate 1B parameter models with other mixtures. Furthermore, RegMix consistently outperforms human selection in experiments involving models up to 7B models trained on 100B tokens, while matching or exceeding DoReMi using just 10% of the computational resources. Our experiments also show that (1) Data mixtures significantly impact performance; (2) Web corpora rather than data perceived as high-quality like Wikipedia have the strongest positive correlation with downstream performance; (3) Domains interact in complex ways often contradicting common sense, thus automatic approaches like RegMix are needed; (4) Data mixture effects transcend scaling laws. Our code is available at https://github.com/sail-sg/regmix.

The powerful capabilities of Large Language Models (LLMs) have led to their growing use in evaluating human-generated content, particularly in evaluating research ideas within academic settings. Existing solutions primarily rely on prompt-based LLM methods or fine-tuned lightweight language models for idea evaluation. However, these methods are often unstable and struggle to comprehend the complex semantic information embedded in the ideas, impeding their ability to perform high-quality evaluations. To address the above challenges, we propose $\texttt{GraphEval}$, a lightweight graph-based LLM framework for idea evaluation. Our insight is that a complex idea can be broken down into comprehensible viewpoint nodes using prompts from small LLMs. These viewpoint nodes can then be linked together through edges created from LLM-based relation extraction and/or BERT similarity scores. The created viewpoint-graph can be used to conveniently propagate scores across view-nodes to improve the robustness of the idea evaluations. In particular, we propose two lightweight graph-based methods for idea evaluation: (1) GraphEval-LP: a training-free label propagation algorithm that propagates evaluation scores from known view-nodes to unknown nodes; (2) GraphEval-GNN: a Graph Neural Networks (GNN) that is trained to predict the evaluation scores given the observed graph with minimal computation resources. Moreover, to overcome LLM's limitation in objectively assessing the novelty of ideas, we further propose a novelty detection model to GraphEval-GNN to enhance its capability in judging idea novelty. Experiments on two datasets show $\texttt{GraphEval}$ improves F1 scores by at least 14% with low computation and API costs. Additionally, $\texttt{GraphEval}$ can effectively detect plagiarized ideas.

The ever-increasing size of large language models (LLMs) presents significant challenges for deployment due to their heavy computational and memory requirements. Current model pruning techniques attempt to alleviate these issues by relying heavily on external calibration datasets to determine which parameters to prune or compress, thus limiting their flexibility and scalability across different compression ratios. Moreover, these methods often cause severe performance degradation, particularly in downstream tasks, when subjected to higher compression rates. In this paper, we propose PruneNet, a novel model compression method that addresses these limitations by reformulating model pruning as a policy learning process. PruneNet decouples the pruning process from the model architecture, eliminating the need for calibration datasets. It learns a stochastic pruning policy to assess parameter importance solely based on intrinsic model properties while preserving the spectral structure to minimize information loss. PruneNet can compress the LLaMA-2-7B model in just 15 minutes, achieving over 80\% retention of its zero-shot performance with a 30\% compression ratio, outperforming existing methods that retain only 75\% performance. Furthermore, on complex multitask language understanding tasks, PruneNet demonstrates its robustness by preserving up to 80\% performance of the original model, proving itself a superior alternative to conventional structured compression techniques.

Image captioning has long been a pivotal task in visual understanding, with recent advancements in vision-language models (VLMs) significantly enhancing the ability to generate detailed image captions. However, the evaluation of detailed image captioning remains underexplored due to outdated evaluation metrics and coarse annotations. In this paper, we introduce DeCapBench along with a novel metric, DCScore, specifically designed for detailed captioning tasks. DCScore evaluates hallucinations and fine-grained comprehensiveness by deconstructing responses into the smallest self-sufficient units, termed primitive information units, and assessing them individually. Our evaluation shows that DCScore aligns more closely with human judgment than other rule-based or model-based metrics. Concurrently, DeCapBench exhibits a high correlation with VLM arena results on descriptive tasks, surpassing existing benchmarks for vision-language models. Additionally, we present an automatic fine-grained feedback collection method, FeedQuill, for preference optimization based on our advanced metric, demonstrating robust generalization capabilities across auto-generated preference data. Extensive experiments on multiple VLMs demonstrate that our method not only significantly reduces hallucinations but also enhances performance across various benchmarks, achieving superior detail captioning performance while surpassing GPT-4o.

Despite their proficiency in general tasks, Multi-modal Large Language Models (MLLMs) struggle with automatic Geometry Problem Solving (GPS), which demands understanding diagrams, interpreting symbols, and performing complex reasoning. This limitation arises from their pre-training on natural images and texts, along with the lack of automated verification in the problem-solving process. Besides, current geometric specialists are limited by their task-specific designs, making them less effective for broader geometric problems. To this end, we present GeoX, a multi-modal large model focusing on geometric understanding and reasoning tasks. Given the significant differences between geometric diagram-symbol and natural image-text, we introduce unimodal pre-training to develop a diagram encoder and symbol decoder, enhancing the understanding of geometric images and corpora. Furthermore, we introduce geometry-language alignment, an effective pre-training paradigm that bridges the modality gap between unimodal geometric experts. We propose a Generator-And-Sampler Transformer (GS-Former) to generate discriminative queries and eliminate uninformative representations from unevenly distributed geometric signals. Finally, GeoX benefits from visual instruction tuning, empowering it to take geometric images and questions as input and generate verifiable solutions. Experiments show that GeoX outperforms both generalists and geometric specialists on publicly recognized benchmarks, such as GeoQA, UniGeo, Geometry3K, and PGPS9k. Our data and code will be released soon to accelerate future research on automatic GPS.

Computationally intensive decoding procedures---including search, reranking, and self-critique---can improve the quality of language model (LM) outputs in problems spanning code generation, numerical reasoning, and dialog.Existing work typically applies the same decoding procedure for every input to an LM. But not all inputs require the same amount of computation to process. Can we allocate decoding computation adaptively, using more resources to answer questions whose answers will be harder to compute? We present an approach that predicts the distribution of rewards given an input and computation budget, then allocates additional computation to inputs for which it is predicted to be most useful. We apply this approach in two decoding procedures: first, an adaptive best-of-$k$ procedure that dynamically selects the number of samples to generate as input to a reranker; second, a routing procedure that dynamically responds to a query using a decoding procedure that is expensive but accurate, or one that is cheaper but less capable. Across a suite of programming, mathematics, and dialog tasks, we show that accurate computation-allocation procedures can be learned, and reduce computation by up to 50% at no cost to quality.

Designing mechanically efficient geometry for architectural structures like shells, towers, and bridges, is an expensive iterative process.Existing techniques for solving such inverse problems rely on traditional optimization methods, which are slow and computationally expensive, limiting iteration speed and design exploration.Neural networks would seem to offer a solution via data-driven amortized optimization, but they often require extensive fine-tuning and cannot ensure that important design criteria, such as mechanical integrity, are met.In this work, we combine neural networks with a differentiable mechanics simulator to develop a model that accelerates the solution of shape approximation problems for architectural structures represented as bar systems.This model explicitly guarantees compliance with mechanical constraints while generating designs that closely match target geometries.We validate our approach in two tasks, the design of masonry shells and cable-net towers.Our model achieves better accuracy and generalization than fully neural alternatives, and comparable accuracy to direct optimization but in real time, enabling fast and reliable design exploration.We further demonstrate its advantages by integrating it into 3D modeling software and fabricating a physical prototype.Our work opens up new opportunities for accelerated mechanical design enhanced by neural networks for the built environment.

Scaling language models to larger and deeper sizes has led to significant boosts in performance. Even though the size of these models limits their application in compute-constrained environments, the race to continually develop ever larger and deeper foundational models is underway. At the same time---regardless of the model size---task-specific techniques continue to play a pivotal role in achieving optimal downstream performance. One of these techniques, called Chain-of-Thought (CoT), is particularly interesting since, as we point out in this work, it resembles employing a deeper transformer through re-applying the model multiple times. However, a key subtlety in computing the attention of past tokens differentiates CoT from simply applying the model several times. Based on this insight, we propose CoTFormer, a novel architecture which closely mimics CoT at the token level, allowing us to obtain significantly improved accuracies close to much larger models. While applying CoT introduces additional computation costs, we compensate for it by leveraging CoTFormer's special compatibility with token-wise variable depth. Through a compute adaptive model---which automatically allocates the compute to tokens that need it most---we show that it is possible to reduce the computation cost significantly without any reduction in accuracy, and with further compute cost reductions possible while maintaining a competitive accuracy.

Since WGANs were first introduced, there has been considerable debate whether their success in generating realistic images can be attributed to minimizing the Wasserstein distance between the distribution of generated images and the training distribution. In this paper we present theoretical and experimental results that show that successful WGANs {\em do} minimize the Wasserstein distance but the form of the distance that is minimized depends highly on the discriminator architecture and its inductive biases. Specifically, we show that when the discriminator is convolutional, WGANs minimize the Wasserstein distance between {\em patches} in the generated images and the training images, not the Wasserstein distance between images.Our results are obtained by considering {\em discrete} generators for which the Wasserstein distance between the generator distribution and the training distribution can be computed exactly and the minimum can be characterized analytically. We present experimental results with discrete GANs that generate realistic fake images (comparable in quality to their continuous counterparts) and present evidence that they are minimizing the Wasserstein distance between real and fake patches and not the distance between real and fake images.

As large language models (LLMs) are increasingly used across various applications, there is a growing need to control text generation to satisfy specific constraints or requirements. This raises a crucial question: Is it possible to guarantee strict constraint satisfaction in generated outputs while preserving the distribution of the original model as much as possible? We first define the ideal distribution — the one closest to the original model, which also always satisfies the expressed constraint — as the ultimate goal of guaranteed generation. We then state a fundamental limitation, namely that it is impossible to reach that goal through autoregressive training alone. This motivates the necessity of combining training-time and inference-time methods to enforce such guarantees. Based on this insight, we propose GUARD, a simple yet effective approach that combines an autoregressive proposal distribution with rejection sampling. Through GUARD’s theoretical properties, we show how controlling the KL divergence between a specific proposal and the target ideal distribution simultaneously optimizes inference speed and distributional closeness. To validate these theoretical concepts, we conduct extensive experiments on two text generation settings with hard-to-satisfy constraints: a lexical constraint scenario and a sentiment reversal scenario. These experiments show that GUARD achieves perfect constraint satisfaction while almost preserving the ideal distribution with highly improved inference efficiency. GUARD provides a principled approach to enforcing strict guarantees for LLMs without compromising their generative capabilities.

Optimizing the Key-Value (KV) cache of the Large Language Model (LLM) has been considered critical to saving the cost of inference. Most of the existing KV-cache compression algorithms attempted to sparsify the sequence of tokens by taking advantage of the different importance of tokens. However, most of these methods treat all layers equally, allocating the same KV budget to each layer. This approach is suboptimal, as some layers may be less sensitive to input tokens yet still receive the same budget as others. In this work, we found that by identifying the importance of attention layers, we could optimize the KV-cache jointly from two dimensions, i.e., sequence-wise and layer-wise. Based on our observations regarding layer-wise importance in inference, we propose \sys to precisely optimize the allocation of KV-cache budget among layers on-the-fly and then incorporate three representative sequence-wise algorithms to compress the KV-cache for each layer with its very own budget. Specifically, we first measure each layer's importance by calculating the cosine similarity of the input prompt differences before and after the self-attention layers. Based on this similarity, we then categorize the layers into two groups and adjust their KV budgets accordingly. By optimizing the KV-cache from both sequence's and layer's dimensions, \sys achieves around 30\% to 70\% of the memory reductions and up to 2.2 $\times$ of throughput improvements in a wide range of LLMs and benchmarks. The code is available at https://github.com/hetailang/SqueezeAttention.

The Mixture-of-Experts (MoE) architecture enables a significant increase in the total number of model parameters with minimal computational overhead. However, it is not clear what performance tradeoffs, if any, exist between MoEs and standard dense transformers.In this paper, we show that as we increase the number of experts (while fixing the number of active parameters), the memorization performance consistently increases while the reasoning capabilities saturate. We begin by analyzing the theoretical limitations of MoEs at reasoning. We prove that there exist graph problems that cannot be solved by any number of experts of a certain width; however, the same task can be easily solved by a dense model with a slightly larger width. On the other hand, we find that on memory-intensive tasks, MoEs can effectively leverage a small number of active parameters with a large number of experts to memorize the data. We empirically validate these findings on synthetic graph problems and memory-intensive closed book retrieval tasks. Lastly, we pre-train a series of MoEs and dense transformers and evaluate them on commonly used benchmarks in math and natural language. We find that increasing the number of experts helps solve knowledge-intensive tasks, but fails to yield the same benefits for reasoning tasks.

Language models are increasingly being used in important decision pipelines, so ensuring the correctness of their outputs is crucial. Recent work has proposed evaluating the “factuality” of claims decomposed from a language model generation and applying conformal prediction techniques to filter out those claims that are not factual. This can be effective for tasks such as information retrieval, where constituent claims may be evaluated in isolation for factuality, but is not appropriate for reasoning tasks, as steps of a logical argument can be evaluated for correctness only within the context of the claims that precede them. To capture this, we define “coherent factuality” and develop a conformal-prediction-based method to guarantee coherent factuality for language model outputs. Our approach applies split conformal prediction to subgraphs within a "deducibility" graph that represents the steps of a reasoning problem. We evaluate our method on mathematical reasoning problems from the MATH and FELM datasets and find that our algorithm consistently produces correct and substantiated orderings of claims, achieving coherent factuality across target coverage levels. Moreover, we achieve 90\% factuality on our stricter definition while retaining 80\% or more of the original claims, highlighting the utility of our deducibility-graph-guided approach.

Large Language Model (LLM) providers typically train a family of models, each of a different size targeting a specific deployment scenario. Models in the family are all trained from scratch, making the process extremely resource intensive.Recent work has successfully reduced the cost of training model families through a combination of structured pruning and knowledge distillation; here, only the largest model in the family is trained from scratch, and smaller models are obtained via pruning. We observe that while effective, this strategy must still perform pruning and distillation with hundreds of billions of training tokens for every new model, keeping overall training costs high.In this work, we introduce a novel nested weight-shared architecture named LLaMaFlex that can be pruned across both width and depth dimensions in a zero-shot manner to instantly yield a large number of highly accurate compressed models.LLaMaFlex starts from a pretrained model, and only requires a single continued training phase consisting of ~60B tokens, which trains the elastic network and an end-to-end Gumbel Softmax-based router; this router is able to interpolate smoothly across model sizes, enabling the "train once, deploy many'' paradigm.We train LLaMaFlex on Llama 3.1 8B and use it to zero-shot generate a family of compressed models that achieves accuracy on par with or better than state-of-the-art pruned, elastic/flexible, and trained-from-scratch models.

Large Language Models (LLMs) have achieved remarkable success, yet recent findings reveal that their deeper layers often contribute minimally and can be pruned without affecting overall performance. While some view this as an opportunity for model compression, we identify it as a training shortfall rooted in the widespread use of Pre-Layer Normalization (Pre-LN). We demonstrate that Pre-LN, commonly employed in models like GPT and LLaMA, leads to diminished gradient norms in its deeper layers, reducing their effectiveness. In contrast, Post-Layer Normalization (Post-LN) preserves larger gradient norms in deeper layers but suffers from vanishing gradients in earlier layers. To address this, we introduce Mix-LN, a novel normalization technique that combines the strengths of Pre-LN and Post-LN within the same model. Mix-LN applies Post-LN to the earlier layers and Pre-LN to the deeper layers, ensuring more uniform gradient norms across layers. This allows all parts of the network—both shallow and deep layers—to contribute effectively to training. Extensive experiments with various model sizes demonstrate that Mix-LN consistently outperforms both Pre-LN and Post-LN, promoting more balanced, healthier gradient norms throughout the network, and enhancing the overall quality of LLM pre-training. Furthermore, we demonstrate that models pre-trained with Mix-LN learn better compared to those using Pre-LN or Post-LN during supervised fine-tuning, highlighting the critical importance of high-quality deep layers. By effectively addressing the inefficiencies of deep layers in current LLMs, Mix-LN unlocks their potential, enhancing model capacity without increasing model size. Our code is available at https://github.com/pixeli99/MixLN.

KV cache has become a de facto technique for the inference of large language models (LLMs), where tensors of shape (layer number, head number, sequence length, feature dimension) are introduced to cache historical information for self-attention. As the size of the model and data grows, the KV cache can, yet, quickly become a bottleneck within the system in both storage and memory transfer.To address this, prior studies usually focus on the first three axes of the cache tensors for compression. This paper supplements them, focusing on the feature dimension axis, by utilizing low-rank projection matrices to transform the cache features into spaces with reduced dimensions. We begin by investigating the canonical orthogonal projection method for data compression through principal component analysis (PCA). We identify the drawback of PCA projection that model performance degrades rapidly under relatively low compression rates (less than 60%).This phenomenon is elucidated by insights derived from the principles of attention mechanisms.To bridge the gap, we propose to directly tune the orthogonal projection matrix on the continual pre-training or supervised fine-tuning datasets with an elaborate Matryoshka learning strategy.Thanks to such a strategy, we can adaptively search for the optimal compression rates for various layers and heads given varying compression budgets. Compared to Multi-head Latent Attention (MLA), our method can easily embrace pre-trained LLMs and hold a smooth tradeoff between performance and compression rate. We witness the high data efficiency of our training procedure and find that our method can sustain over 90\% performance with an average KV cache compression rate of 60% (and up to 75% in certain extreme scenarios) for popular LLMs like LLaMA2 and Mistral.

Solving partial differential equations (PDEs) serves as a cornerstone for modeling complex dynamical systems. Recent progresses have demonstrated grand benefits of data-driven neural-based models for predicting spatiotemporal dynamics (e.g., tremendous speedup gain compared with classical numerical methods). However, most existing neural models rely on rich training data, have limited extrapolation and generalization abilities, and suffer to produce precise or reliable physical prediction under intricate conditions (e.g., irregular mesh or geometry, complex boundary conditions, diverse PDE parameters, etc.). To this end, we propose a new graph learning approach, namely, Physics-encoded Message Passing Graph Network (PhyMPGN), to model spatiotemporal PDE systems on irregular meshes given small training datasets. Specifically, we incorporate a GNN into a numerical integrator to approximate the temporal marching of spatiotemporal dynamics for a given PDE system. Considering that many physical phenomena are governed by diffusion processes, we further design a learnable Laplace block, which encodes the discrete Laplace-Beltrami operator, to aid and guide the GNN learning in a physically feasible solution space. A boundary condition padding strategy is also designed to improve the model convergence and accuracy. Extensive experiments demonstrate that PhyMPGN is capable of accurately predicting various types of spatiotemporal dynamics on coarse unstructured meshes, consistently achieves the state-of-the-art results, and outperforms other baselines with considerable gains.

Math Word Problems (MWPs) play a vital role in assessing the capabilities of Large Language Models (LLMs), yet current research primarily focuses on questions with concise contexts. The impact of longer contexts on mathematical reasoning remains under-explored. This study pioneers the investigation of Context Length Generalizability (CoLeG), which refers to the ability of LLMs to solve MWPs with extended narratives. We introduce Extended Grade-School Math (E-GSM), a collection of MWPs featuring lengthy narratives, and propose two novel metrics to evaluate the efficacy and resilience of LLMs in tackling these problems. Our analysis of existing zero-shot prompting techniques with proprietary LLMs along with open-source LLMs reveals a general deficiency in CoLeG. To alleviate these issues, we propose tailored approaches for different categories of LLMs. For proprietary LLMs, we introduce a new instructional prompt designed to mitigate the impact of long contexts. For open-source LLMs, we develop a novel auxiliary task for fine-tuning to enhance CoLeG. Our comprehensive results demonstrate the effectiveness of our proposed methods, showing improved performance on E-GSM. Additionally, we conduct an in-depth analysis to differentiate the effects of semantic understanding and reasoning efficacy, showing that our methods improves the latter. We also establish the generalizability of our methods across several other MWP benchmarks. Our findings highlight the limitations of current LLMs and offer practical solutions correspondingly, paving the way for further exploration of model generalizability and training methodologies.

Humor is previously regarded as a gift exclusive to humans for the following reasons. Humor is a culturally nuanced aspect of human language, presenting challenges for its understanding and generation.Humor generation necessitates a multi-hop reasoning process, with each hop founded on proper rationales. Although many studies, such as those related to GPT-o1, focus on logical reasoning with reflection and correction, they still fall short in humor generation. Due to the sparsity of the knowledge graph in creative thinking, it is arduous to achieve multi-hop reasoning.Consequently, in this paper, we propose a more robust framework for addressing the humor reasoning task, named LoL. LoL aims to inject external information to mitigate the sparsity of the knowledge graph, thereby enabling multi-hop reasoning. In the first stage of LoL, we put forward an automatic instruction-evolution method to incorporate the deeper and broader thinking processes underlying humor.Judgment-oriented instructions are devised to enhance the model's judgment capability, dynamically supplementing and updating the sparse knowledge graph. Subsequently, through reinforcement learning, the reasoning logic for each online-generated response is extracted using GPT-4o. In this process, external knowledge is re-introduced to aid the model in logical reasoning and the learning of human preferences.Finally, experimental results indicate that the combination of these two processes can enhance both the model's judgment ability and its generative capacity.These findings deepen our comprehension of the creative capabilities of large language models (LLMs) and offer approaches to boost LLMs' creative abilities for cross-domain innovative applications.

Enhancing the adaptive capabilities of large language models is a critical pursuit in both research and application.Traditional fine-tuning methods require substantial data, computational resources, and specific capabilities, while in-context learning is limited by the need for appropriate demonstrations and efficient token usage. Inspired by the expression of in-context learned capabilities through task vectors and the concept of modular capability or knowledge, we propose ELICIT, a framework consisting of two modules designed to effectively store and reuse task vectors to enhance the diverse adaptive capabilities of models without additional training or inference tokens. Our comprehensive experiments and analysis demonstrate that our pipeline is highly transferable across different input formats, tasks, and model architectures. Externally storing and reusing vectors that represent in-context learned capabilities not only shows the potential to extract modular capabilities but also significantly enhances the performance, versatility, adaptability, and scalability of large language models, paving the way for more efficient and effective use of these models in a wide range of applications.

We consider the problem of low probability estimation: given a machine learning model and a formally-specified input distribution, how can we estimate the probability of a binary property of the model's output, even when that probability is too small to estimate by random sampling? This problem is motivated by the need to improve worst-case performance, which distribution shift can make much more likely. We study low probability estimation in the context of argmax sampling from small transformer language models. We compare two types of methods: importance sampling, which involves searching for inputs giving rise to the rare output, and activation extrapolation, which involves extrapolating a probability distribution fit to the model's logits. We find that importance sampling outperforms activation extrapolation, but both outperform naive sampling. Finally, we explain how minimizing the probability estimate of an undesirable behavior generalizes adversarial training, and argue that new methods for low probability estimation are needed to provide stronger guarantees about worst-case performance.

The recent paradigm shift to large-scale foundation models has brought about a new era for deep learning that, while has found great success in practice, has also been plagued by prohibitively expensive costs in terms of high memory consumption and compute. To mitigate these issues, there has been a concerted effort in post-hoc neural network pruning techniques that do not require costly retraining. Despite the considerable progress being made, existing methods often exhibit a steady drop in model performance as the compression increases. In this paper, we present a novel approach to compressing large transformers, coined OATS, that compresses the model weights by approximating each weight matrix as the sum of a sparse matrix and a low-rank matrix. Prior to the decomposition, the weights are first scaled by the second moment of their input embeddings, so as to ensure the preservation of outlier features recently observed in large transformer models. Without retraining, OATS achieves state-of-the-art performance when compressing large language models, such as Llama-3 and Phi-3, and vision transformers, such as Google's ViT and DINOv2, by up to $60\\%$, all while speeding up the model's inference on a CPU by up to $1.37\times$ compared to prior pruning methods.

The widespread adoption of large language models (LLMs) has raised concerns about their safety and reliability, particularly regarding their vulnerability to adversarial attacks. In this paper, we propose a new perspective that attributes this vulnerability to reward misspecification during the alignment process. This misspecification occurs when the reward function fails to accurately capture the intended behavior, leading to misaligned model outputs. We introduce a metric ReGap to quantify the extent of reward misspecification and demonstrate its effectiveness and robustness in detecting harmful backdoor prompts. Building upon these insights, we present ReMiss, a system for automated red teaming that generates adversarial prompts in a reward-misspecified space. ReMiss achieves state-of-the-art attack success rates on the AdvBench benchmark against various target aligned LLMs while preserving the human readability of the generated prompts. Furthermore, these attacks on open-source models demonstrate high transferability to closed-source models like GPT-4o and out-of-distribution tasks from HarmBench. Detailed analysis highlights the unique advantages of the proposed reward misspecification objective compared to previous methods, offering new insights for improving LLM safety and robustness.

Large Language Models fine-tuned with Reinforcement Learning from Human Feedback (RLHF-LLMs) can over-rely on aligned preferences without truly gaining self-knowledge, leading to hallucination and biases. If an LLM can better access its knowledge and know what it knows, it can avoid making false or unsupported claims. Therefore, it is crucial to evaluate whether LLMs have the ability to know what they know, as it can help to ensure accuracy and faithfulness in real-world applications. Inspired by research in Educational Psychology, surface learners who don’t really know are easily affected by teacher and peer guidance, we treat LLM as a student, incorporate role guidance in prompts to explore whether LLMs really know. Specifically, we propose a novel strategy called Role-Guided and Self-Reflection (RoSe) to fully assess whether LLM “knows it knows”. We introduce multiple combinations of different roles and strong reminder in prompts combined with self-reflection to explore what local information in prompt LLMs rely on and whether LLMs remain unaffected by external guidance with varying roles. Our findings reveal that LLMs are very sensitive to the strong reminder information. Role guidance can help LLMs reduce their reliance on strong reminder. Meanwhile, LLMs tend to trust the role of authority more when guided by different roles. Following these findings, we propose a double-calibrated strategy with verbalized confidence to extract well-calibrated data from closed-source LLM and fine-tune open-source LLMs. Extensive experiments conducted on fine-tuning open-source LLMs demonstrate the effectiveness of double-calibrated strategy in mitigating the reliance of LLMs on local information. For a thorough comparison, we not only employ public JEC-QA and openBookQA datasets, but also construct EG-QA which contains English Grammar multiple-choice question-answering and 14 key knowledge points for assessing self-knowledge and logical reasoning.

Large Language Models (LLMs) generate text by sampling the next token from a probability distribution over the vocabulary at each decoding step. Popular sampling methods like top-p (nucleus sampling) often struggle to balance quality and diversity, especially at higher temperatures which lead to incoherent or repetitive outputs. We propose min-p sampling, a dynamic truncation method that adjusts the sampling threshold based on the model's confidence by using the top token's probability as a scaling factor. Our experiments on benchmarks including GPQA, GSM8K, and AlpacaEval Creative Writing show that min-p sampling improves both the quality and diversity of generated text across different model families (Mistral and Llama 3) and model sizes (1B to 123B parameters), especially at higher temperatures. Human evaluations further show a clear preference for min-p sampling, in both text quality and creativity. Min-p sampling has been adopted by popular open-source LLM frameworks, including Hugging Face Transformers, VLLM, and many others, highlighting its significant impact on improving text generation quality.

Large Language Model (LLM) based agents have proved their ability to perform complex tasks like humans. However, there is still a large gap between open-sourced LLMs and commercial models like the GPT series. In this paper, we focus on improving the agent generalization capabilities of LLMs via instruction tuning. We first observe that the existing agent training corpus exhibits satisfactory results on held-in evaluation sets but fails to generalize to held-out sets. These agent-tuning works face severe formatting errors and are frequently stuck in the same mistake for a long while. We analyze that the poor generalization ability comes from overfitting to several manual agent environments and a lack of adaptation to new situations. They struggle with the wrong action steps and can not learn from the experience but just memorize existing observation-action relations. Inspired by the insight, we propose a novel AgentRefine framework for agent-tuning. The core idea is to enable the model to learn to correct its mistakes via observation in the trajectory. Specifically, we propose an agent synthesis framework to encompass a diverse array of environments and tasks and prompt a strong LLM to refine its error action according to the environment feedback. AgentRefine significantly outperforms state-of-the-art agent-tuning work in terms of generalization ability on diverse agent tasks. It also has better robustness facing perturbation and can generate diversified thought in inference. Our findings establish the correlation between agent generalization and self-refinement and provide a new paradigm for future research.

The scaling of inference computation has unlocked the potential of long-context large language models (LLMs) across diverse settings. For knowledge-intensive tasks, the increased compute is often allocated to incorporate more external knowledge. However, without effectively utilizing such knowledge, solely expanding context does not always enhance performance. In this work, we investigate inference scaling for retrieval augmented generation (RAG), exploring the combination of multiple strategies beyond simply increasing the quantity of knowledge, including in-context learning and iterative prompting. These strategies provide additional flexibility to scale test-time computation (e.g., by increasing retrieved documents or generation steps), thereby enhancing LLMs’ ability to effectively acquire and utilize contextual information. We address two key questions: (1) How does RAG performance benefit from the scaling of inference computation when optimally configured? (2) Can we predict the optimal test-time compute allocation for a given budget by modeling the relationship between RAG performance and inference parameters? Our observations reveal that increasing inference computation leads to nearly linear gains in RAG performance when optimally allocated, a relationship we describe as the inference scaling laws for RAG. Building on this, we further develop the computation allocation model to estimate RAG performance across different inference configurations. The model predicts optimal inference parameters under various computation constraints, which align closely with the experimental results. By applying these optimal configurations, we demonstrate that scaling inference compute on long-context LLMs achieves up to 58.9% gains on benchmark datasets compared to standard RAG.

Physics-informed deep learning often faces optimization challenges due to the complexity of solving partial differential equations (PDEs), which involve exploring large solution spaces, require numerous iterations, and can lead to unstable training. These challenges arise particularly from the ill-conditioning of the optimization problem, caused by the differential terms in the loss function. To address these issues, we propose learning a solver, i.e., solving PDEs using a physics-informed iterative algorithm trained on data. Our method learns to condition a gradient descent algorithm that automatically adapts to each PDE instance, significantly accelerating and stabilizing the optimization process and enabling faster convergence of physics-aware models. Furthermore, while traditional physics-informed methods solve for a single PDE instance, our approach addresses parametric PDEs. Specifically, our method integrates the physical loss gradient with the PDE parameters to solve over a distribution of PDE parameters, including coefficients, initial conditions, or boundary conditions. We demonstrate the effectiveness of our method through empirical experiments on multiple datasets, comparing training and test-time optimization performance.

With hundreds of thousands of language models available on Huggingface today, efficiently evaluating and utilizing these models across various downstream tasks has become increasingly critical. Many existing methods repeatedly learn task-specific representations of Large Language Models (LLMs), which leads to inefficiencies in both time and computational resources. To address this, we propose EmbedLLM, a framework designed to learn compact vector representations of LLMs that facilitate downstream applications involving many models, such as model routing. We introduce an encoder-decoder approach for learning such embedding, along with a systematic framework to evaluate their effectiveness. Empirical results show that EmbedLLM outperforms prior methods in model routing. Additionally, we demonstrate that our method can forecast a model's performance on multiple benchmarks, without incurring additional inference cost. Extensive probing experiments validate that the learned embeddings capture key model characteristics, e.g. whether the model is specialized for coding tasks, even without being explicitly trained on them. We open source our dataset, code and embedder to facilitate further research and application.

Various parameter-efficient fine-tuning (PEFT) methods, including LoRA and its variants, have gained popularity for reducing computational costs. However, there is often an accuracy gap between PEFT approaches and full fine-tuning (FT), and this discrepancy has not yet been systematically explored. In this work, we introduce a method for selecting sparse sub-matrices that aims to minimize the performance gap between PEFT vs. full fine-tuning (FT) while also reducing both fine-tuning computational costs and memory costs. We explored both gradient-based and activation-based parameter selection methods to identify the most significant sub-matrices for downstream tasks, updating only these blocks during fine-tuning. In our experiments, we demonstrated that SMT consistently surpasses other PEFTbaselines (e.g., LoRA and DoRA) in fine-tuning popular large language models such as LLaMA across a broad spectrum of tasks, while reducing the GPU memory footprint by 67% compared to FT. We also examine how the performance of LoRA and DoRA tends to plateau and decline as the number of trainable parameters increases, in contrast, our SMT method does not suffer from such issues.

Retrieval-augmented generation (RAG) is a key means to effectively enhance large language models (LLMs) in many knowledge-based tasks. However, existing RAG methods struggle with knowledge-intensive reasoning tasks, because useful information required to these tasks are badly scattered. This characteristic makes it difficult for existing RAG methods to accurately identify key information and perform global reasoning with such noisy augmentation.In this paper, motivated by the cognitive theories that humans convert raw information into various structured knowledge when tackling knowledge-intensive reasoning, we proposes a new framework, StructRAG, which can identify the optimal structure type for the task at hand, reconstruct original documents into this structured format, and infer answers based on the resulting structure. Extensive experiments across various knowledge-intensive tasks show that StructRAG achieves state-of-the-art performance, particularly excelling in challenging scenarios, demonstrating its potential as an effective solution for enhancing LLMs in complex real-world applications.

Sparse autoencoders (SAEs) have gained a lot of attention as a promising tool to improve the interpretability of large language models (LLMs) by mapping the complex superposition of *polysemantic* neurons into *monosemantic* features and composing a sparse dictionary of words.However, traditional performance metrics like Mean Squared Error and $\mathrm{L}_{0}$ sparsity ignore the evaluation of the semantic representational power of SAEs - whether they can acquire interpretable monosemantic features while preserving the semantic relationship of words.For instance, it is not obvious whether a learned sparse feature could distinguish different meanings in one word.In this paper, we propose a suite of evaluations for SAEs to analyze the quality of monosemantic features by focusing on polysemous words.Our findings reveal that SAEs developed to improve the MSE-$\mathrm{L}_0$ Pareto frontier may confuse interpretability, which does not necessarily enhance the extraction of monosemantic features.The analysis of SAEs with polysemous words can also figure out the internal mechanism of LLMs; deeper layers and the Attention module contribute to distinguishing polysemy in a word.Our semantics-focused evaluation offers new insights into the polysemy and the existing SAE objective and contributes to the development of more practical SAEs.

Superalignment, where humans act as weak supervisors for superhuman models, has become a crucial problem with the rapid development of Large Language Models (LLMs). Recent work has preliminarily studied this problem by using weak models to supervise strong models, and discovered that weakly supervised strong students can consistently outperform weak teachers towards the alignment target, leading to a weak-to-strong generalization phenomenon. However, we are concerned that behind such a promising phenomenon, whether there exists an issue of weak-to-strong deception, where strong models deceive weak models by exhibiting well-aligned in areas known to weak models but producing misaligned behaviors in cases weak models do not know. We take an initial step towards exploring this security issue in a specific but realistic multi-objective alignment case, where there may be some alignment targets conflicting with each other (e.g., helpfulness v.s. harmlessness). We aim to explore whether, in such cases, strong models might deliberately make mistakes in areas known to them but unknown to weak models within one alignment dimension, in exchange for a higher reward in another dimension. Through extensive experiments in both the reward modeling and preference optimization scenarios, we find: (1) The weak-to-strong deception phenomenon exists across all settings. (2) The deception intensifies as the capability gap between weak and strong models increases. (3) Bootstrapping with an intermediate model can mitigate the deception to some extent, though its effectiveness remains limited. Our work highlights the urgent need to pay more attention to the true reliability of superalignment.

We explore the emergence of intelligent behavior in artificial systems by investigating how the complexity of rule-based systems influences the capabilities of models trained to predict these rules. Our study focuses on elementary cellular automata (ECA), simple yet powerful one-dimensional systems that generate behaviors ranging from trivial to highly complex. By training distinct Large Language Models (LLMs) on different ECAs, we evaluated the relationship between the complexity of the rules' behavior and the intelligence exhibited by the LLMs, as reflected in their performance on downstream tasks. Our findings reveal that rules with higher complexity lead to models exhibiting greater intelligence, as demonstrated by their performance on reasoning and chess move prediction tasks. Both uniform and periodic systems, and often also highly chaotic systems, resulted in poorer downstream performance, highlighting a sweet spot of complexity conducive to intelligence. We conjecture that intelligence arises from the ability to predict complexity and that creating intelligence may require only exposure to complexity.

Despite the impressive performance of large language models (LLMs) across various benchmarks, their ability to address ambiguously specified problems—frequent in real-world interactions—remains underexplored. To address this gap, we introduce a formal definition of task ambiguity and frame the problem of task disambiguation through the lens of Bayesian Experimental Design. By posing clarifying questions, LLM agents can acquire additional task specifications, progressively narrowing the space of viable solutions and reducing the risk of generating unsatisfactory outputs. Yet, generating effective clarifying questions requires LLM agents to engage in a form of meta-cognitive reasoning, an ability LLMs may presently lack. Our proposed approach of active task disambiguation enables LLM agents to generate targeted questions maximizing the information gain. Effectively, this approach shifts the load from implicit to explicit reasoning about the space of viable solutions. Empirical results demonstrate that this form of question selection leads to more effective task disambiguation in comparison to approaches relying on reasoning solely within the space of questions.

Recent reasoning methods (e.g., chain-of-thought) help users understand how language models (LMs) answer a single question, but they do little to reveal the LM’s overall understanding, or “theory,” about the question’s topic, making it still hard to trust the model. Our goal is to materialize such theories - here called microtheories (a linguistic analog of logical microtheories) - as a set of sentences encapsulating an LM’s core knowledge about a topic. These statements systematically work together to entail answers to a set of questions to both engender trust and improve performance. Our approach is to first populate a knowledge store with (model-generated) sentences that entail answers to training questions, and then distill those down to a core microtheory which is concise, general, and non-redundant. We show that, when added to a general corpus (e.g., Wikipedia), microtheories can supply critical information not necessarily present in the corpus, improving both a model’s ability to ground its answers to verifiable knowledge (i.e., show how answers are systematically entailed by documents in the corpus, grounding up to +8% more answers), and the accuracy of those grounded answers (up to +8% absolute). We also show that, in a human evaluation in the medical domain, our distilled microtheories contain a significantly higher concentration of topically critical facts than the non-distilled knowledge store. Finally, we show we can quantify the coverage of a microtheory for a topic (characterized by a dataset) using a notion of p-relevance. Together, these suggest that microtheories are an efficient distillation of an LM’s topic-relevant knowledge, that they can usefully augment existing corpora, and can provide both performance gains and an interpretable, verifiable window into the model’s knowledge of a topic.

Real-world formal theorem proving often depends on a wealth of context, including definitions, lemmas, comments, file structure, and other information. We introduce $\texttt{miniCTX}$, which tests a model's ability to prove formal mathematical theorems that depend on new context that is not seen during training. $\texttt{miniCTX}$ contains theorems sourced from real Lean projects and textbooks, each associated with a context that can span tens of thousands of tokens. Models are tasked with proving a theorem given access to code from the theorem's repository, which contains context that is needed for the proof. As a baseline for $\texttt{miniCTX}$, we tested fine-tuning and prompting methods that condition theorem proving on preceding context. Both approaches substantially outperform traditional methods that rely solely on state information. We found that this ability to use context is not captured by previous benchmarks such as $\texttt{miniF2F}$. Alongside $\texttt{miniCTX}$, we offer $\texttt{ntp-toolkit}$ for automatically extracting and annotating theorem proving data, making it easy to add new projects into $\texttt{miniCTX}$ to ensure that contexts are not seen during training. $\texttt{miniCTX}$ offers a challenging and realistic evaluation of neural theorem provers.

Training large language models to acquire specific skills remains a challenging endeavor. Conventional training approaches often struggle with data distribution imbalances and inadequacies in objective functions that do not align well with task-specific performance. To address these challenges, we introduce CycleQD, a novel approach that leverages the Quality Diversity framework through a cyclic adaptation of the algorithm, along with a model merging based crossover and an SVD-based mutation. In CycleQD, each task’s performance metric is alternated as the quality measure while the others serve as the behavioral characteristics. This cyclic focus on individual tasks allows for concentrated effort on one task at a time, eliminating the need for data ratio tuning and simplifying the design of the objective function. Empirical results from AgentBench indicate that applying CycleQD to LLAMA3-8B-INSTRUCT based models not only enables them to surpass traditional fine-tuning methods in coding, operating systems, and database tasks, but also achieves performance on par with GPT-3.5-TURBO, which potentially contains much more parameters, across these domains. Crucially, this enhanced performance is achieved while retaining robust language capabilities, as evidenced by its performance on widely adopted language benchmark tasks. We highlight the key design choices in CycleQD, detailing how these contribute to its effectiveness. Furthermore, our method is general and can be applied to image segmentation models, highlighting its applicability across different domains.

Quantifying the complexity of quantum states is a longstanding key problem in various subfields of science, ranging from quantum computing to the black-hole theory. The lower bound on quantum pure state complexity has been shown to grow linearly with system size [J. Haferkamp et al., 2022, Nat. Phys.]. However, extending this result to noisy circuit environments, which better reflect real quantum devices, remains an open challenge. In this paper, we explore the complexity of weakly noisy quantum states via the quantum learning method. We present an efficient learning algorithm, that leverages the classical shadow representation of target quantum states, to predict the circuit complexity of weakly noisy quantum states. Our algorithm is proved to be optimal in terms of sample complexity accompanied with polynomial classical processing time. Our result builds a bridge between the learning algorithm and quantum state complexity, meanwhile highlighting the power of learning algorithm in characterizing intrinsic properties of quantum states.

Vocabulary adaptation, which integrates new vocabulary into pre-trained language models, enables expansion to new languages and mitigates token over-fragmentation. However, existing approaches are limited by their reliance on heuristics or external embeddings. We propose VocADT, a novel method for vocabulary adaptation using adapter modules that are trained to learn the optimal linear combination of existing embeddings while keeping the model’s weights fixed. VocADT offers a flexible and scalable solution without depending on external resources or language constraints. Across 11 languages—with diverse scripts, resource availability, and fragmentation—we demonstrate that VocADT outperforms the original Mistral model (Jiang et al., 2023) and other baselines across various multilingual tasks including natural language understanding and machine translation. We find that Latin-script languages and highly fragmented languagesbenefit the most from vocabulary adaptation. We further fine-tune the adapted model on the generative task of machine translation and find that vocabulary adaptation is still beneficial after fine-tuning and that VocADT is the most effective.

Post-training KV-Cache compression methods typically either sample a subset of effectual tokens or quantize the data into lower numerical bit width. However, these methods cannot exploit redundancy in the hidden dimension of the KV tenors. This paper presents a hidden dimension compression approach called Palu, a KV-Cache compression framework that utilizes low-rank projection to reduce inference-time LLM memory usage. Palu decomposes the linear layers into low-rank matrices, caches compressed intermediate states, and reconstructs the full keys and values on the fly. To improve accuracy, compression rate, and efficiency, Palu further encompasses (1) a medium-grained low-rank decomposition scheme, (2) an efficient rank search algorithm, (3) low-rank-aware quantization compatibility enhancements, and (4) an optimized GPU kernel with matrix fusion. Extensive experiments with popular LLMs show that Palu compresses KV-Cache by 50% while maintaining strong accuracy and delivering up to 1.89× speedup on the RoPE-based attention module. When combined with quantization, Palu’sinherent quantization-friendly design yields small to negligible extra accuracy degradation while saving additional memory than quantization-only methods and achieving up to 2.91× speedup for the RoPE-based attention. Moreover, it maintains comparable or even better accuracy (up to 1.19 lower perplexity) compared to quantization-only methods. These results demonstrate Palu’s superior capability to effectively address the efficiency and memory challenges of LLM inference posed by KV-Cache. Our code is publicly available at: https://github.com/shadowpa0327/Palu.

Recent advancements in large language model (LLM)-powered agents have shown that collective intelligence can significantly outperform individual capabilities, largely attributed to the meticulously designed inter-agent communication topologies. Though impressive in performance, existing multi-agent pipelines inherently introduce substantial token overhead, as well as increased economic costs, which pose challenges for their large-scale deployments. In response to this challenge, we propose an economical, simple, and robust multi-agent communication framework, termed $\texttt{AgentPrune}$, which can seamlessly integrate into mainstream multi-agent systems and prunes redundant or even malicious communication messages. Technically, $\texttt{AgentPrune}$ is the first to identify and formally define the $\textit{Communication Redundancy}$ issue present in current LLM-based multi-agent pipelines, and efficiently performs one-shot pruning on the spatial-temporal message-passing graph, yielding a token-economic and high-performing communication topology.Extensive experiments across six benchmarks demonstrate that $\texttt{AgentPrune}$ $\textbf{(I)}$ achieves comparable results as state-of-the-art topologies at merely $\\$5.6$ cost compared to their $\\$43.7$, $\textbf{(II)}$ integrates seamlessly into existing multi-agent frameworks with $28.1\\%\sim72.8\\%\downarrow$ token reduction, and $\textbf{(III)}$ successfully defend against two types of agent-based adversarial attacks with $3.5\\%\sim10.8\\%\uparrow$ performance boost. The source code is available at \url{https://github.com/yanweiyue/AgentPrune}.

Training and fine-tuning large language models (LLMs) come with challenges related to memory and computational requirements due to the increasing size of the model weights and the optimizer states. To tackle these challenges, various techniques have been developed, such as low-rank adaptation (LoRA), which involves introducing a parallel trainable low-rank matrix to the fixed pre-trained weights at each layer. However, these methods often fall short compared to the full-rank weight training approach, as they restrict the parameter search to a low-rank subspace. This limitation can disrupt training dynamics and may require a full-rank warm start to mitigate the impact. In this paper, we introduce a new method inspired by a phenomenon we formally prove: as training progresses, the rank of the estimated layer gradients gradually decreases and asymptotically approaches rank one. Leveraging this, our approach involves adaptively reducing the rank of the gradients during Adam optimization steps, using an efficient online-updating low-rank projections rule. We further present a randomized-svd scheme for efficiently finding the projection matrix. Our technique enables full-parameter fine-tuning with adaptive low-rank gradient updates, significantly reducing overall memory requirements during training compared to state-of-the-art methods while improving model performance in both pretraining and fine-tuning. Finally, we provide a convergence analysis of our method and demonstrate its merits for training and fine-tuning language and biological foundation models.

The release of ChatGPT in November 2022 sparked an explosion of interest in post-training and an avalanche of new preference optimization (PO) methods. These methods claim superior alignment by virtue of better correspondence with human pairwise preferences, often measured by LLM-judges. In this work, we attempt to answer the following question -- do LLM-judge preferences translate to progress on other, more concrete metrics for alignment, and if not, why not? We define a concrete metric for alignment, and introduce SOS-Bench (Substance Outweighs Style Benchmark), the largest standardized, reproducible LLM meta-benchmark to date. We find that (1) LLM-judge preferences do not correlate with concrete measures of safety, world knowledge, and instruction following; (2) LLM-judges have powerful implicit biases, prioritizing style over factuality and safety; and (3) the supervised fine-tuning (SFT) stage of post-training has a large impact on alignment, with data scaling and prompt diversity as the driving factors.

Adapting pre-trained foundation models for various downstream tasks has been prevalent in artificial intelligence. Due to the vast number of tasks and high costs, adjusting all parameters becomes unfeasible. To mitigate this, several fine-tuning techniques have been developed to update the pre-trained model weights in a more resource-efficient manner, such as through low-rank adjustments. Yet, almost all of these methods focus on linear weights, neglecting the intricacies of parameter spaces in higher dimensions like 4D. Alternatively, some methods can be adapted for high-dimensional parameter space by compressing changes in the original space into two dimensions and then employing low-rank matrix adaptations. However, these approaches destructs the structural integrity of the involved high-dimensional spaces. To tackle the diversity of dimensional spaces across different foundation models and provide a more precise representation of the changes within these spaces, this paper introduces a generalized parameter-efficient fine-tuning framework, designed for various dimensional parameter space. Specifically, our method asserts that changes in each dimensional parameter space are based on a low-rank core space which maintains the consistent topological structure with the original space. It then models the changes through this core space alongside corresponding weights to reconstruct alterations in the original space. It effectively preserves the structural integrity of the change of original N-dimensional parameter space, meanwhile models it via low-rank tensor adaptation. Extensive experiments on computer vision, natural language processing and multi-modal tasks validate the effectiveness of our method.

Visual data comes in various forms, ranging from small icons of just a few pixels to long videos spanning hours. Existing multi-modal LLMs usually standardize these diverse visual inputs to fixed-resolution images or patches for visual encoders and yield similar numbers of tokens for LLMs. This approach is non-optimal for multimodal understanding and inefficient for processing inputs with long and short visual contents. To solve the problem, we propose Oryx, a unified multimodal architecture for the spatial-temporal understanding of images, videos, and multi-view 3D scenes. Oryx offers an on-demand solution to seamlessly and efficiently process visual inputs with arbitrary spatial sizes and temporal lengths through two core innovations: 1) a pre-trained OryxViT model that can encode images at any resolution into LLM-friendly visual representations; 2) a dynamic compressor module that supports 1x to 16x compression on visual tokens by request. These designs enable Oryx to accommodate extremely long visual contexts, such as videos, with lower resolution and high compression while maintaining high recognition precision for tasks like document understanding with native resolution and no compression. Beyond the architectural improvements, enhanced data curation and specialized training on long-context retrieval and spatial-aware data help Oryx achieve strong capabilities in image, video, and 3D multimodal understanding simultaneously.

In the absence of extensive human-annotated data for complex reasoning tasks, self-improvement -- where models are trained on their own outputs -- has emerged as a primary method for enhancing performance. Recently, the approach to self-improvement has shifted toward a more dynamic, online fashion through iterative training processes. However, the critical factors underlying the mechanism of these self-improving methods remain poorly understood, such as under what conditions self-improvement is effective, and what are the bottlenecks in the current iterations.In this work, we identify and propose methods to monitor two pivotal factors in this iterative process: (1) the model's ability to explore and generate high-quality responses among multiple candidates (exploration); and (2) the reliability of external rewards in selecting the best responses from the generated outputs (exploitation).These factors are inherently moving targets throughout the self-improvement cycles, yet their dynamics are rarely discussed in prior research -- It remains unclear what impedes continual model enhancement after only a few iterations. Using mathematical reasoning as a case study, we begin with a quantitative analysis to track the dynamics of exploration and exploitation, discovering that a model's exploratory capabilities rapidly deteriorate over iterations, and the effectiveness of exploiting external rewards diminishes as well due to shifts in distribution from the original policy.Motivated by these findings, we introduce B-STaR, a Self-Taught Reasoning framework that autonomously adjusts configurations across iterations to Balance exploration and exploitation, thereby optimizing the self-teaching effectiveness based on the current policy model and available rewards.Our experiments in mathematical reasoning demonstrate that B-STaR not only enhances the model's exploratory capabilities throughout training but also achieves a more effective balance between exploration and exploitation, leading to superior performance. Crucially, this work deconstructs the opaque nature of self-training algorithms, elucidating the interpretable dynamics throughout the process and highlighting current limitations for future research to address.

Self-play methods have demonstrated remarkable success in enhancing model capabilities across various domains. In the context of Reinforcement Learning from Human Feedback (RLHF), self-play not only boosts Large Language Model (LLM) performance but also overcomes the limitations of traditional Bradley-Terry (BT) model assumptions by finding the Nash equilibrium (NE) of a preference-based, two-player constant-sum game. However, existing methods either guarantee only average-iterate convergence, incurring high storage and inference costs, or converge to the NE of a regularized game, failing to accurately reflect true human preferences. In this paper, we introduce Magnetic Preference Optimization (MPO), a novel approach capable of achieving last-iterate convergence to the NE of the original game, effectively overcoming the limitations of existing methods. Building upon Magnetic Mirror Descent (MMD), MPO attains a linear convergence rate, making it particularly suitable for fine-tuning LLMs. To ensure our algorithm is both theoretically sound and practically viable, we present a simple yet effective implementation that adapts the theoretical insights to the RLHF setting. Empirical results demonstrate that MPO can significantly enhance the performance of LLMs, highlighting the potential of self-play methods in alignment.

Large language models (LLMs) have achieved remarkable performance on vari-ous natural language tasks. However, they are trained on static corpora and theirknowledge can become outdated quickly in the fast-changing world. This moti-vates the development of knowledge editing methods designed to update certainknowledge in LLMs without changing unrelated others. To make selective edits,previous efforts often sought to update a small amount of parameters in some spe-cific layer(s) of a LLM. Nonetheless, in challenging scenarios, they still fall shortin making successful edits while preserving knowledge irrelevant to the updatessimultaneously, resulting in a notable editing-locality trade-off. In this work, wequestion if the trade-offs are caused by the fact that parameter-based updates havea global effect, i.e., edited parameters affect all inputs indiscriminately. In light ofthis, we explore the feasibility of representation fine-tuning, which applied somelinear update to a few representations in a learned subspace, for knowledge edit-ing. While being effective to enhance an LLM’s general ability as demonstrated inthe previous work, we theoretically show that this linear update imposes a tensionin editing-locality trade-off. Subsequently, BaFT is proposed to break the linear-ity. BaFT computes a weight for each basis that spans a dimension of the subspacebased on the input representation. This input-dependent weighting mechanism al-lows BaFT to manage different types of knowledge in an adaptive way, therebyachieving a better editing-locality trade-off. Experiments on three LLMs with fiveediting benchmarks in diverse scenarios show the superiority of our method.

A world model provides an agent with a representation of its environment, enabling it to predict the causal consequences of its actions. Current world models typically cannot directly and explicitly imitate the actual environment in front of a robot, often resulting in unrealistic behaviors and hallucinations that make them unsuitable for real-world robotics applications. To overcome those challenges, we propose to rethink robot world models as learnable digital twins. We introduce DreMa, a new approach for constructing digital twins automatically using learned explicit representations of the real world and its dynamics, bridging the gap between traditional digital twins and world models.DreMa replicates the observed world and its structure by integrating Gaussian Splatting and physics simulators, allowing robots to imagine novel configurations of objects and to predict the future consequences of robot actions thanks to its compositionality.We leverage this capability to generate new data for imitation learning by applying equivariant transformations to a small set of demonstrations. Our evaluations across various settings demonstrate significant improvements in accuracy and robustness by incrementing actions and object distributions, reducing the data needed to learn a policy and improving the generalization of the agents. As a highlight, we show that a real Franka Emika Panda robot, powered by DreMa’s imagination, can successfully learn novel physical tasks from just a single example per task variation (one-shot policy learning).Our project page can be found in: https://dreamtomanipulate.github.io/.

Self-improvement through post-training methods such as iterative preference learning has been acclaimed for enhancing the problem-solving capabilities (e.g., mathematical reasoning) of Large Language Models (LLMs) without human intervention. However, as our exploration deepens, it is crucial to critically assess whether these enhancements indeed signify comprehensive progress or if they could lead to unintended regressions. Through rigorous experimentation and analysis across diverse problem-solving tasks, we uncover nuances in the self-improvement trajectories of LLMs. Our study introduces the concept of \emph{self-improvement reversal}, where models showing improved overall accuracy metrics might paradoxically exhibit declines in broader, essential capabilities. We propose a comprehensive evaluative framework to scrutinize the underlying mechanisms and outcomes of post-training self-improvement, aiming to discern between superficial metric improvements and genuine enhancements in model functionality. The findings emphasize the complexity of technological advancements in LLMs, underscoring the need for a nuanced understanding of the \textit{progress or regress} dichotomy in their development.

Large Language Models (LLMs) have shown significant promise in real-world decision-making tasks for embodied artificial intelligence, especially when fine-tuned to leverage their inherent common sense and reasoning abilities while being tailored to specific applications. However, this fine-tuning process introduces considerable safety and security vulnerabilities, especially in safety-critical cyber-physical systems. In this work, we propose the first comprehensive framework for Backdoor Attacks against LLM-based Decision-making systems (BALD) in embodied AI, systematically exploring the attack surfaces and trigger mechanisms. Specifically, we propose three distinct attack mechanisms: word injection, scenario manipulation, and knowledge injection, targeting various components in the LLM-based decision-making pipeline. We perform extensive experiments on representative LLMs (GPT-3.5, LLaMA2, PaLM2) in autonomous driving and home robot tasks, demonstrating the effectiveness and stealthiness of our backdoor triggers across various attack channels, with cases like vehicles accelerating toward obstacles and robots placing knives on beds. Our word and knowledge injection attacks achieve nearly 100\% success rate across multiple models and datasets while requiring only limited access to the system. Our scenario manipulation attack yields success rates exceeding 65\%, reaching up to 90\%, and does not require any runtime system intrusion. We also assess the robustness of these attacks against defenses, revealing their resilience. Our findings highlight critical security vulnerabilities in embodied LLM systems and emphasize the urgent need for safeguarding these systems to mitigate potential risks.

In-context learning (ICL) allows LLMs to learn from examples without changing their weights: this is a particularly promising capability for long-context LLMs that can potentially learn from many examples. Recently, Lin et al. (2024) proposed URIAL, a method using only three in-context examples to align base LLMs, achieving non-trivial instruction following performance. In this work, we show that, while effective, ICL alignment with URIAL still underperforms compared to instruction fine-tuning on established benchmarks such as MT-Bench and AlpacaEval 2.0 (LC), especially with more capable base LLMs. We then uncover the most relevant elements for successful in-context alignment, finding the crucial role of the decoding parameters. Based on these insights, we show that the approach of URIAL can indeed be improved by adding more, potentially carefully selected, high-quality demonstrations in context, getting closer to the performance of instruct models. Finally, we provide the first, to our knowledge, systematic comparison of ICL and instruction fine-tuning (IFT) for instruction following in the low data regime. Overall, our work advances the understanding of ICL as an alignment technique and its relationship to IFT.

In this paper, we introduce Knowledge-Orthogonal Reasoning (KOR), a concept aimed at minimizing reliance on domain-specific knowledge, enabling more accurate evaluation of models' reasoning abilities in out-of-distribution settings. Based on this concept, we propose the Knowledge-Orthogonal Reasoning Benchmark (KOR-Bench), encompassing five task categories: Operation, Logic, Cipher, Puzzle, and Counterfactual. KOR-Bench emphasizes models' effectiveness in applying new rule descriptions to solve novel rule-driven questions. O1-Preview and O1-Mini achieve accuracies of 72.88\% and 70.16\%, surpassing Claude-3.5-Sonnet and GPT-4o (58.96\% and 58.00\%), highlighting the effectiveness of KOR-Bench. We perform detailed analyses, identifying bottlenecks in the Cipher task with Stepwise Prompting, where two rounds of Self-Correction yield optimal results. We evaluate performance across three integrated tasks, explore the impact of Tricks on the Puzzle task, and visualize rule-focused attention. Additionally, we conduct an ablation study on dataset size, benchmark correlations, and zero-shot and three-shot "only questions" experiments. KOR-Bench aims to enhance reasoning evaluation and support further research in this area.

Speculative sampling is a promising approach to accelerate the decoding stage for Large Language Models (LLMs). Recent advancements that leverage target LLM's contextual information, such as hidden states and KV cache, have shown significant practical improvements. However, these approaches suffer from inconsistent context between training and decoding. We also observe another discrepancy between the training and decoding objectives in existing speculative sampling methods. In this work, we propose a solution named HArmonized Speculative Sampling (HASS) that learns harmonized representations to address these issues. HASS accelerates the decoding stage without adding inference overhead through harmonized objective distillation and harmonized context alignment. Experiments on four LLaMA models demonstrate that HASS achieves 2.81x-4.05x wall-clock time speedup ratio averaging across three datasets, surpassing EAGLE-2 by 8%-20%. The code is available at https://github.com/HArmonizedSS/HASS.

Embedding models play a crucial role in a variety of downstream tasks, including semantic similarity, information retrieval, and clustering. While there has been a surge of interest in developing universal text embedding models that generalize across tasks (e.g., MTEB), progress in learning universal multimodal embedding models has been comparatively slow, despite their importance and practical applications. In this work, we explore the potential of building universal multimodal embeddings capable of handling a broad range of downstream tasks. Our contributions are twofold: (1) we propose MMEB (Massive Multimodal Embedding Benchmark), which covers four meta-tasks (classification, visual question answering, multimodal retrieval, and visual grounding) and 36 datasets, including 20 training datasets and 16 evaluation datasets spanning both in-distribution and out-of-distribution tasks, and (2) VLM2Vec (Vision-Language Model → Vector), a contrastive training framework that transforms any vision-language model into an embedding model through contrastive training on MMEB. Unlike previous models such as CLIP and BLIP, which encode text and images independently without task-specific guidance, VLM2Vec can process any combination of images and text while incorporating task instructions to generate a fixed-dimensional vector. We develop a series of VLM2Vec models based on state-of-the-art VLMs, including Phi-3.5-V, LLaVA-1.6, and Qwen2-VL, and evaluate them on MMEB’s benchmark. With LoRA tuning, VLM2Vec achieves a 10% to 20% improvement over existing multimodal embedding models on MMEB’s evaluation sets. Our findings reveal that VLMs are surprisingly strong embedding models.

The frequent retrieval of Key-Value (KV) cache data has emerged as a significant factor contributing to the inefficiency of the inference process in large language models. Previous research has demonstrated that a small subset of critical KV cache tokens largely influences attention outcomes, leading to methods that either employ fixed sparsity patterns or dynamically select critical tokens based on the query. While dynamic sparse patterns have proven to be more effective, they introduce significant computational overhead, as critical tokens must be reselected for each self-attention computation. In this paper, we reveal substantial similarities in KV cache token criticality across neighboring queries, layers, and heads. Motivated by this insight, we propose HShare, a hierarchical KV sharing framework. HShare facilitates the sharing of critical KV cache token indices across layers, heads, and queries, which significantly reduces the computational overhead associated with query-aware dynamic token sparsity. In addition, we introduce a greedy algorithm that dynamically determines the optimal layer-level and head-level sharing configuration for the decoding phase. We evaluate the effectiveness and efficiency of HShare across various tasks using three models: LLaMA2-7b, LLaMA3-70b, and Mistral-7b. Experimental results demonstrate that HShare achieves competitive accuracy with different sharing ratios, while delivering up to an $8.6\times$ speedup in self-attention operations and a $2.7\times$ improvement in end-to-end throughput compared with FlashAttention2 and GPT-fast respectively. The source code is publicly available at ~\url{https://github.com/wuhuaijin/HShare}.

The ability to comprehend audio—which includes speech, non-speech sounds, and music—is crucial for AI agents to interact effectively with the world. We present MMAU, a novel benchmark designed to evaluate multimodal audio understanding models on tasks requiring expert-level knowledge and complex reasoning. MMAU comprises 10k carefully curated audio clips paired with human-annotated natural language questions and answers spanning speech, environmental sounds, and music. It includes information extraction and reasoning questions, requiring models to demonstrate 27 distinct skills across unique and challenging tasks. Unlike existing benchmarks, MMAU emphasizes advanced perception and reasoning with domain-specific knowledge, challenging models to tackle tasks akin to those faced by experts. We assess 18 open-source and proprietary (Large) Audio-Language Models, demonstrating the significant challengesposed by MMAU. Notably, even the most advanced Gemini 2.0 Flash achieves only 59.93% accuracy, and the state-of-the-art open-source Qwen2-Audio achieves only 52.50%, highlighting considerable room for improvement. We believe MMAU will drive the audio and multimodal research community to develop more advanced audio understanding models capable of solving complex audio tasks.

Supervised fine-tuning (SFT) and alignment of large language models (LLMs) are key steps in providing a good user experience. However, the concept of an appropriate alignment is inherently application-dependent, and current methods often rely on heuristic choices to drive optimization. In this work, we formulate SFT and alignment as a constrained optimization problem: the LLM is fine-tuned on a task while being required to meet application-specific requirements, without resorting to heuristics. To solve this, we propose Lagrange Large Language Models (L3Ms), which employ logarithmic barriers to enforce the constraints. This approach allows for the customization of L3Ms across diverse applications while avoiding heuristic-driven processes. We experimentally demonstrate the versatility and efficacy of L3Ms in achieving tailored alignments for various applications.

Video Multimodal Large Language Models~(MLLMs) have shown remarkable capability of understanding the video semantics on various downstream tasks. Despite the advancements, there is still a lack of systematic research on visual context representation, which refers to the scheme to select frames from a video and further select the tokens from a frame. In this paper, we explore the design space for visual context representation, and aim to improve the performance of video MLLMs by finding more effective representation schemes. Firstly, we formulate the task of visual context representation as a constrained optimization problem, and model the language modeling loss as a function of the number of frames and the number of embeddings (or tokens) per frame, given the maximum visual context window size. Then, we explore the scaling effects in frame selection and token selection respectively, and fit the corresponding function curve by conducting extensive empirical experiments. We examine the effectiveness of typical selection strategies and present empirical findings to determine the two factors. Furthermore, we study the joint effect of frame selection and token selection, and derive the optimal formula for determining the two factors. We demonstrate that the derived optimal settings show alignment with the best-performed results of empirical experiments. The data and code are available at: https://github.com/RUCAIBox/Opt-Visor.

In real-life scenarios, humans seek out objects in the 3D world to fulfill their daily needs or intentions. This inspires us to introduce 3D intention grounding, a new task in 3D object detection employing RGB-D, based on human intention, such as "I want something to support my back." Closely related, 3D visual grounding focuses on understanding human reference. To achieve detection based on human intention, it relies on humans to observe the scene, reason out the target that aligns with their intention ("pillow" in this case), and finally provide a reference to the AI system, such as "A pillow on the couch". Instead, 3D intention grounding challenges AI agents to automatically observe, reason and detect the desired target solely based on human intention. To tackle this challenge, we introduce the new Intent3D dataset, consisting of 44,990 intention texts associated with 209 fine-grained classes from 1,042 scenes of the ScanNet dataset. We also establish several baselines based on different language-based 3D object detection models on our benchmark. Finally, we propose IntentNet, our unique approach, designed to tackle this intention-based detection problem. It focuses on three key aspects: intention understanding, reasoning to identify object candidates, and cascaded adaptive learning that leverages the intrinsic priority logic of different losses for multiple objective optimization.

Vehicle trajectory prediction is a crucial aspect of autonomous driving, which requires extensive trajectory data to train prediction models to understand the complex, varied, and unpredictable patterns of vehicular interactions. However, acquiring real-world data is expensive, so we advocate using Large Language Models (LLMs) to generate abundant and realistic trajectories of interacting vehicles efficiently. These models rely on textual descriptions of vehicle-to-vehicle interactions on a map to produce the trajectories. We introduce Trajectory-LLM (Traj-LLM), a new approach that takes brief descriptions of vehicular interactions as input and generates corresponding trajectories. Unlike language-based approaches that translate text directly to trajectories, Traj-LLM uses reasonable driving behaviors to align the vehicle trajectories with the text. This results in an "interaction-behavior-trajectory" translation process. We have also created a new dataset, Language-to-Trajectory (L2T), which includes 240K textual descriptions of vehicle interactions and behaviors, each paired with corresponding map topologies and vehicle trajectory segments. By leveraging the L2T dataset, Traj-LLM can adapt interactive trajectories to diverse map topologies. Furthermore, Traj-LLM generates additional data that enhances downstream prediction models, leading to consistent performance improvements across public benchmarks. The source code is released at https://github.com/TJU-IDVLab/Traj-LLM.

Code large language models (LLMs) have shown remarkable advances in code understanding, completion, and generation tasks. Programming benchmarks, comprised of a selection of code challenges and corresponding test cases, serve as a standard to evaluate the capability of different LLMs in such tasks. However, most existing benchmarks primarily focus on Python and are still restricted to a limited number of languages, where other languages are translated from the Python samples degrading the data diversity. To further facilitate the research of code LLMs, we propose a massively multilingual code benchmark covering 40 programming languages (McEval) with 16K test samples, which substantially pushes the limits of code LLMs in multilingual scenarios. The benchmark contains challenging code completion, understanding, and generation evaluation tasks with finely curated massively multilingual instruction corpora McEval-Instruct. In addition, we introduce an effective multilingual coder mCoder trained on McEval-Instruct to support multilingual programming language generation. Extensive experimental results on McEval show that there is still a difficult journey between open-source models and closed-source LLMs in numerous languages. The instruction corpora and evaluation benchmark are available at https://github.com/MCEVAL/McEval.

Linear Recurrent Neural Networks (LRNNs) such as Mamba, RWKV, GLA, mLSTM, and DeltaNet have emerged as efficient alternatives to Transformers for long sequences. However, both Transformers and LRNNs struggle to perform state-tracking, which may impair performance in tasks such as code evaluation. In one forward pass, current architectures are unable to solve even parity, the simplest state-tracking task, which non-linear RNNs can handle effectively. Recently, Sarrof et al. (2024) demonstrated that the failure of LRNNs like Mamba to solve parity stems from restricting the value range of their diagonal state-transition matrices to $[0, 1]$ and that incorporating negative values can resolve this issue. We extend this result to non-diagonal LRNNs such as DeltaNet. We prove that finite precision LRNNs with state-transition matrices having only positive eigenvalues cannot solve parity, while non-triangular matrices are needed to count modulo $3$. Notably, we also prove that LRNNs can learn any regular language when their state-transition matrices are products of identity minus vector outer product matrices, each with eigenvalues in the range $[-1, 1]$. Our experiments confirm that extending the eigenvalue range of Mamba and DeltaNet to include negative values not only enables them to solve parity but consistently improves their performance on state-tracking tasks. We also show that state-tracking enabled LRNNs can be pretrained stably and efficiently at scale (1.3B parameters), achieving competitive performance on language modeling and showing promise on code and math tasks.

Recent studies have identified one aggravating factor of LLM hallucinations as the knowledge inconsistency between pre-training and fine-tuning, where unfamiliar fine-tuning data mislead the LLM to fabricate plausible but wrong outputs. In this paper, we propose a novel fine-tuning strategy called Prereq-Tune to address this knowledge inconsistency and reduce hallucinations. Fundamentally, Prereq-Tune disentangles the learning of skills and knowledge, so the model learns only the task skills without being impacted by the knowledge inconsistency. To achieve this, Prereq-Tune introduces an additional prerequisite learning stage to learn the necessary knowledge for SFT, allowing subsequent SFT to focus only on task skills. Prereq-Tune can also be combined with fictitious synthetic data to enhance the grounding of LLM outputs to their internal knowledge. Experiments show that Prereq-Tune outperforms existing baselines in improving LLM's factuality across short QA and long-form generation tasks. It also opens new possibilities for knowledge-controlled generation in LLMs. Our code is available at https://github.com/UCSB-NLP-Chang/Prereq_tune.git.

Few-shot Chain-of-Thought (CoT) significantly enhances the reasoning capabilities of large language models (LLMs), functioning as a whole to guide these models in generating reasoning steps toward final answers. However, we observe that isolated segments, words, or tokens within CoT demonstrations can unexpectedly disrupt the generation process of LLMs. The model may overly concentrate on certain local information present in the demonstration, introducing irrelevant noise into the reasoning process and potentially leading to incorrect answers. In this paper, we investigate the underlying mechanism of CoT through dynamically tracing and manipulating the inner workings of LLMs at each output step, which demonstrates that tokens exhibiting specific attention characteristics are more likely to induce the model to take things out of context; these tokens directly attend to the hidden states tied with prediction, without substantial integration of non-local information. Building upon these insights, we propose a Few-shot Attention Intervention method (FAI) that dynamically analyzes the attention patterns of demonstrations to accurately identify these tokens and subsequently make targeted adjustments to the attention weights to effectively suppress their distracting effect on LLMs. Comprehensive experiments across multiple benchmarks demonstrate consistent improvements over baseline methods, with a remarkable 5.91\% improvement on the AQuA dataset, further highlighting the effectiveness of FAI.

Best-of-N (BoN) is a popular and effective algorithm for aligning language models to human preferences. The algorithm works as follows: at inference time, N samples are drawn from the language model, and the sample with the highest reward, as judged by a reward model, is returned as the output. Despite its effectiveness, BoN is computationally expensive; it reduces sampling throughput by a factor of N. To make BoN more efficient at inference time, one strategy is to fine-tune the language model to mimic what BoN does during inference. To achieve this, we derive the distribution induced by the BoN algorithm. We then propose to fine-tune the language model to minimize backward KL divergence to the BoN distribution. Our approach is analogous to mean-field variational inference and, thus, we term it variational BoN (vBoN). To the extent this fine-tuning is successful and we end up with a good approximation, we have reduced the inference cost by a factor of N. Our experiments on controlled generation and summarization tasks show that BoN is the most effective alignment method, and our variational approximation to BoN achieves the closest performance to BoN and surpasses models fine-tuned using the standard KL-constrained RL objective. In the controlled generation task, vBoN appears more frequently on the Pareto frontier of reward and KL divergence compared to other alignment methods. In the summarization task, vBoN achieves high reward values across various sampling temperatures.

Masked diffusion models (MDMs) have shown promise in language modeling, yet their scalability and effectiveness in core language tasks, such as text generation and language understanding, remain underexplored. This paper establishes the first scaling law for MDMs, demonstrating a scaling rate comparable to autoregressive models (ARMs) and a relatively small compute gap. Motivated by their scalability, we train a family of MDMs with up to 1.1 billion (B) parameters to systematically evaluate their performance against ARMs of comparable or larger sizes. Fully leveraging the probabilistic formulation of MDMs, we propose a simple yet effective unsupervised classifier-free guidance that effectively exploits large-scale unpaired data, boosting performance for conditional inference. In language understanding, the 1.1B MDM outperforms the 1.1B TinyLlama model trained on the same data across four of eight zero-shot benchmarks. Notably, it achieves competitive math reasoning ability with the 7B Llama-2 model on the GSM8K dataset. In text generation, MDMs with 16 times more pre-training time offer a flexible trade-off against ARMs with the accelerated sampling technique KV-Cache: MDMs match ARMs in performance while being 1.4 times faster during sampling.Moreover, MDMs address challenging tasks for ARMs by effectively handling bidirectional reasoning and adapting to temporal shifts in data. Notably, a 1.1B MDM breaks the reverse curse encountered by much larger ARMs with significantly more data and computation, such as 13B Llama-2 and 175B GPT-3. Our code is available at https://github.com/ML-GSAI/SMDM.

State-of-the-art LLMs are powered by scaling -- scaling model size, training tokens, and cluster size. It is economically infeasible to extensively tune hyperparameters for the largest runs. Instead, approximately optimal hyperparameters must be inferred or transferred from smaller experiments. Hyperparameter transfer across model sizes has been studied in muP. However, hyperparameter transfer across training tokens -- or token horizon -- has not been studied yet. To remedy this we conduct a large-scale empirical study on how optimal learning rate (LR) depends on the token horizon in LLM training. We first demonstrate that the optimal LR changes significantly with token horizon -- longer training necessitates smaller LR. Secondly, we demonstrate that the optimal LR follows a scaling law and that the optimal LR for longer horizons can be accurately estimated from shorter horizons via such scaling laws. We also provide a rule-of-thumb for transferring LR across token horizons with zero overhead over current practices. Lastly, we provide evidence that LLama-1 used too high LR, and thus argue that hyperparameter transfer across data size is an overlooked component of LLM training.

Large Language Models (LLMs) have greatly pushed forward advancements in natural language processing, yet their high memory and computational demands hinder practical deployment. Binarization, as an effective compression technique, can shrink model weights to just 1 bit, significantly reducing the high demands on computation and memory. However, current binarization methods struggle to narrow the distribution gap between binarized and full-precision weights, while also overlooking the column deviation in LLM weight distribution. To tackle these issues, we propose ARB-LLM, a novel 1-bit post-training quantization (PTQ) technique tailored for LLMs. To narrow the distribution shift between binarized and full-precision weights, we first design an alternating refined binarization (ARB) algorithm to progressively update the binarization parameters, which significantly reduces the quantization error. Moreover, considering the pivot role of calibration data and the column deviation in LLM weights, we further extend ARB to ARB-X and ARB-RC. In addition, we refine the weight partition strategy with column-group bitmap (CGB), which further enhance performance. Equipping ARB-X and ARB-RC with CGB, we obtain ARB-LLM$_{\text{X}}$ and ARB-LLM$ _{\text{RC}} $ respectively, which significantly outperform state-of-the-art (SOTA) binarization methods for LLMs.As a binary PTQ method, our ARB-LLM$ _{\text{RC}} $ is the first to surpass FP16 models of the same size. Code: https://github.com/ZHITENGLI/ARB-LLM.

We present the first comprehensive finite-time global convergence analysis of policy gradient for infinite horizon average reward Markov decision processes (MDPs). Specifically, we focus on ergodic tabular MDPs with finite state and action spaces. Our analysis shows that the policy gradient iterates converge to the optimal policy at a sublinear rate of $O(\frac{1}{T})$, where $T$ represents the number of iterations. Performance bounds for discounted reward MDPs cannot be easily extended to average reward MDPs as the bounds grow proportional to the fifth power of the effective horizon. Recent work on such extensions makes a smoothness assumption that has not been verified. Thus, our primary contribution is in providing the first complete proof that the policy gradient algorithm converges globally for average-reward MDPs, without such an assumption. We also obtain the corresponding finite-time performance guarantees. In contrast to the existing discounted reward performance bounds, our performance bounds have an explicit dependence on constants that capture the complexity of the underlying MDP. Motivated by this observation, we reexamine and improve the existing performance bounds for discounted reward MDPs. We also present simulations that empirically validate the result.

High-quality benchmarks are the foundation for embodied AI research, enabling significant advancements in long-horizon navigation, manipulation and rearrangement tasks. However, as frontier tasks in robotics get more advanced, they require faster simulation speed, more intricate test environments, and larger demonstration datasets. To this end, we present MS-HAB, a holistic benchmark for low-level manipulation and in-home object rearrangement. First, we provide a GPU-accelerated implementation of the Home Assistant Benchmark (HAB). We support realistic low-level control and achieve over 3x the speed of prior magical grasp implementations at a fraction of the GPU memory usage. Second, we train extensive reinforcement learning (RL) and imitation learning (IL) baselines for future work to compare against. Finally, we develop a rule-based trajectory filtering system to sample specific demonstrations from our RL policies which match predefined criteria for robot behavior and safety. Combining demonstration filtering with our fast environments enables efficient, controlled data generation at scale.

Although reward models have been successful in improving multimodal large language models, the reward models themselves remain brutal and contain minimal information. Notably, existing reward models only mimic human annotations by assigning only one feedback to any text, no matter how long the text is. In the realm of multimodal language models, where models are required to process both images and texts, a naive reward model may learn implicit biases toward texts and become less grounded in images. In this paper, we propose a Token-Level Detective Reward Model (TLDR) to provide fine-grained annotations to each text token. We first introduce a perturbation-based method to generate synthetic hard negatives and their token-level labels to train TLDR models. Then we show the rich usefulness of TLDR models both in assisting off-the-shelf models to self-correct their generations, and in serving as a hallucination evaluation tool. We show that TLDR automatically trains a token-level likelihood optimization, and can improve the base model's performance significantly. Finally, we show that TLDR models can significantly speed up human annotation by 3 times to acquire a broader range of high-quality vision language data.

Despite significant advancements in large language models (LLMs), the rapid and frequent integration of small-scale experiences, such as interactions with sur- rounding objects, remains a substantial challenge. Two critical factors in assimilating these experiences are (1) Efficacy: the ability to accurately remember recent events; (2) Retention: the capacity to recall long-past experiences. Current methods either embed experiences within model parameters using continual learning, model editing, or knowledge distillation techniques, which often struggle with rapid updates and complex interactions, or rely on external storage to achieve long-term retention, thereby increasing storage requirements. In this paper, we propose SELF-PARAM (Self-Updatable Large Language Models with Parameter Integration). SELF-PARAM requires no extra parameters while ensuring near-optimal efficacy and long-term retention. Our method employs a training objective that minimizes the Kullback-Leibler (KL) divergence between the predictions of an original model (with access to contextual information) and a target model (without such access). By generating diverse question-answer pairs related to the knowledge and minimizing the KL divergence across this dataset, we update the target model to internalize the knowledge seamlessly within its parameters. Evaluations on question-answering and conversational recommendation tasks demonstrate that SELF-PARAM significantly outperforms existing methods, even when accounting for non-zero storage requirements. This advancement paves the way for more efficient and scalable integration of experiences in large language models by embedding knowledge directly into model parameters.

Go-Explore is a powerful family of algorithms designed to solve hard-exploration problems built on the principle of archiving discovered states, and iteratively returning to and exploring from the most promising states. This approach has led to superhuman performance across a wide variety of challenging problems including Atari games and robotic control, but requires manually designing heuristics to guide exploration (i.e., determine which states to save and explore from, and what actions to consider next), which is time-consuming and infeasible in general. To resolve this, we propose Intelligent Go-Explore (IGE) which greatly extends the scope of the original Go-Explore by replacing these handcrafted heuristics with the intelligence and internalized human notions of interestingness captured by giant pretrained foundation models (FMs). This provides IGE with a human-like ability to instinctively identify how interesting or promising any new state is (e.g., discovering new objects, locations, or behaviors), even in complex environments where heuristics are hard to define. Moreover, IGE offers the exciting opportunity to recognize and capitalize on serendipitous discoveries---states encountered during exploration that are valuable in terms of exploration, yet where what makes them interesting was not anticipated by the human user. We evaluate our algorithm on a diverse range of language and vision-based tasks that require search and exploration. Across these tasks, IGE strongly exceeds classic reinforcement learning and graph search baselines, and also succeeds where prior state-of-the-art FM agents like Reflexion completely fail. Overall, Intelligent Go-Explore combines the tremendous strengths of FMs and the powerful Go-Explore algorithm, opening up a new frontier of research into creating more generally capable agents with impressive exploration capabilities. All our code is open-sourced at: https://github.com/conglu1997/intelligent-go-explore.

In this work, we introduce a novel evaluation paradigm for Large Language Models(LLMs) that compels them to transition from a traditional question-answering role,akin to a student, to a solution-scoring role, akin to a teacher. This paradigm, focusing on "reasoning about reasoning," termed meta-reasoning, shifts the emphasisfrom result-oriented assessments, which often neglect the reasoning process, to amore comprehensive evaluation that effectively distinguishes between the cognitivecapabilities of different models. Our meta-reasoning process mirrors "system-2"slow thinking, requiring careful examination of assumptions, conditions, calculations, and logic to identify mistakes. This paradigm enables one to transformexisted saturated, non-differentiating benchmarks that might be leaked in data pretraining stage to evaluation tools that are both challenging and robust against datacontamination. To prove our point, we applied our paradigm to GSM8K dataset anddeveloped the MR-GSM8K benchmark. Our extensive analysis includes severalstate-of-the-art models from both open-source and commercial domains, uncovering fundamental deficiencies in their training and evaluation methodologies.Specifically, we found the OpenAI o1 models which possess characteristics of"system-2" thinking excel the other SOTA models by more than 20 absolute pointsin our benchmark, supporting our deficiency hypothesis.

Large Vision Language Models (LVLMs) have demonstrated remarkable abilities in understanding and reasoning about both visual and textual information. However, existing evaluation methods for LVLMs, primarily based on benchmarks like Visual Question Answering and image captioning, often fail to capture the full scope of LVLMs' capabilities. These benchmarks are limited by issues such as inadequate assessment of detailed visual perception, data contamination, and a lack of focus on multi-turn reasoning. To address these challenges, we propose LVLM-Playground, a game-based evaluation framework designed to provide a comprehensive assessment of LVLMs' cognitive and reasoning skills in structured environments. LVLM-Playground uses a set of games to evaluate LVLMs on four core tasks: Perceiving, Question Answering, Rule Following, and End-to-End Playing, with each target task designed to assess specific abilities, including visual perception, reasoning, decision-making, etc. Based on this framework, we conduct extensive experiments that explore the limitations of current LVLMs, such as handling long structured outputs and perceiving detailed and dense elements. Code and data are publicly available at https://github.com/xinke-wang/LVLM-Playground.

In this work, we introduce ChatQA 2, an Llama 3.0-based model with a 128Kcontext window, designed to bridge the gap between open-source LLMs andleading proprietary models (e.g., GPT-4-Turbo-2024-04-09) in long context un-derstanding and retrieval-augmented generation (RAG) capabilities. These twocapabilities are complementary to each other and essential for LLMs to processlarge volumes of information that cannot fit into a single prompt. We presenta detailed continued training recipe to extend the context window of Llama3-70B-base from 8K to 128K tokens, along with a three-stage instruction tun-ing process to enhance the model’s instruction-following, RAG performance,and long-context understanding capabilities. Our results demonstrate that theLlama3-ChatQA-2-70B model outperforms most existing state-of-the-art models,including GPT-4-Turbo-2024-04-09, Qwen2-72B-Instruct, and Llama3.1-70B-Instruct, on ultra-long tasks beyond 100K tokens, as well as on the RAG benchmarkusing only a 4K context window, showing the strong long context capability acrossvarying sequence lengths. We further provide extensive comparisons betweendirect long-context and RAG solutions using the same state-of-the-art long-contextLLMs. Interestingly, we find that the performance of strong long-context LLMsusing RAG improves when retrieving a larger number of chunks. With a large setof top-k chunks, RAG consistently outperforms direct long-context solution usingthe same state-of-the-art long-context models (e.g., Llama3-ChatQA-2-70B andQwen2-72B-Instruct) on both 32K and 128K benchmarks. We open-source themodel weights, training data, and the evaluation setup for the for the community:https://chatqa2-project.github.io/

The Mixture of Experts (MoE) architecture has emerged as a promising solution to reduce computational overhead by selectively activating subsets of model parameters.The effectiveness of MoE models depends primarily on their routing mechanisms, with the widely adopted Top-K routing scheme used for activating experts.However, the Top-K scheme has notable limitations,including unnecessary activations and underutilization of experts.In this work, rather than modifying the routing mechanism as done in previous studies,we propose the Ternary Choice MoE (TC-MoE),a novel approach that expands the expert space by applying the ternary set {-1, 0, 1} to each expert.This expansion allows more efficient and effective expert activations without incurring significant computational costs.Additionally, given the unique characteristics of the expanded expert space,we introduce a new load balance loss and reward loss to ensure workload balance and achieve a flexible trade-off between effectiveness and efficiency.Extensive experiments demonstrate that TC-MoE achieves an average improvement of over 1.1% compared with traditional approaches,while reducing the average number of activated experts by up to 9%.These results confirm that TC-MoE effectively addresses the inefficiencies of conventional routing schemes,offering a more efficient and scalable solution for MoE-based large language models.Code and models are available at https://github.com/stiger1000/TC-MoE.

Post-training quantization (PTQ) has played a pivotal role in compressing large language models (LLMs) at ultra-low costs. Although current PTQ methods have achieved promising results by addressing outliers and employing layer- or block-wise loss optimization techniques, they still suffer from significant performance degradation at ultra-low bits precision. To dissect this issue, we conducted an in-depth analysis of quantization errors specific to LLMs and surprisingly discovered that, unlike traditional sources of quantization errors, the growing number of model parameters, combined with the reduction in quantization bits, intensifies inter-layer and intra-layer dependencies, which severely impact quantization accuracy. This finding highlights a critical challenge in quantizing LLMs. To address this, we propose CBQ, a cross-block reconstruction-based PTQ method for LLMs. CBQ leverages a cross-block dependency to establish long-range dependencies across multiple blocks and integrates an adaptive LoRA-Rounding technique to manage intra-layer dependencies. To further enhance performance, CBQ incorporates a coarse-to-fine pre-processing mechanism for processing weights and activations. Extensive experiments show that CBQ achieves superior low-bit quantization (W4A4, W4A8, W2A16) and outperforms existing state-of-the-art methods across various LLMs and datasets. Notably, CBQ only takes 4.3 hours to quantize a weight-only quantization of a 4-bit LLAMA1-65B model, achieving a commendable trade off between performance and efficiency.

Large language models (LLMs) have shown significant multilingual capabilities. However, the mechanisms underlying the development of these capabilities during pre-training are not well understood. In this paper, we use code LLMs as an experimental platform to explore the evolution of multilingual capabilities in LLMs during the pre-training process. Based on our observations, we propose the Babel Tower Hypothesis, which describes the entire process of LLMs acquiring new language capabilities. During the learning process, multiple languages initially share a single knowledge system dominated by the primary language and gradually develop language-specific knowledge systems. We then validate the above hypothesis by tracking the internal states of the LLM using specific methods. Experimental results show that the internal state changes of the LLM are consistent with our Babel Tower Hypothesis. Building on these insights, we propose a novel method to construct an optimized pre-training corpus for multilingual code LLMs, which significantly outperforms LLMs trained on the original corpus. The proposed Babel Tower Hypothesis provides new insights into designing pre-training data distributions to achieve optimal multilingual capabilities in LLMs.

Machine unlearning is a promising approach to mitigate undesirable memorization of training data in ML models. However, in this work we show that existing approaches for unlearning in LLMs are surprisingly susceptible to a simple set of benign relearning attacks. With access to only a small and potentially loosely related set of data, we find that we can “jog” the memory of unlearned models to reverse the effects of unlearning. For example, we show that relearning on public medical articles can lead an unlearned LLM to output harmful knowledge about bioweapons, and relearning general wiki information about the book series Harry Potter can force the model to output verbatim memorized text. We formalize this unlearning-relearning pipeline, explore the attack across three popular unlearning benchmarks, and discuss future directions and guidelines that result from our study. Our work indicates that current approximate unlearning methods simply suppress the model outputs and fail to robustly forget target knowledge in the LLMs.

Recent advancements in Large Language Models (LLMs) have revolutionized motion generation models in embodied applications such as autonomous driving and robotic manipulation. While LLM-type auto-regressive motion generation models benefit from training scalability, there remains a discrepancy between their token prediction objectives and human preferences. As a result, models pre-trained solely with token-prediction objectives often generate behaviors that deviate from what humans would prefer, making post-training preference alignment crucial for producing human-preferred motions. Unfortunately, post-training alignment requires extensive preference rankings of motions generated by the pre-trained model, which are costly and time-consuming to annotate, especially in multi-agent motion generation settings. Recently, there has been growing interest in leveraging expert demonstrations previously used during pre-training to scalably generate preference data for post-training alignment. However, these methods often adopt an adversarial assumption, treating all pre-trained model-generated samples as unpreferred examples and relying solely on pre-training expert demonstrations to construct preferred examples. This adversarial approach overlooks the valuable signal provided by preference rankings among the model's own generations, ultimately reducing alignment effectiveness and potentially leading to misaligned behaviors. In this work, instead of treating all generated samples as equally bad, we propose a principled approach that leverages implicit preferences encoded in pre-training expert demonstrations to construct preference rankings among the pre-trained model's generations, offering more nuanced preference alignment guidance with zero human cost. We apply our approach to large-scale traffic simulation (more than 100 agents) and demonstrate its effectiveness in improving the realism of pre-trained model's generated behaviors, making a lightweight 1M motion generation model comparable to state-of-the-art large imitation-based models by relying solely on implicit feedback from pre-training demonstrations, without requiring additional post-training human preference annotations or incurring high computational costs. Furthermore, we provide an in-depth analysis of preference data scaling laws and their effects on over-optimization, offering valuable insights for future studies.

Large language models (LLMs) have exhibited their problem-solving abilities in mathematical reasoning. Solving realistic optimization (OPT) problems in application scenarios requires advanced and applied mathematics ability. However, current OPT benchmarks that merely solve linear programming are far from complex realistic situations. In this work, we propose OptiBench, a benchmark for End-to-end optimization problem-solving with human-readable inputs and outputs. OptiBench contains rich optimization problems, including linear and nonlinear programming with or without tabular data, which can comprehensively evaluate LLMs' solving ability. In our benchmark, LLMs are required to call a code solver to provide precise numerical answers.Furthermore, to alleviate the data scarcity for optimization problems, and to bridge the gap between open-source LLMs on a small scale (e.g., Llama-3-8b) and closed-source LLMs (e.g., GPT-4), we further propose a data synthesis method namely ReSocratic. Unlike general data synthesis methods that proceed from questions to answers, \ReSocratic first incrementally synthesizes formatted optimization demonstration with mathematical formulations step by step and then back-translates the generated demonstrations into questions. Based on this, we synthesize the ReSocratic-29k dataset. We further conduct supervised fine-tuning with ReSocratic-29k on multiple open-source models. Experimental results show that ReSocratic-29k significantly improves the performance of open-source models.

Prompt Tuning (PT) enables the adaptation of Pre-trained Large Language Models (PLMs) to downstream tasks by optimizing a small amount of soft virtual tokens, which are prepended to the input token embeddings. Recently, Decomposed Prompt Tuning (DePT) has demonstrated superior adaptation capabilities by decomposing the soft prompt into a shorter soft prompt and a pair of low-rank matrices. The product of the pair of low-rank matrices is added to the input token embeddings to offset them. Additionally, DePT achieves faster inference compared to PT due to the shorter soft prompt. However, in this paper, we find that the position-based token embedding offsets of DePT restricts its ability to generalize across diverse model inputs, and that the shared embedding offsets across many token embeddings result in sub-optimization. To tackle these issues, we introduce \textbf{A}daptive \textbf{De}composed \textbf{P}rompt \textbf{T}uning (ADePT), which is composed of a short soft prompt and a shallow token-shared feed-forward neural network. ADePT utilizes the token-shared feed-forward neural network to learn the embedding offsets for each token, enabling adaptive embedding offsets that vary according to the model input and better optimization of token embedding offsets. This enables ADePT to achieve superior adaptation performance without requiring more inference time or additional trainable parameters compared to vanilla PT and its variants. In comprehensive experiments across 23 natural language processing tasks and 4 typical PLMs of different scales, ADePT consistently surpasses the leading parameter-efficient fine-tuning methods, and even outperforms the full fine-tuning in certain scenarios. We also provide a theoretical analysis towards ADePT. Code is available at https://github.com/HungerPWAY/ADePT.

Catastrophic forgetting (CF) poses a significant challenge in machine learning, where a model forgets previously learned information upon learning new tasks. Despite the advanced capabilities of Large Language Models (LLMs), they continue to face challenges with CF during continual learning. The majority of existing research focuses on analyzing forgetting patterns through a singular training sequence, thereby overlooking the intricate effects that diverse tasks have on model behavior.Our study explores CF across various settings, discovering that model forgetting is influenced by both the specific training tasks and the models themselves. To this end, we interpret forgetting by examining the function vector (FV), a compact representation of functions in LLMs, offering a model-dependent indicator for the occurrence of CF. Through theoretical and empirical analyses, we demonstrated that CF in LLMs primarily stems from biases in function activation rather than the overwriting of task processing functions.Leveraging these insights, we propose a novel function vector guided training methodology, incorporating a regularization technique to stabilize the FV and mitigate forgetting. Empirical tests on four benchmarks confirm the effectiveness of our proposed training method, substantiating our theoretical framework concerning CF and model function dynamics.

Large Language Models (LLMs) have achieved remarkable breakthroughs. However, the huge number of parameters in LLMs require significant amount of memory storage in inference, which prevents their practical deployment in many applications. To reduce memory storage of LLMs, singular value decomposition (SVD) provides a promising solution to approximate weight matrices for compressing LLMs. In this paper, we take a step further to explore parameter sharing across different layers with SVD to achieve more effective compression for LLMs. Specifically, weight matrices in different layers are decomposed and represented with a linear combination of a set of shared basis vectors and unique coefficients. The types of weight matrices and the layer selection for basis sharing are examined when compressing LLMs to maintain the performance. Comprehensive experiments demonstrate that Basis-Sharing outperforms state-of-the-art SVD-based compression approaches, especially at large compression ratios.

Large language models (LLMs) achieve state-of-the-art performance on multiple language tasks, yet their safety guardrails can be circumvented, leading to harmful generations. In light of this, recent research on safety mechanisms has emerged, revealing that when safety representations or component are suppressed, the safety capability of LLMs are compromised. However, existing research tends to overlook the safety impact of multi-head attention mechanisms, despite their crucial role in various model functionalities. Hence, in this paper, we aim to explore the connection between standard attention mechanisms and safety capability to fill this gap in the safety-related mechanistic interpretability. We propose an novel metric which tailored for multi-head attention, the Safety Head ImPortant Score (Ships), to assess the individual heads' contributions to model safety. Base on this, we generalize Ships to the dataset level and further introduce the Safety Attention Head AttRibution Algorithm (Sahara) to attribute the critical safety attention heads inside the model. Our findings show that special attention head has a significant impact on safety. Ablating a single safety head allows aligned model (e.g., Llama-2-7b-chat) to respond to **16$\times\uparrow$** more harmful queries, while only modifying **0.006\%** $\downarrow$ of the parameters, in contrast to the $\sim$ **5\%** modification required in previous studies. More importantly, we demonstrate that attention heads primarily function as feature extractors for safety and models fine-tuned from the same base model exhibit overlapping safety heads through comprehensive experiments. Together, our attribution approach and findings provide a novel perspective for unpacking the black box of safety mechanisms in large models.

We study a fundamental problem in the evaluation of large language models that we call training on the test task. Unlike wrongful practices like training on the test data, leakage, or data contamination, training on the test task is not a malpractice. Rather, the term describes a growing set of techniques to include task-relevant data in the pretraining stage of a language model. We demonstrate that training on the test task confounds both relative model evaluations and claims about emergent capabilities. We argue that the seeming superiority of one model family over another may be explained by a different degree of training on the test task. To this end, we propose an effective method to adjust for the effect of training on the test task on benchmark evaluations. Put simply, to fine-tune each model under comparison on the same task-relevant data before evaluation. Lastly, we show that instances of emergent behavior disappear gradually as models train on the test task. Our work promotes a new perspective on the evaluation of large language models with broad implications for benchmarking and the study of emergent capabilities.

Given a collection of neural networks, can we determine which are parent models and which are child models fine-tuned from the parents?In this work, we strive to answer this questionvia introducing a new task termed as neural phylogeny detection, aimed at identifying the existence and direction of the fine-tuning relationship. Specifically, neural phylogeny detection attempts to identify all parent-child model pairs and determine, within each pair, which model is the parent and which is the child.We present two approaches for neural phylogeny detection: a learning-free method and a learning-based method. First, we propose a metric that leverages the distance from network parameters to a fake initialization to infer fine-tuning directions. By integrating this metric with traditional clustering algorithms, we propose a series of efficient, learning-free neural phylogeny detection methods. Second, we introduce a transformer-based neural phylogeny detector, which significantly enhances detection accuracy through a learning-based manner. Extensive experiments, ranging from shallow fully-connected networks to open-sourced Stable Diffusion and LLaMA models, progressively validate the effectiveness of both methods. The results demonstrate the reliability of both the learning-free and the learning-based approaches across various learning tasks and network architectures, as well as their ability to detect cross-generational phylogeny between ancestor models and their fine-tuned descendants.

The performance differential of large language models (LLM) between languages hinders their effective deployment in many regions, inhibiting the potential economic and societal value of generative AI tools in many communities. However, the development of functional LLMs in many languages (i.e., multilingual LLMs) is bottlenecked by the lack of high-quality evaluation resources in languages other than English. Moreover, current practices in multilingual benchmark construction often translate English resources, ignoring the regional and cultural knowledge of the environments in which multilingual systems would be used. In this work, we construct an evaluation suite of 197,243 QA pairs from local exam sources to measure the capabilities of multilingual LLMs in a variety of regional contexts.Our novel resource, INCLUDE, is a comprehensive knowledge- and reasoning-centric benchmark across 44 written languages that evaluates multilingual LLMs for performance in the actual language environments where they would be deployed.

Large Language Models (LLMs) generating unsafe responses to toxic prompts is a significant issue in their applications. While various efforts aim to address this safety concern, previous approaches often demand substantial human data collection or rely on the less dependable option of using another LLM to generate corrective data. In this paper, we aim to take this problem and overcome limitations of requiring significant high-quality human data. Our method requires only a small set of unsafe responses to toxic prompts, easily obtained from the unsafe LLM itself. By employing a semantic cost combined with a negative Earth Mover Distance (EMD) loss, we guide the LLM away from generating unsafe responses. Additionally, we propose a novel lower bound for EMD loss, enabling more efficient optimization. Our results demonstrate superior performance and data efficiency compared to baselines, and we further examine the nuanced effects of over-alignment and potential degradation of language capabilities when using contrastive data.

The training and fine-tuning of large language models (LLMs) often involve diverse textual data from multiple sources, which poses challenges due to conflicting gradient directions, hindering optimization and specialization. These challenges can undermine model generalization across tasks, resulting in reduced downstream performance. Recent research suggests that fine-tuning LLMs on carefully selected, task-specific subsets of data can match or even surpass the performance of using the entire dataset. Building on these insights, we propose the Ensembles of Low-Rank Expert Adapters (ELREA) framework to improve the model's capability to handle diverse tasks. ELREA clusters the training instructions based on their gradient directions, representing different areas of expertise and thereby reducing conflicts during optimization. Expert adapters are then trained on these clusters, utilizing the low-rank adaptation (LoRA) technique to ensure training efficiency and model scalability. During inference, ELREA combines predictions from the most relevant expert adapters based on the input data's gradient similarity to the training clusters, ensuring optimal adapter selection for each task. Experiments show that our method outperforms baseline LoRA adapters trained on the full dataset and other ensemble approaches with similar training and inference complexity across a range of domain-specific tasks.

To build effective therapeutics, biologists iteratively mutate antibody sequences to improve binding and stability. Proposed mutations can be informed by previous measurements or by learning from large antibody databases to predict only typical antibodies. Unfortunately, the space of typical antibodies is enormous to search, and experiments often fail to find suitable antibodies on a budget. We introduce Clone-informed Bayesian Optimization (CloneBO), a Bayesian optimization procedure that efficiently optimizes antibodies in the lab by teaching a generative model how our immune system optimizes antibodies. Our immune system makes antibodies by iteratively evolving specific portions of their sequences to bind their target strongly and stably, resulting in a set of related, evolving sequences known as a clonal family. We train a large language model, CloneLM, on hundreds of thousands of clonal families and use it to design sequences with mutations that are most likely to optimize an antibody within the human immune system. We propose to guide our designs to fit previous measurements with a twisted sequential Monte Carlo procedure. We show that CloneBO optimizes antibodies substantially more efficiently than previous methods in realistic in silico experiments and designs stronger and more stable binders in in vitro wet lab experiments.

Heterogeneous multi-robot systems (HMRS) have emerged as a powerful ap-proach for tackling complex tasks that single robots cannot manage alone. Currentlarge-language-model-based multi-agent systems (LLM-based MAS) have shownsuccess in areas like software development and operating systems, but applyingthese systems to robot control presents unique challenges. In particular, the ca-pabilities of each agent in a multi-robot system are inherently tied to the physicalcomposition of the robots, rather than predefined roles. To address this issue,we introduce a novel multi-agent framework designed to enable effective collab-oration among heterogeneous robots with varying embodiments and capabilities,along with a new benchmark named Habitat-MAS. One of our key designs isRobot Resume: Instead of adopting human-designed role play, we propose a self-prompted approach, where agents comprehend robot URDF files and call robotkinematics tools to generate descriptions of their physics capabilities to guidetheir behavior in task planning and action execution. The Habitat-MAS bench-mark is designed to assess how a multi-agent framework handles tasks that requireembodiment-aware reasoning, which includes 1) manipulation, 2) perception, 3)navigation, and 4) comprehensive multi-floor object rearrangement. The experi-mental results indicate that the robot’s resume and the hierarchical design of ourmulti-agent system are essential for the effective operation of the heterogeneousmulti-robot system within this intricate problem context.

Recent studies have combined Mixture of Experts (MoE) and Parameter-Efficient Fine-tuning (PEFT) to fine-tune large language models (LLMs), holding excellent performance in multi-task scenarios while remaining resource-efficient. However, existing MoE approaches still exhibit the following limitations: (1) Current methods fail to consider that different LLM layers capture features at varying levels of granularity, leading to suboptimal performance. (2) Task-level routing methods lack generalizability to unseen tasks. (3) The uncertainty introduced by load imbalance loss undermines the effective specialization of the experts. To address these challenges, we propose HMoRA, a Hierarchical fine-tuning method that combines MoE and LoRA, employing hybrid routing that integrates token-level and task-level routing in a hierarchical manner. This hierarchical hybrid routing allows the model to more efficiently capture both fine-grained token information and broader task contexts. To improve the certainty of expert selection, a novel routing auxiliary loss is introduced. This auxiliary function also enhances the task router's ability to differentiate tasks and its generalization to unseen tasks. Additionally, several optional lightweight designs have been proposed to significantly reduce both the number of trainable parameters and computational costs. Experimental results demonstrate that HMoRA outperforms full fine-tuning across multiple NLP benchmarks, while fine-tuning only 3.9\% of the parameters. The code is available on: https://github.com/LiaoMengqi/HMoRA.

Recent advancements in large language models have significantly improved their context windows, yet challenges in effective long-term memory management remain. We introduce MemTree, an algorithm that leverages a dynamic, tree-structured memory representation to optimize the organization, retrieval, and integration of information, akin to human cognitive schemas. MemTree organizes memory hierarchically, with each node encapsulating aggregated textual content, corresponding semantic embeddings, and varying abstraction levels across the tree's depths. Our algorithm dynamically adapts this memory structure by computing and comparing semantic embeddings of new and existing information to enrich the model’s context-awareness. This approach allows MemTree to handle complex reasoning and extended interactions more effectively than traditional memory augmentation methods, which often rely on flat lookup tables. Evaluations on benchmarks for multi-turn dialogue understanding and document question answering show that MemTree significantly enhances performance in scenarios that demand structured memory management.

Retrieval-augmented generation (RAG) empowers large language models (LLMs) to utilize external knowledge sources. The increasing capacity of LLMs to process longer input sequences opens up avenues for providing more retrieved information, to potentially enhance the quality of generated outputs. From a long-context LLM perspective, it assumes that a larger retrieval set would contain more relevant information (higher recall), that might result in improved performance. However, our empirical findings demonstrate that for many long-context LLMs, the quality of generated output initially improves first, but then subsequently declines as the number of retrieved passages increases. This paper investigates this phenomenon, identifying the detrimental impact of retrieved "hard negatives" as a key contributor. To mitigate this and enhance the robustness of long-context LLM-based RAG, we propose both training-free and training-based approaches. We first showcase the effectiveness of retrieval reordering as a simple yet powerful training-free optimization. Furthermore, we explore training-based methods, specifically RAG-specific implicit LLM fine-tuning and RAG-oriented fine-tuning with intermediate reasoning, demonstrating their capacity for substantial performance gains. Finally, we conduct a systematic analysis of design choices for these training-based methods, including data distribution, retriever selection, and training context length.

Recent advances in large language and vision-language models have enabled zero-shot inference, allowing models to solve new tasks without task-specific training. Various adaptation techniques such as prompt engineering, In-Context Learning (ICL), and supervised fine-tuning can further enhance the model’s performance on a downstream task, but they require substantial manual effort to construct effective prompts or labeled examples. In this work, we introduce a joint inference framework for fully unsupervised adaptation, eliminating the need for manual prompt engineering and labeled examples. Unlike zero-shot inference, which makes independent predictions, the joint inference makes predictions simultaneously for all inputs in a given task. Since direct joint inference involves computationally expensive optimization, we develop efficient approximation techniques, leading to two unsupervised adaptation methods: unsupervised fine-tuning and unsupervised ICL. We demonstrate the effectiveness of our methods across diverse tasks and models, including language-only Llama-3.1 on natural language processing tasks, reasoning-oriented Qwen2.5-Math on grade school math problems, vision-language OpenFlamingo on vision tasks, and the API-only access GPT-4o model on massive multi-discipline tasks. Our experiments demonstrate substantial improvements over the standard zero-shot approach, including 39% absolute improvement on the challenging GSM8K math reasoning dataset. Remarkably, despite being fully unsupervised, our framework often performs on par with supervised approaches that rely on ground truth labels.

We introduce SMALLTALK LM, an innovative method for training a mixture of language models in an almost asynchronous manner. Eachmodel of the mixture specializes in distinct parts of the data distribution, without the need of high-bandwidth communication between the nodes training each model. At inference, a lightweight router directs a given sequence to a single expert, according to a short prefix. This inference scheme naturally uses a fraction of the parameters from the overall mixture model. Unlike prior works on asynchronous LLM training, our routing method does not rely on full corpus clustering or access to metadata, making it more suitable for real-world applications. Our experiments on language modeling demonstrate that SMALLTALK LM achieves significantly lower perplexity than dense model baselines for the same total training FLOPs and an almost identical inference cost. Finally, in our downstream evaluations we outperform the dense baseline on 75% of the tasks.

As LLMs increasingly impact society, their ability to represent diverse perspectives is critical. However, recent studies reveal that alignment algorithms such as RLHF and DPO significantly reduce the diversity of LLM outputs. Not only do aligned LLMs generate text with repetitive structure and word choice, they also approach problems in more uniform ways, and their responses reflect a narrower range of societal perspectives. We attribute this problem to the KL divergence regularizer employed in preference learning algorithms. This causes the model to overweight majority opinions and sacrifice diversity in exchange for optimal reward. To address this, we propose Soft Preference Learning, which decouples the entropy and cross-entropy terms in the KL penalty — allowing for fine-grained control over LLM generation diversity. From a capabilities perspective, LLMs trained using Soft Preference Learning attain higher accuracy on difficult repeated sampling tasks and produce outputs with greater semantic and lexical diversity. From an alignment perspective, they are capable of representing a wider range of societal viewpoints and display improved logit calibration. Notably, Soft Preference Learning resembles, but is a Pareto improvement over, standard temperature scaling.

We introduce Visual Caption Restoration (VCR), a novel vision-language task that challenges models to accurately restore partially obscured texts using pixel-level hints within images through complex reasoning. This task stems from the observation that text embedded in images intrinsically differs from common visual elements and text due to the need to align the modalities of vision, text, and text embedded in images. While many works incorporate text into images for visual question answering, they mostly rely on OCR or masked language modeling, reducing the task to text-based processing. However, text-based processing becomes ineffective in VCR as accurate text restoration depends on the combined information from provided images, context, and subtle cues from the tiny, exposed areas of masked texts. We develop a pipeline to generate synthetic images for the VCR task using image-caption pairs, with adjustable caption visibility to control the task difficulty. With this pipeline, we construct VCR-WIKI for VCR using Wikipedia images with captions, including 2.11M English and 346K Chinese training entities, plus 5K validation and 5K test entities in both languages, each in easy and hard configurations. We also make a hidden test set, VCR-HIDDEN, to avoid potential overfitting on VCR-WIKI. Our results reveal that current vision-language models significantly lag behind human performance in the VCR task, and merely fine-tuning the models on our dataset does not lead to notable improvements. We release VCR-WIKI and the data construction code to facilitate future research.

The burgeoning capabilities of large language models (LLMs) have underscored the need for alignment to ensure these models act in accordance with human values and intentions. Existing alignment frameworks present constraints either in the form of expensive human effort or high computational costs. This paper explores a promising middle ground, where we employ a weak LLM that is significantly less resource-intensive than top-tier models, yet offers more automation than purely human feedback. We present a systematic study to evaluate and understand weak LLM's ability to generate feedback for alignment. Our empirical findings demonstrate that weak LLMs can provide feedback that rivals or even exceeds that of fully human-annotated data. Our study indicates a minimized impact of model size on feedback efficacy, shedding light on a scalable and sustainable alignment strategy. To deepen our understanding of alignment under weak LLM feedback, we conduct a series of qualitative and quantitative analyses, offering novel insights into the quality discrepancies between human feedback vs. weak LLM feedback. Code is publicly available at https://github.com/deeplearning-wisc/weakllmteacher.

Model editing is an emerging field that focuses on updating the knowledge embedded within large language models (LLMs) without extensive retraining. However, current model editing methods significantly compromise the general abilities of LLMs as the number of edits increases, and this trade-off poses a substantial challenge to the continual learning of LLMs. In this paper, we first theoretically analyze that the factor affecting the general abilities in sequential model editing lies in the condition number of the edited matrix. The condition number of a matrix represents its numerical sensitivity, and therefore can be used to indicate the extent to which the original knowledge associations stored in LLMs are perturbed after editing. Subsequently, statistical findings demonstrate that the value of this factor becomes larger as the number of edits increases, thereby exacerbating the deterioration of general abilities. To this end, a framework termed Perturbation Restraint on Upper bouNd for Editing (PRUNE) is proposed, which applies the condition number restraints in sequential editing. These restraints can lower the upper bound on perturbation to edited models, thus preserving the general abilities.Systematically, we conduct experiments employing three editing methods on three LLMs across four downstream tasks.The results show that PRUNE can preserve general abilities while maintaining the editing performance effectively in sequential model editing. The code are available at https://github.com/mjy1111/PRUNE.

Knowledge distillation (KD) is widely used to train small, high-performing student language models (LMs) using large teacher LMs. While effective in fine-tuning, KD during pre-training faces efficiency, flexibility, and effectiveness issues. Existing methods either incur high computational costs due to online teacher inference, require tokenization matching between teacher and student LMs, or risk losing the difficulty and diversity of the teacher-generated training data.In this work, we propose MiniPLM, a KD framework for pre-training LMs by refining the training data distribution with the teacher LM's knowledge.For efficiency, MiniPLM performs offline teacher inference, allowing KD for multiple student LMs without adding training costs.For flexibility, MiniPLM operates solely on the training corpus, enabling KD across model families.For effectiveness, MiniPLM leverages the differences between large and small LMs to enhance the training data difficulty and diversity, helping student LMs acquire versatile and sophisticated knowledge.Extensive experiments demonstrate that MiniPLM boosts the student LMs' performance on 9 common downstream tasks, improves language modeling capabilities, and reduces pre-training computation. The benefit of MiniPLM extends to larger training scales, evidenced by the scaling curve extrapolation.Further analysis reveals that MiniPLM supports KD across model families and enhances the pre-training data utilization. Our code, data, and models can be found at https://github.com/thu-coai/MiniPLM.

Neural-network-based dynamics models learned from observational data have shown strong predictive capabilities for scene dynamics in robotic manipulation tasks. However, their inherent non-linearity presents significant challenges for effective planning. Current planning methods, often dependent on extensive sampling or local gradient descent, struggle with long-horizon motion planning tasks involving complex contact events.In this paper, we present a GPU-accelerated branch-and-bound (BaB) framework for motion planning in manipulation tasks that require trajectory optimization over neural dynamics models. Our approach employs a specialized branching heuristic to divide the search space into sub-domains and applies a modified bound propagation method, inspired by the state-of-the-art neural network verifier $\alpha,\beta$-CROWN, to efficiently estimate objective bounds within these sub-domains. The branching process guides planning effectively, while the bounding process strategically reduces the search space.Our framework achieves superior planning performance, generating high-quality state-action trajectories and surpassing existing methods in challenging, contact-rich manipulation tasks such as non-prehensile planar pushing with obstacles, object sorting, and rope routing in both simulated and real-world settings. Furthermore, our framework supports various neural network architectures, ranging from simple multilayer perceptrons to advanced graph neural dynamics models, and scales efficiently with different model sizes.

Large Language Models (LLMs) have transformed natural language processing, but face significant challenges in widespread deployment due to their high runtime cost. In this paper, we introduce SeedLM, a novel post-training compression method that uses seeds of a pseudo-random generator to encode and compress model weights. Specifically, for each block of weights, we find a seed that is fed into a Linear Feedback Shift Register (LFSR) during inference to efficiently generate a random matrix. This matrix is then linearly combined with compressed coefficients to reconstruct the weight block. SeedLM reduces memory access and leverages idle compute cycles during inference, effectively speeding up memory-bound tasks by trading compute for fewer memory accesses. Unlike state-of-the-art methods that rely on calibration data, our approach is data-free and generalizes well across diverse tasks. Our experiments with Llama3 70B, which is particularly challenging, show zero-shot accuracy retention at 4- and 3-bit compression to be on par with or better than state-of-the-art methods, while maintaining performance comparable to FP16 baselines. Additionally, FPGA-based tests demonstrate that 4-bit SeedLM, as model size increases, approaches a 4x speed-up over an FP16 Llama 2/3 baseline.

Knowledge editing techniques have emerged as essential tools for updating the factual knowledge of large language models (LLMs) and multimodal models (LMMs), allowing them to correct outdated or inaccurate information without retraining from scratch. However, existing benchmarks for multimodal knowledge editing primarily focus on entity-level knowledge represented as simple triplets, which fail to capture the complexity of real-world multimodal information. To address this issue, we introduce MMKE-Bench, a comprehensive MultiModal Knowledge Editing Benchmark, designed to evaluate the ability of LMMs to edit diverse visual knowledge in real-world scenarios. MMKE-Bench addresses these limitations by incorporating three types of editing tasks: visual entity editing, visual semantic editing, and user-specific editing. Besides, MMKE-Bench uses free-form natural language to represent and edit knowledge, offering a more flexible and effective format. The benchmark consists of 2,940 pieces of knowledge and 8,363 images across 33 broad categories, with evaluation questions automatically generated and human-verified. We assess five state-of-the-art knowledge editing methods on three prominent LMMs, revealing that no method excels across all criteria, and that visual and user-specific edits are particularly challenging. MMKE-Bench sets a new standard for evaluating the robustness of multimodal knowledge editing techniques, driving progress in this rapidly evolving field.

This paper investigates visual analogical reasoning in large multimodal models (LMMs) compared to human adults and children. A “visual analogy” is an abstract rule inferred from one image and applied to another. While benchmarks exist for testing visual reasoning in LMMs, they require advanced skills and omit basic visual analogies that even young children can make. Inspired by developmental psychology, we propose a new benchmark of 4,300 visual transformations of everyday objects to test LMMs on visual analogical reasoning and compare them to children (ages three to five) and to adults. We structure the evaluation into three stages: identifying what changed (e.g., color, number, etc.), how it changed (e.g., added one object), and applying the rule to new scenarios. Our findings show that while GPT-o1, GPT-4V, LLaVA-1.5, and MANTIS identify the “what” effectively, they struggle with quantifying the “how” and extrapolating this rule to new objects. In contrast, children and adults exhibit much stronger analogical reasoning at all three stages. Additionally, the strongest tested model, GPT-o1, performs better in tasks involving simple surface-level visual attributes like color and size, correlating with quicker human adult response times. Conversely, more complex tasks such as number, rotation, and reflection, which necessitate extensive cognitive processing and understanding of extrinsic spatial properties in the physical world, present more significant challenges. Altogether, these findings highlight the limitations of training models on data that primarily consists of 2D images and text.

Large Language Models (LLMs), with their exceptional ability to handle a wide range of tasks, have driven significant advancements in tackling reasoning and planning tasks, wherein decomposing complex problems into executable workflows is a crucial step in this process. Existing workflow evaluation frameworks either focus solely on holistic performance or suffer from limitations such as restricted scenario coverage, simplistic workflow structures, and lax evaluation standards. To this end, we introduce WorfBench, a unified workflow generation benchmark with multi-faceted scenarios and intricate graph workflow structures. Additionally, we present WorfEval, a systemic evaluation protocol utilizing subsequence and subgraph matching algorithms to accurately quantify the LLM agent's workflow generation capabilities. Through comprehensive evaluations across different types of LLMs, we discover distinct gaps between the sequence planning capabilities and graph planning capabilities of LLM agents, with even GPT-4 exhibiting a gap of around 15%. We also train two open-source models and evaluate their generalization abilities on held-out tasks. Furthermore, we observe that the generated workflows can enhance downstream tasks, enabling them to achieve superior performance with less time during inference. Code and dataset are available at https://github.com/zjunlp/WorfBench.

As the context limits of Large Language Models (LLMs) increase, the range ofpossible applications and downstream functions broadens. In many real-worldtasks, decisions depend on details scattered across collections of often disparatedocuments containing mostly irrelevant information. Long-context LLMs appearwell-suited to this form of complex information retrieval and reasoning, which hastraditionally proven costly and time-consuming. However, although the development of longer context models has seen rapid gains in recent years, our understanding of how effectively LLMs use their context has not kept pace. To addressthis, we conduct a set of retrieval experiments designed to evaluate the capabilitiesof 17 leading LLMs, such as their ability to follow threads of information throughthe context window. Strikingly, we find that many models are remarkably thread-safe: capable of simultaneously following multiple threads without significant lossin performance. Still, for many models, we find the effective context limit is significantly shorter than the supported context length, with accuracy decreasing asthe context window grows. Our study also highlights the important point that token counts from different tokenizers should not be directly compared—they oftencorrespond to substantially different numbers of written characters. We releaseour code and long context experimental data.

It has been reported that LLMs can recognize their own writing. As this has potential implications for AI safety, yet is relatively understudied, we investigate the phenomenon, seeking to establish: whether it robustly occurs at the behavioral level, how the observed behavior is achieved, and whether it can be controlled. First, we find that the Llama3-8b–Instruct chat model - but not the base Llama3-8b model - can reliably distinguish its own outputs from those of humans, and present evidence that the chat model is likely using its experience with its own outputs, acquired during post-training, to succeed at the writing recognition task. Second, we identify a vector in the residual stream of the model that is differentially activated when the model makes a correct self-written-text recognition judgment, show that the vector activates in response to information relevant to self-authorship, present evidence that the vector is related to the concept of ``self'' in the model, and demonstrate that the vector is causally related to the model’s ability to perceive and assert self-authorship. Finally, we show that the vector can be used to control both the model’s behavior and its perception, steering the model to claim or disclaim authorship by applying the vector to the model’s output as it generates it, and steering the model to believe or disbelieve it wrote arbitrary texts by applying the vector to them as the model reads them.

Low precision training and inference affect both the quality and cost of language models, but current scaling laws do not account for this. In this work, we devise "precision-aware" scaling laws for both training and inference. We propose that training in lower precision reduces the model's "effective parameter count," allowing us to predict the additional loss incurred from training in low precision and post-train quantization. For inference, we find that the degradation introduced by post-training quantization increases as models are trained on more data, eventually making additional pretraining data actively harmful. For training, our scaling laws allow us to predict the loss of a model with different parts in different precisions, and suggest that training larger models in lower precision can be compute optimal. We unify the scaling laws for post and pretraining quantization to arrive at a single functional form that predicts degradation from training and inference in varied precisions. We fit on over 465 pretraining runs and validate our predictions on model sizes up to 1.7B parameters trained on up to 26B tokens.

Decoder-based large language models (LLMs) have proven highly versatile, with remarkable successes even on problems ostensibly removed from traditional language generation. One such example is solving regression problems, where the targets are real numbers rather than textual tokens. A common approach to use LLMs on such problems is to perform fine-tuning based on the cross-entropy loss, and use autoregressive sampling at inference time. Another approach relies on fine-tuning a separate predictive head with a suitable loss such as squared error. While each approach has had success, there has been limited study on principled ways of using decoder LLMs for regression. In this work, we compare different prior works under a unified view, and introduce regression-aware fine-tuning(RAFT), a novel approach based on the Bayes-optimal decision rule. We demonstrate how RAFT improves over established baselines on several benchmarks and model families.

Recently, generalist web agents have demonstrated remarkable potential in autonomously completing a wide range of tasks on real websites, significantly boosting human productivity. However, web tasks, such as booking flights, usually involve users' personally identifiable information (PII), which may be exposed to potential privacy risks if web agents accidentally interact with compromised websites—a scenario that remains largely unexplored in the literature.In this work, we narrow this gap by conducting the first study on the privacy risks of generalist web agents in adversarial environments. First, we present a realistic threat model for attacks on the website, where we consider two adversarial targets: stealing users' specific PII or the entire user request.Then, we propose a novel attack method, termed Environmental Injection Attack (EIA). EIA injects malicious content designed to adapt well to environments where the agents operate and our work instantiates EIA specifically for privacy scenarios in web environments.We collect 177 action steps that involve diverse PII categories on realistic websites from the Mind2Web dataset, and conduct experiments using one of the most capable generalist web agent frameworks to date. The results demonstrate that EIA achieves up to 70\% attack success rate (ASR) in stealing users' specific PII and 16\% ASR in stealing a full user request at an action step. Additionally, by evaluating the detectability and testing defensive system prompts, we indicate that EIA is challenging to detect and mitigate.Notably, attacks that are not well adapted for a webpage can be detected through careful human inspection, leading to our discussion about the trade-off between security and autonomy. However, extra attackers' efforts can make EIA seamlessly adapted, rendering such human supervision ineffective. Thus, we further discuss the implications on defenses at the pre- and post-deployment stages of the websites without relying on human supervision and call for more advanced defense strategies.

Including code in the pre-training data mixture, even for models not specifically designed for code, has become a common practice in LLMs pre-training. While there has been anecdotal consensus among practitioners that code data plays a vital role in general LLMs' performance, there is only limited work analyzing the precise impact of code on non-code tasks. In this work, we systematically investigate the impact of code data on general performance. We ask “what is the impact of code data used in pre-training on a large variety of downstream tasks beyond code generation”. We conduct extensive ablations and evaluate across a broad range of natural language reasoning tasks, world knowledge tasks, code benchmarks, and LLM-as-a-judge win-rates for models with sizes ranging from 470M to 2.8B parameters. Across settings, we find a consistent results that code is a critical building block for generalization far beyond coding tasks and improvements to code quality have an outsized impact across all tasks. In particular, compared to text-only pre-training, the addition of code results in up to relative increase of 8.2% in natural language (NL) reasoning, 4.2% in world knowledge, 6.6% improvement in generative win-rates, and a 12x boost in code performance respectively. Our work suggests investments in code quality and preserving code during pre-training have positive impacts.

Modeling human-like action-to-reaction generation has significant real-world applications, like human-robot interaction and games.Despite recent advancements in single-person motion generation, it is still challenging to well handle action-to-reaction generation, due to the difficulty of directly predicting reaction from action sequence without prompts, and the absence of a unified representation that effectively encodes multi-person motion.To address these challenges, we introduce Think-Then-React (TTR), a large language-model-based framework designed to generate human-like reactions.First, with our fine-grained multimodal training strategy, TTR is capable to unify two processes during inference: a thinking process that explicitly infers action intentions and reasons corresponding reaction description, which serve as semantic prompts, and a reacting process that predicts reactions based on input action and the inferred semantic prompts.Second, to effectively represent multi-person motion in language models, we propose a unified motion tokenizer by decoupling egocentric pose and absolute space features, which effectively represents action and reaction motion with same encoding.Extensive experiments demonstrate that TTR outperforms existing baselines, achieving significant improvements in evaluation metrics, such as reducing FID from 3.988 to 1.942.

Analyzing volumetric data with rotational invariance or equivariance is currently an active research topic. Existing deep-learning approaches utilize either group convolutional networks limited to discrete rotations or steerable convolutional networks with constrained filter structures. This work proposes a novel equivariant neural network architecture that achieves analytical Equivariance to Local Pattern Orientation on the continuous SO(3) group while allowing unconstrained trainable filters - EquiLoPO Network. Our key innovations are a group convolutional operation leveraging irreducible representations as the Fourier basis and a local activation function in the SO(3) space that provides a well-defined mapping from input to output functions, preserving equivariance. By integrating these operations into a ResNet-style architecture, we propose a model that overcomes the limitations of prior methods. A comprehensive evaluation on diverse 3D medical imaging datasets from MedMNIST3D demonstrates the effectiveness of our approach, which consistently outperforms state of the art. This work suggests the benefits of true rotational equivariance on SO(3) and flexible unconstrained filters enabled by the local activation function, providing a flexible framework for equivariant deep learning on volumetric data with potential applications across domains. Our code is publicly available at https://gricad-gitlab.univ-grenoble-alpes.fr/GruLab/ILPO/-/tree/main/EquiLoPO.

Identifying time-delayed latent causal process is crucial for understanding temporal dynamics and enabling downstream reasoning. While recent methods have made progress in identifying latent time-delayed causal processes, they cannot address the dynamics in which the influence of some latent factors on both the subsequent latent states and the observed data can become inactive or irrelevant at different time steps. Therefore, we introduce intermittent temporal latent processes, where: (1) any subset of latent factors may be missing during nonlinear data generation at any time step, and (2) the active latent factors at each step are unknown. This framework encompasses both nonstationary and stationary transitions, accommodating changing or consistent active factors over time. Our work shows that under certain assumptions, the latent causal variables are block-wise identifiable. With further conditional independence assumption, each latent variable can even be recovered up to component-wise transformations. Using this identification theory, we propose an unsupervised approach, InterLatent, to reliably uncover the representations of the intermittent temporal latent process. The experimental findings on both synthetic and real-world datasets verify our theoretical claims.

Vision-language models (VLMs) embed aligned image-text pairs into a joint space but often rely on deterministic embeddings, assuming a one-to-one correspondence between images and texts. This oversimplifies real-world relationships, which are inherently many-to-many, with multiple captions describing a single image and vice versa. We introduce Probabilistic Language-Image Pre-training (ProLIP), the first probabilistic VLM pre-trained on a billion-scale image-text dataset using only probabilistic objectives, achieving a strong zero-shot capability (e.g., 74.6% ImageNet zero-shot accuracy with ViT-B/16). ProLIP efficiently estimates uncertainty by an ``uncertainty token'' without extra parameters. We also introduce a novel inclusion loss that enforces distributional inclusion relationships between image-text pairs and between original and masked inputs. Experiments demonstrate that, by leveraging uncertainty estimates, ProLIP benefits downstream tasks and aligns with intuitive notions of uncertainty, e.g., shorter texts being more uncertain and more general inputs including specific ones. Utilizing text uncertainties, we further improve ImageNet accuracy from 74.6% to 75.8% (under a few-shot setting), supporting the practical advantages of our probabilistic approach. The code is available at https://github.com/naver-ai/prolip

Temporal Knowledge Graph(TKG) serves as an efficacious way to store dynamic facts in real-world. Extrapolation reasoning on TKGs, which aims at predicting possible future events, has attracted consistent research interest. Recently, some rule-based methods have been proposed, which are considered more interpretable compared with embedding-based methods. Existing rule-based methods apply rules through path matching or subgraph extraction, which falls short in inference ability and suffers from missing facts in TKGs. Besides, during rule application period, these methods consider the standing of facts as a binary 0 or 1 problem and ignores the validity as well as frequency of historical facts under temporal settings.In this paper, by designing a novel paradigm for rule application, we propose INFER, a neural-symbolic model for TKG extrapolation. With the introduction of Temporal Validity Function, INFER firstly considers the frequency and validity of historical facts and extends the truth value of facts into continuous real number to better adapt for temporal settings. INFER builds Temporal Weight Matrices with a pre-trained static KG embedding model to enhance its inference ability. Moreover, to facilitates potential integration with existing embedding-based methods, INFER adopts a rule projection module which enables it apply rules through conducting matrices operation on GPU. This feature also improves the efficiency of rule application. Experimental results show that INFER achieves state-of-the-art performance on various TKG datasets and significantly outperforms existing rule-based models on our modified, more sparse TKG datasets, which demonstrates the superiority of our model in inference ability.

Real-world data distributions are often highly skewed. This has spurred a growing body of research on long-tailed recognition, aimed at addressing the imbalance in training classification models. Among the methods studied, multiplicative logit adjustment (MLA) stands out as a simple and effective method. What theoretical foundation explains the effectiveness of this heuristic method?We provide a justification for the effectiveness of MLA with the following two-step process. First, we develop a theory that adjusts optimal decision boundaries by estimating feature spread on the basis of neural collapse. Second, we demonstrate that MLA approximates this optimal method. Additionally, through experiments on long-tailed datasets, we illustrate the practical usefulness of MLA under more realistic conditions. We also offer experimental insights to guide the tuning of MLA hyperparameters.

Compositionality is a cognitive mechanism that allows humans to systematically combine known concepts in novel ways.This study demonstrates how artificial neural agents acquire and utilize compositional generalization to describe previously unseen images.Our method, termed ``Composition through Decomposition'', involves two sequential training steps.In the \'Decompose\' step, the agents learn to decompose an image into basic concepts using a codebook acquired during interaction in a multi-target coordination game.Subsequently, in the `Compose\' step, the agents employ this codebook to describe novel images by composing basic concepts into complex phrases.Remarkably, we observe cases where generalization in the `Compose' step is achieved zero-shot, without the need for additional training.

$k$-Nearest Neighbor search on dense vector embeddings ($k$-NN retrieval) from pre-trained embedding models is the predominant retrieval method for text and images, as well as Retrieval-Augmented Generation (RAG) pipelines. In practice, application developers often fine-tune the embeddings to improve their accuracy on the dataset and query workload in hand. Existing approaches either fine-tune the pre-trained model itself or, more efficiently, but at the cost of accuracy, train adaptor models to transform the output of the pre-trained model. We present NUDGE, a family of novel *non-parametric* embedding fine-tuning approaches that are significantly more accurate and efficient than both sets of existing approaches. NUDGE directly modifies the embeddings of data records to maximize the accuracy of $k$-NN retrieval. We present a thorough theoretical and experimental study of NUDGE's non-parametric approach. We show that even though the underlying problem is NP-Hard, constrained variations can be solved efficiently. These constraints additionally ensure that the changes to the embeddings are modest, avoiding large distortions to the semantics learned during pre-training. In experiments across five pre-trained models and nine standard text and image retrieval datasets, *NUDGE runs in minutes and often improves NDCG@10 by more than 10\% over existing fine-tuning methods. On average, NUDGE provides 3.3$\times$ and 4.3$\times$ higher increase in accuracy and runs 200$\times$ and 3$\times$ faster, respectively, over fine-tuning the pre-trained model and training adaptors.*

General continual learning (GCL) is a broad concept to describe real-world continual learning (CL) problems, which are often characterized by online data streams without distinct transitions between tasks, i.e., blurry task boundaries. Such requirements result in poor initial performance, limited generalizability, and severe catastrophic forgetting, heavily impacting the effectiveness of mainstream GCL models trained from scratch. While the use of a frozen pretrained backbone with appropriate prompt tuning can partially address these challenges, such prompt-based methods remain suboptimal for CL of remaining tunable parameters on the fly. In this regard, we propose an innovative approach named MISA (Mask and Initial Session Adaption) to advance prompt-based methods in GCL. It includes a forgetting-aware initial session adaption that employs pretraining data to initialize prompt parameters and improve generalizability, as well as a non-parametric logit mask of the output layers to mitigate catastrophic forgetting. Empirical results demonstrate substantial performance gains of our approach compared to recent competitors, especially without a replay buffer (e.g., up to 18.39, 22.06, and 11.96% points performance lead on CIFAR-100, Tiny-ImageNet, and ImageNet-R, respectively). Moreover, our approach features the plug-in nature for prompt-based methods, independence of replay, ease of implementation, and avoidance of CL-relevant hyperparameters, serving as a strong baseline for GCL research. Our source code is publicly available at https://github.com/kangzhiq/MISA

Unlike traditional vision-only models, vision language models (VLMs) offer an intuitive way to access visual content through language prompting by combining a large language model (LLM) with a vision encoder. However, both the LLM and the vision encoder come with their own set of biases, cue preferences, and shortcuts, which have been rigorously studied in uni-modal models. A timely question is how such (potentially misaligned) biases and cue preferences behave under multi-modal fusion in VLMs. As a first step towards a better understanding, we investigate a particularly well-studied vision-only bias - the texture vs. shape bias and the dominance of local over global information. As expected, we find that VLMs inherit this bias to some extent from their vision encoders. Surprisingly, the multi-modality alone proves to have important effects on the model behavior, i.e., the joint training and the language querying change the way visual cues are processed. While this direct impact of language-informed training on a model's visual perception is intriguing, it raises further questions on our ability to actively steer a model's output so that its prediction is based on particular visual cues of the user's choice. Interestingly, VLMs have an inherent tendency to recognize objects based on shape information, which is different from what a plain vision encoder would do. Further active steering towards shape-based classifications through language prompts is however limited. In contrast, active VLM steering towards texture-based decisions through simple natural language prompts is often more successful.

High-quality sentence embeddings are fundamental in many natural language processing (NLP) tasks, such as semantic textual similarity (STS) and retrieval-augmented generation (RAG). However, most existing methods leverage fixed-length sentence embeddings from full-layer language models, which lack the scalability to accommodate the diverse available resources across various applications. Viewing this gap, we propose a novel sentence embedding model Espresso Sentence Embeddings (ESE) with two learning processes. First, the learn-to-express process encodes more salient representations to shallow layers. Second, the learn-to-compress process compacts essential features into the initial dimensions using Principal Component Analysis (PCA). This way, ESE can scale model depth via the former process and embedding size via the latter. Extensive experiments on STS and RAG suggest that ESE can effectively produce high-quality sentence embeddings with less model depth and embedding size, enhancing inference efficiency. The code is available at https://github.com/SeanLee97/AnglE/blob/main/README_ESE.md.

End-to-End Autonomous Driving (E2EAD) methods typically rely on supervised perception tasks to extract explicit scene information (e.g., objects, maps). This reliance necessitates expensive annotations and constrains deployment and data scalability in real-time applications. In this paper, we introduce SSR, a novel framework that utilizes only 16 navigation-guided tokens as Sparse Scene Representation, efficiently extracting crucial scene information for E2EAD. Our method eliminates the need for human-designed supervised sub-tasks, allowing computational resources to concentrate on essential elements directly related to navigation intent. We further introduce a temporal enhancement module, aligning predicted future scenes with actual future scenes through self-supervision. SSR achieves a 27.2\% relative reduction in L2 error and a 51.6\% decrease in collision rate to UniAD in nuScenes, with a 10.9× faster inference speed and 13× faster training time. Moreover, SSR outperforms VAD-Base with a 48.6-point improvement on driving score in CARLA's Town05 Long benchmark. This framework represents a significant leap in real-time autonomous driving systems and paves the way for future scalable deployment. Code is available at https://github.com/PeidongLi/SSR.

Counting constitutes a core skill underlying a wide range of tasks, such as formal language recognition, multi-hop reasoning and simulating algorithms. Generaliz- ing counting inductively is central to task success on out-of-distribution (OOD) instances where testing inputs are longer than those seen in training. While there is a large body of literature reporting poor length generalization in language models, few papers have tried to distill the “reasoning” failure to the simplest case of count- ing failure. We aim to provide a broader picture on whether various language model architectures can a) learn to count, and b) generalize counting inductively. This work provides extensive empirical results on architectures ranging from RNNs, Transformers, State-Space Models and RWKV. We present carefully-designed task formats, auxiliary tasks and positional embeddings to avoid limitations in general- ization with OOD-position and OOD-vocabulary. We find that while traditional RNNs trivially achieve inductive counting, Transformers have to rely on positional embeddings (PEs) to count OOD. Further analyses on interpreting the learned solution reveal that different PEs encode different inductive biases that facilitate counting in different task formats. As counting is the basis for many arguments concerning the expressivity of Transformers, our finding calls for the community to reexamine the application scope of primitive functions defined in formal charac- terizations. Finally, modern RNNs also largely underperform traditional RNNs in generalizing counting inductively, hinting at the tradeoff modern RNNs struggle to balance between parallelized training and maintaining their recurrent nature.

Existing retrieval benchmarks primarily consist of information-seeking queries (e.g., aggregated questions from search engines) where keyword or semantic-based retrieval is usually sufficient. However, many complex real-world queries require in-depth reasoning to identify relevant documents that go beyond surface form matching. For example, finding documentation for a coding question requires understanding the logic and syntax of the functions involved. To better benchmark retrieval on such challenging queries, we introduce BRIGHT, the first text retrieval benchmark that requires intensive reasoning to retrieve relevant documents. Our dataset consists of 1,398 real-world queries spanning diverse domains such as economics, psychology, mathematics, coding, and more. These queries are drawn from naturally occurring or carefully curated human data. Extensive evaluation reveals that even state-of-the-art retrieval models perform poorly on BRIGHT. The leading model on the MTEB leaderboard (Muennighoff et al., 2023), which achieves a score of 59.0 nDCG@10,1 produces a score of nDCG@10 of 18.0 on BRIGHT. We show that incorporating explicit reasoning about the query improves retrieval performance by up to 12.2 points. Moreover, incorporating retrieved documents from the top-performing retriever boosts question answering performance by over 6.6 points. We believe that BRIGHT paves the way for future research on retrieval systems in more realistic and challenging settings.

Despite their advances and success, real-world deep neural networks are known to be vulnerable to adversarial attacks. Universal adversarial perturbation, an input-agnostic attack, poses a serious threat for them to be deployed in security-sensitive systems. In this case, a single universal adversarial perturbation deceives the model on a range of clean inputs without requiring input-specific optimization, which makes it particularly threatening. In this work, we observe that universal adversarial perturbations usually lead to abnormal entropy spectrum in hidden layers, which suggests that the prediction is dominated by a small number of ``feature'' in such cases (rather than democratically by many features). Inspired by this, we propose an efficient yet effective defense method for mitigating UAPs called \emph{Democratic Training} by performing entropy-based model enhancement to suppress the effect of the universal adversarial perturbations in a given model. \emph{Democratic Training} is evaluated with 7 neural networks trained on 5 benchmark datasets and 5 types of state-of-the-art universal adversarial attack methods. The results show that it effectively reduces the attack success rate, improves model robustness and preserves the model accuracy on clean samples.

This paper explores methods for verifying the properties of Binary Neural Networks (BNNs), focusing on robustness against adversarial attacks. Despite their lower computational and memory needs, BNNs, like their full-precision counterparts, are also sensitive to input perturbations. Established methods for solving this problem are predominantly based on Satisfiability Modulo Theories and Mixed-Integer Linear Programming techniques, which are characterized by NP complexity and often face scalability issues.We introduce an alternative approach using Semidefinite Programming relaxations derived from sparse Polynomial Optimization. Our approach, compatible with continuous input space, not only mitigates numerical issues associated with floating-point calculations but also enhances verification scalability through the strategic use of tighter first-order semidefinite relaxations. We demonstrate the effectiveness of our method in verifying robustness against both $\||.|\|_\infty$ and $\||.|\|_2$-based adversarial attacks.

Deep neural networks have been shown to learn and rely on spurious correlations present in the data that they are trained on. Reliance on such correlations can cause these networks to malfunction when deployed in the real world, where these correlations may no longer hold. To overcome the learning of and reliance on such correlations, recent studies propose approaches that yield promising results. These works, however, study settings where the strength of the spurious signal is significantly greater than that of the core, invariant signal, making it easier to detect the presence of spurious features in individual training samples and allow for further processing. In this paper, we identify new settings where the strength of the spurious signal is relatively weaker, making it difficult to detect any spurious information while continuing to have catastrophic consequences. We also discover that spurious correlations are learned primarily due to only a handful of all the samples containing the spurious feature and develop a novel data pruning technique that identifies and prunes small subsets of the training data that contain these samples. Our proposed technique does not require inferred domain knowledge, information regarding the sample-wise presence or nature of spurious information, or human intervention. Finally, we show that such data pruning attains state-of-the-art performance on previously studied settings where spurious information is identifiable.

Text generation has a fundamental limitation almost by definition: there is no taking back tokens that have been generated, even when they are clearly problematic.In the context of language model safety, when a partial unsafe generation is produced, language models by their nature tend to happily keep on generating similarly unsafe additional text.This is in fact how safety alignment of frontier models gets circumvented in the wild, despite great efforts in improving their safety.Deviating from the paradigm of approaching safety alignment as prevention (decreasing the probability of harmful responses), we propose backtracking, a technique that allows language models to "undo" and recover from their own unsafe generation through the introduction of a special [RESET] token.Our method can be incorporated into either SFT or DPO training to optimize helpfulness and harmlessness.We show that models trained to backtrack are consistently safer than baseline models: backtracking Llama-3-8B is four times more safe than the baseline model (6.1\% $\to$ 1.5\%) in our evaluations without regression in helpfulness.Our method additionally provides protection against four adversarial attacks including an adaptive attack, despite not being trained to do so.

The effectiveness of automatic evaluation of generative models is typically measured by comparing the labels generated via automation with human labels using correlation metrics. However, metrics like Krippendorff's $\alpha$ and Randolph's $\kappa$ were originally designed to measure the reliability of human labeling, thus make assumptions about typical human labeling behavior, and these assumptions may not be applicable to machine generated labels. In this paper, we show how *relying on a single aggregate correlation score* can obscure fundamental differences between human labels and those from automatic evaluation, including LLM-as-a-Judge. Specifically, we demonstrate that when the proportion of samples with variation or uncertainty in human assigned labels is relatively high, machine labels (generated by automatic evaluation methods) may superficially appear to have similar or better correlation with the human majority label compared to the human-to-human (HH) correlation. This can create the illusion that labels from automatic evaluation approximates the human majority label. However, as the proportion of samples with consistent human labels increases, the correlation between machine and human labels fall well below HH correlation. Based on these findings, we first propose *stratifying data by human label uncertainty* to provide a more robust analysis of automatic evaluation performance. Second, recognizing that uncertainty and variation are inherent in perception-based human evaluations, such as those involving attitudes or preferences, we introduce a new metric -*binned Jensen-Shannon Divergence for perception* for such scenarios to better measure the effectiveness of automatic evaluations. Third, we present visualization techniques -- *perception charts*, to contextualize correlation measures appropriately and to show the strengths and limitations of automatic evaluation. We have open-sourced our analysis and visualization tools at https://github.com/amazon-science/BeyondCorrelation.

Adversarial training aims to defend against adversaries: malicious opponents whose sole aim is to harm predictive performance in any way possible. This presents a rather harsh perspective, which we assert results in unnecessarily conservative training. As an alternative, we propose to model opponents as simply pursuing their own goals—rather than working directly against the classifier. Employing tools from strategic modeling, our approach enables knowledge or beliefs regarding the opponent's possible incentives to be used as inductive bias for learning. Accordingly, our method of strategic training is designed to defend against all opponents within an `incentive uncertainty set'. This resorts to adversarial learning when the set is maximal, but offers potential gains when the set can be appropriately reduced. We conduct a series of experiments that show how even mild knowledge regarding the opponent's incentives can be useful, and that the degree of potential gains depends on how these incentives relate to the structure of the learning task.

Robustness is essential for deep neural networks, especially in security-sensitive applications. To this end, randomized smoothing provides theoretical guarantees for certifying robustness against adversarial perturbations. Recently, diffusion models have been successfully employed for randomized smoothing to purify noise-perturbed samples before making predictions with a standard classifier. While these methods excel at small perturbation radii, they struggle with larger perturbations and incur a significant computational overhead during inference compared to classical methods. To address this, we reformulate the generative modeling task along the diffusion trajectories in pixel space as a discriminative task in the latent space. Specifically, we use instance discrimination to achieve consistent representations along the trajectories by aligning temporally adjacent points. After fine-tuning based on the learned representations, our model enables implicit denoising-then-classification via a single prediction, substantially reducing inference costs. We conduct extensive experiments on various datasets and achieve state-of-the-art performance with minimal computation budget during inference. For example, our method outperforms the certified accuracy of diffusion-based methods on ImageNet across all perturbation radii by 5.3\% on average, with up to 11.6\% at larger radii, while reducing inference costs by 85x on average.

Text classifiers suffer from small perturbations, that if chosen adversarially, can dramatically change the output of the model. Verification methods can provide robustness certificates against such adversarial perturbations, by computing a sound lower bound on the robust accuracy. Nevertheless, existing verification methods incur in prohibitive costs and cannot practically handle Levenshtein distance constraints. We propose the first method for computing the Lipschitz constant of convolutional classifiers with respect to the Levenshtein distance. We use these Lipschitz constant estimates for training 1-Lipschitz classifiers. This enables computing the certified radius of a classifier in a single forward pass. Our method, LipsLev, is able to obtain $38.80$% and $13.93$% verified accuracy at distance $1$ and $2$ respectively in the AG-News dataset, while being $4$ orders of magnitude faster than existing approaches. We believe our work can open the door to more efficient verification in the text domain.

In this paper, we investigate the problem of embodied multi-agent cooperation, where decentralized agents must cooperate given only egocentric views of the world. To effectively plan in this setting, in contrast to learning world dynamics in a single-agent scenario, we must simulate world dynamics conditioned on an arbitrary number of agents' actions given only partial egocentric visual observations of the world. To address this issue of partial observability, we first train generative models to estimate the overall world state given partial egocentric observations. To enable accurate simulation of multiple sets of actions on this world state, we then propose to learn a compositional world model for multi-agent cooperation by factorizing the naturally composable joint actions of multiple agents and compositionally generating the video conditioned on the world state. By leveraging this compositional world model, in combination with Vision Language Models to infer the actions of other agents, we can use a tree search procedure to integrate these modules and facilitate online cooperative planning. We evaluate our methods on three challenging benchmarks with 2-4 agents. The results show our compositional world model is effective and the framework enables the embodied agents to cooperate efficiently with different agents across various tasks and an arbitrary number of agents, showing the promising future of our proposed methods. More videos can be found at \url{https://embodied-agi.cs.umass.edu/combo/}.

This paper aims to transform a trained classifier into an abstaining classifier, suchthat the latter is provably protected from out-of-distribution and adversarial samples. The proposed Sample-efficient Probabilistic Detection using Extreme ValueTheory (SPADE) approach relies on a Generalized Extreme Value (GEV) modelof the training distribution in the latent space of the classifier. Under mild assumptions, this GEV model allows for formally characterizing out-of-distributionand adversarial samples and rejecting them. Empirical validation of the approachis conducted on various neural architectures (ResNet, VGG, and Vision Transformer) and considers medium and large-sized datasets (CIFAR-10, CIFAR-100,and ImageNet). The results show the stability and frugality of the GEV model anddemonstrate SPADE’s efficiency compared to the state-of-the-art methods.

Deep learning models lack shift invariance, making them sensitive to input shifts that cause changes in output. While recent techniques seek to address this for images, our findings show that these approaches fail to provide shift-invariance in time series, where the data generation mechanism is more challenging due to the interaction of low and high frequencies. Worse, they also decrease performance across several tasks. In this paper, we propose a novel differentiable bijective function that maps samples from their high-dimensional data manifold to another manifold of the same dimension, without any dimensional reduction. Our approach guarantees that samples---when subjected to random shifts---are mapped to a unique point in the manifold while preserving all task-relevant information without loss. We theoretically and empirically demonstrate that the proposed transformation guarantees shift-invariance in deep learning models without imposing any limits to the shift. Our experiments on six time series tasks with state-of-the-art methods show that our approach consistently improves the performance while enabling models to achieve complete shift-invariance without modifying or imposing restrictions on the model's topology. The source code is available on GitHub.

Pruning eliminates unnecessary parameters in neural networks; it offers a promising solution to the growing computational demands of large language models (LLMs). While many focus on post-training pruning, sparse pre-training--which combines pruning and pre-training into a single phase--provides a simpler alternative. In this work, we present the first systematic exploration of optimal sparse pre-training configurations for LLMs through an examination of 80 unique pruning schedules across different sparsity levels and training durations.We find that initiating pruning at 25\% of total training compute and concluding at 75\% achieves near-optimal final evaluation loss.These findings provide valuable insights for efficient and effective sparse pre-training of LLMs.Furthermore, we propose a new scaling law that modifies the Chinchilla scaling law to use the average parameter count over pre-training.Through empirical and theoretical validation, we demonstrate that this modified scaling law accurately models evaluation loss for both sparsely and densely pre-trained LLMs, unifying scaling laws across pre-training paradigms.Our findings indicate that while sparse pre-training achieves the same final model quality as dense pre-training for equivalent compute budgets, it provides substantial benefits through reduced model size, enabling significant potential computational savings during inference.

Wasserstein distributionally robust optimization (WDRO) optimizes against worst-case distributional shifts within a specified uncertainty set, leading to enhanced generalization on unseen adversarial examples, compared to standard adversarial training which focuses on pointwise adversarial perturbations. However, WDRO still suffers fundamentally from the robust overfitting problem, as it does not consider statistical error. We address this gap by proposing a novel robust optimization framework under a new uncertainty set for adversarial noise via Wasserstein distance and statistical error via Kullback-Leibler divergence, called the Statistically Robust WDRO. We establish a robust generalization bound for the new optimization framework, implying that out-of-distribution adversarial performance is at least as good as the statistically robust training loss with high probability. Furthermore, we derive conditions under which Stackelberg and Nash equilibria exist between the learner and the adversary, giving an optimal robust model in certain sense.Finally, through extensive experiments, we demonstrate that our method significantly mitigates robust overfitting and enhances robustness within the framework of WDRO.

Deep neural networks (DNNs) easily cause security issues due to the lack of adversarial robustness. An emerging research topic for this problem is to design adversarially robust architectures via neural architecture search (NAS), i.e., robust NAS. However, robust NAS needs to train numerous DNNs for robustness estimation, making the search process prohibitively expensive. In this paper, we propose a zero-cost proxy to evaluate the adversarial robustness without training. Specifically, the proposed zero-cost proxy formulates the upper bound of adversarial loss, which can directly reflect the adversarial robustness. The formulation involves only the initialized weights of DNNs, thus the training process is no longer needed. Moreover, we theoretically justify the validity of the proposed proxy based on the theory of neural tangent kernel and input loss landscape. Experimental results show that the proposed zero-cost proxy can bring more than $20\times$ speedup compared with the state-of-the-art robust NAS methods, while the searched architecture has superior robustness and transferability under white-box and black-box attacks. Furthermore, compared with the state-of-the-art zero-cost proxies, the calculation of the proposed method has the strongest correlation with adversarial robustness. Our source code is available at https://github.com/fyqsama/Robust_ZCP.

Semi-supervised learning (SSL), exemplified by FixMatch (Sohn et al., 2020), has shown significant generalization advantages over supervised learning (SL), particularly in the context of deep neural networks (DNNs). However, it is still unclear, from a theoretical standpoint, why FixMatch-like SSL algorithms generalize better than SL on DNNs. In this work, we present the first theoretical justification for the enhanced test accuracy observed in FixMatch-like SSL applied to DNNs by taking convolutional neural networks (CNNs) on classification tasks as an example. Our theoretical analysis reveals that the semantic feature learning processes in FixMatch and SL are rather different. In particular, FixMatch learns all the discriminative features of each semantic class, while SL only randomly captures a subset of features due to the well-known lottery ticket hypothesis. Furthermore, we show that our analysis framework can be applied to other FixMatch-like SSL methods, e.g., FlexMatch, FreeMatch, Dash, and SoftMatch. Inspired by our theoretical analysis, we develop an improved variant of FixMatch, termed Semantic-Aware FixMatch (SA-FixMatch). Experimental results corroborate our theoretical findings and the enhanced generalization capability of SA-FixMatch.

Diffusion models are mainly studied on image data. However, non-image data (e.g., tabular data) are also prevalent in real applications and tend to be noisy due to some inevitable factors in the stage of data collection, degrading the generation quality of diffusion models. In this paper, we consider a novel problem setting where every collected sample is paired with a vector indicating the data quality: risk vector. This setting applies to many scenarios involving noisy data and we propose risk-sensitive SDE, a type of stochastic differential equation (SDE) parameterized by the risk vector, to address it. With some proper coefficients, risk-sensitive SDE can minimize the negative effect of noisy samples on the optimization of diffusion models. We conduct systematic studies for both Gaussian and non-Gaussian noise distributions, providing analytical forms of risk-sensitive SDE. To verify the effectiveness of our method, we have conducted extensive experiments on multiple tabular and time-series datasets, showing that risk-sensitive SDE permits a robust optimization of diffusion models with noisy samples and significantly outperforms previous baselines.

The video-conditioned policy takes prompt videos of the desired tasks as a condition and is regarded for its prospective generalizability. Despite its promise, training a video-conditioned policy is non-trivial due to the need for abundant demonstrations. In some tasks, the expert rollouts are merely available as videos, and costly and time-consuming efforts are required to annotate action labels. To address this, we explore training video-conditioned policy on a mixture of demonstrations and unlabeled expert videos to reduce reliance on extensive manual annotation. We introduce the Joint Embedding Predictive Transformer (JEPT) to learn a video-conditioned policy through sequence modeling. JEPT is designed to jointly learn visual transition prediction and inverse dynamics. The visual transition is captured from both demonstrations and expert videos, on the basis of which the inverse dynamics learned from demonstrations is generalizable to the tasks without action labels. Experiments on a series of simulated visual control tasks evaluate that JEPT can effectively leverage the mixture dataset to learn a generalizable policy. JEPT outperforms baselines in the tasks without action-labeled data and unseen tasks. We also experimentally reveal the potential of JEPT as a simple visual priors injection approach to enhance the video-conditioned policy.

Deep neural networks (DNNs) at convergence consistently represent the training data in the last layer via a geometric structure referred to as neural collapse. This empirical evidence has spurred a line of theoretical research aimed at proving the emergence of neural collapse, mostly focusing on the unconstrained features model. Here, the features of the penultimate layer are free variables, which makes the model data-agnostic and puts into question its ability to capture DNN training. Our work addresses the issue, moving away from unconstrained features and studying DNNs that end with at least two linear layers. We first prove generic guarantees on neural collapse that assume \emph{(i)} low training error and balancedness of linear layers (for within-class variability collapse), and \emph{(ii)} bounded conditioning of the features before the linear part (for orthogonality of class-means, and their alignment with weight matrices). The balancedness refers to the fact that $W_{\ell+1}^\top W_{\ell+1}\approx W_\ell W_\ell ^\top$ for any pair ofconsecutive weight matricesof the linear part, and the bounded conditioning requires a well-behaved ratio between largest and smallest non-zero singular values of the features. We then show that such assumptions hold for gradient descent training with weight decay: \emph{(i)} for networks with a wide first layer, we prove low training error and balancedness, and \emph{(ii)} for solutions that are either nearly optimal or stable under large learning rates, we additionally prove the bounded conditioning. Taken together, our results are the first to show neural collapse in the end-to-end training of DNNs.

In spite of finite dimension ReLU neural networks being a consistent factor behind recent deep learning successes, a theory of feature learning in these models remains elusive. Currently, insightful theories still rely on assumptions including the linearity of the network computations, unstructured input data and architectural constraints such as infinite width or a single hidden layer. To begin to address this gap we establish an equivalence between ReLU networks and Gated Deep Linear Networks, and use their greater tractability to derive dynamics of learning. We then consider multiple variants of a core task reminiscent of multi-task learning or contextual control which requires both feature learning and nonlinearity. We make explicit that, for these tasks, the ReLU networks possess an inductive bias towards latent representations which are not strictly modular or disentangled but are still highly structured and reusable between contexts. This effect is amplified with the addition of more contexts and hidden layers. Thus, we take a step towards a theory of feature learning in finite ReLU networks and shed light on how structured mixed-selective latent representations can emerge due to a bias for node-reuse and learning speed.

Although large vision-language-action (VLA) models pretrained on extensive robot datasets offer promising generalist policies for robotic learning, they still struggle with spatial-temporal dynamics in interactive robotics, making them less effective in handling complex tasks, such as manipulation. In this work, we introduce visual trace prompting, a simple yet effective approach to facilitate VLA models’ spatial-temporal awareness for action prediction by encoding state-action trajectories visually. We develop a new TraceVLA model by finetuningOpenVLA on our own collected dataset of 150K robot manipulation trajectories using visual trace prompting. Evaluations of TraceVLA across 137 configurations in SimplerEnv and 4 tasks on a physical WidowX robot demonstrate state-of-the-art performance, outperforming OpenVLA by 10% on SimplerEnv and 3.5x on real-robot tasks and exhibiting robust generalization across diverse embodiments and scenarios. To further validate the effectiveness and generality of our method, we present a compact VLA model based on 4B Phi-3-Vision, pretrained on the Open-X-Embodiment and finetuned on our dataset, rivals the 7B OpenVLA baseline while significantly improving inference efficiency.

We discuss several aspects of the loss landscape of regularized neural networks: the structure of stationary points, connectivity of optimal solutions, path with non-increasing loss to arbitrary global optimum, and the nonuniqueness of optimal solutions, by casting the problem into an equivalent convex problem and considering its dual. Starting from two-layer neural networks with scalar output, we first characterize the solution set of the convex problem using its dual and further characterize all stationary points. With the characterization, we show that the topology of the global optima goes through a phase transition as the width of the network changes, and construct counterexamples where the problem may have a continuum of optimal solutions. Finally, we show that the solution set characterization and connectivity results can be extended to different architectures, including two layer vector-valued neural networks and parallel three-layer neural networks.

We study Bayesian neural networks (BNNs) in the theoretical limits of infinitely increasing number of training examples, network width and input space dimension. Our findings establish new bridges between kernel-theoretic approaches and techniques derived from statistical mechanics through the correspondence between Mercer's eigenvalues and limiting spectral distributions of covariance matrices studied in random matrix theory. Our theoretical contributions first consist in novel integral formulas that accurately describe the predictors of BNNs in the asymptotic linear-width and sublinear-width regimes. Moreover, we extend the recently developed renormalisation theory of deep linear neural networks, enabling a rigorous explanation of the mounting empirical evidence that hints at the theory's applicability to nonlinear BNNs with ReLU activations in the linear-width regime. From a practical standpoint, our results introduce a novel technique for estimating the predictor statistics of a trained BNN that is applicable to the sublinear-width regime where the predictions of the renormalisation theory are inaccurate.

We show that deep neural networks (DNNs) can efficiently learn anycomposition of functions with bounded $F_{1}$-norm, which allowsDNNs to break the curse of dimensionality in ways that shallow networkscannot. More specifically, we derive a generalization bound that combinesa covering number argument for compositionality, and the $F_{1}$-norm(or the related Barron norm) for large width adaptivity. We show thatthe global minimizer of the regularized loss of DNNs can fit for examplethe composition of two functions $f^{\*}=h\circ g$ from a small numberof observations, assuming $g$ is smooth/regular and reduces the dimensionality(e.g. $g$ could be the quotient map of the symmetries of $f^{*}$),so that $h$ can be learned in spite of its low regularity. The measuresof regularity we consider is the Sobolev norm with different levelsof differentiability, which is well adapted to the $F_{1}$ norm.We compute scaling laws empirically and observe phase transitionsdepending on whether $g$ or $h$ is harder to learn, as predictedby our theory.

We analyze the universality and generalization of graph neural networks (GNNs) on attributed graphs, i.e., with node attributes. To this end, we propose pseudometrics over the space of all attributed graphs that describe the fine-grained expressivity of GNNs. Namely, GNNs are both Lipschitz continuous with respect to our pseudometrics and can separate attributed graphs that are distant in the metric. Moreover, we prove that the space of all attributed graphs is relatively compact with respect to our metrics. Based on these properties, we prove a universal approximation theorem for GNNs and generalization bounds for GNNs on any data distribution of attributed graphs. The proposed metrics compute the similarity between the structures of attributed graphs via a hierarchical optimal transport between computation trees. Our work extends and unites previous approaches which either derived theory only for graphs with no attributes, derived compact metrics under which GNNs are continuous but without separation power, or derived metrics under which GNNs are continuous and separate points but the space of graphs is not relatively compact, which prevents universal approximation and generalization analysis.

We propose Linear Oscillatory State-Space models (LinOSS) for efficiently learning on long sequences. Inspired by cortical dynamics of biological neural networks, we base our proposed LinOSS model on a system of forced harmonic oscillators. A stable discretization, integrated over time using fast associative parallel scans, yields the proposed state-space model. We prove that LinOSS produces stable dynamics only requiring nonnegative diagonal state matrix. This is in stark contrast to many previous state-space models relying heavily on restrictive parameterizations. Moreover, we rigorously show that LinOSS is universal, i.e., it can approximate any continuous and causal operator mapping between time-varying functions, to desired accuracy. In addition, we show that an implicit-explicit discretization of LinOSS perfectly conserves the symmetry of time reversibility of the underlying dynamics. Together, these properties enable efficient modeling of long-range interactions, while ensuring stable and accurate long-horizon forecasting. Finally, our empirical results, spanning a wide range of time-series tasks from mid-range to very long-range classification and regression, as well as long-horizon forecasting, demonstrate that our proposed LinOSS model consistently outperforms state-of-the-art sequence models. Notably, LinOSS outperforms Mamba and LRU by nearly 2x on a sequence modeling task with sequences of length 50k.

Time series anomaly detection plays a vital role in a wide range of applications. Existing methods require training one specific model for each dataset, which exhibits limited generalization capability across different target datasets, hindering anomaly detection performance in various scenarios with scarce training data. Aiming at this problem, we propose constructing a general time series anomaly detection model, which is pre-trained on extensive multi-domain datasets and can subsequently apply to a multitude of downstream scenarios. The significant divergence of time series data across different domains presents two primary challenges in building such a general model: (1) meeting the diverse requirements of appropriate information bottlenecks tailored to different datasets in one unified model, and (2) enabling distinguishment between multiple normal and abnormal patterns, both are crucial for effective anomaly detection in various target scenarios. To tackle these two challenges, we propose a General time series anomaly Detector with Adaptive Bottlenecks and Dual Adversarial Decoders (DADA), which enables flexible selection of bottlenecks based on different data and explicitly enhances clear differentiation between normal and abnormal series. We conduct extensive experiments on nine target datasets from different domains. After pre-training on multi-domain data, DADA, serving as a zero-shot anomaly detector for these datasets, still achieves competitive or even superior results compared to those models tailored to each specific dataset.

Retrieval aims to find the top-k items most relevant to a query/user from a large dataset. Traditional retrieval models represent queries/users and items as embedding vectors and use Approximate Nearest Neighbor (ANN) search for retrieval. Recently, researchers have proposed a generative-based retrieval method that represents items as token sequences and uses a decoder model for autoregressive training. Compared to traditional methods, this approach uses more complex models and integrates index structure during training, leading to better performance. However, these methods remain two-stage processes, where index construction is separate from the retrieval model, limiting the model's overall capacity. Additionally, existing methods construct indices by clustering pre-trained item representations in Euclidean space. However, real-world scenarios are more complex, making this approach less accurate. To address these issues, we propose a \underline{U}nified framework for \underline{R}etrieval and \underline{I}ndexing, termed \textbf{URI}. URI ensures strong consistency between index construction and the retrieval model, typically a Transformer decoder. URI simultaneously builds the index and trains the decoder, constructing the index through the decoder itself. It no longer relies on one-sided item representations in Euclidean space but constructs the index within the interactive space between queries and items. Experimental comparisons on three real-world datasets show that URI significantly outperforms existing methods.

Recent Transformer-based large language models (LLMs) demonstrate in-context learning ability to perform various functions based solely on the provided context, without updating model parameters. To fully utilize the in-context capabilities in time series forecasting (TSF) problems, unlike previous Transformer-based or LLM-based time series forecasting methods, we reformulate "time series forecasting tasks" as input tokens by constructing a series of (lookback, future) pairs within the tokens. This method aligns more closely with the inherent in-context mechanisms and is more parameter-efficient without the need of using pre-trained LLM parameters. Furthermore, it addresses issues such as overfitting in existing Transformer-based TSF models, consistently achieving better performance across full-data, few-shot, and zero-shot settings compared to previous architectures.

This paper investigates whether sequence models can learn to perform numerical algorithms, e.g. gradient descent, on the fundamental problem of least squares. Our goal is to inherit two properties of standard algorithms from numerical analysis: (1) machine precision, i.e. we want to obtain solutions that are accurate to near floating point error, and (2) numerical generality, i.e. we want them to apply broadly across problem instances. We find that prior approaches using Transformers fail to meet these criteria, and identify limitations present in existing architectures and training procedures. First, we show that softmax Transformers struggle to perform high-precision multiplications, which prevents them from precisely learning numerical algorithms. Second, we identify an alternate class of architectures, comprised entirely of polynomials, that can efficiently represent high-precision gradient descent iterates. Finally, we investigate precision bottlenecks during training and address them via a high-precision training recipe that reduces stochastic gradient noise. Our recipe enables us to train two polynomial architectures, gated convolutions and linear attention, to perform gradient descent iterates on least squares problems. For the first time, we demonstrate the ability to train to near machine precision. Applied iteratively, our models obtain $100,000\times$ lower MSE than standard Transformers trained end-to-end and they incur a $10,000\times$ smaller generalization gap on out-of-distribution problems. We make progress towards end-to-end learning of numerical algorithms for least squares.

Recommender systems aim to predict personalized item rankings by modeling user preference distributions derived from historical behavior data. While diffusion models (DMs) have recently gained attention for their ability to model complex distributions, current DM-based recommenders typically rely on traditional objectives such as mean squared error (MSE) or standard recommendation objectives. These approaches are either suboptimal for personalized ranking tasks or fail to exploit the full generative potential of DMs. To address these limitations, we propose \textbf{PreferDiff}, an optimization objective tailored for DM-based recommenders. PreferDiff reformulates the traditional Bayesian Personalized Ranking (BPR) objective into a log-likelihood generative framework, enabling it to effectively capture user preferences by integrating multiple negative samples. To handle the intractability, we employ variational inference, minimizing the variational upper bound. Furthermore, we replace MSE with cosine error to improve alignment with recommendation tasks, and we balance generative learning and preference modeling to enhance the training stability of DMs. PreferDiff devises three appealing properties. First, it is the first personalized ranking loss designed specifically for DM-based recommenders. Second, it improves ranking performance and accelerates convergence by effectively addressing hard negatives. Third, we establish its theoretical connection to Direct Preference Optimization (DPO), demonstrating its potential to align user preferences within a generative modeling framework. Extensive experiments across six benchmarks validate PreferDiff's superior recommendation performance. Our codes are available at \url{https://github.com/lswhim/PreferDiff}.

Public urban spaces such as streetscapes and plazas serve residents and accommodate social life in all its vibrant variations. Recent advances in robotics and embodied AI make public urban spaces no longer exclusive to humans. Food delivery bots and electric wheelchairs have started sharing sidewalks with pedestrians, while robot dogs and humanoids have recently emerged in the street. Micromobility enabled by AI for short-distance travel in public urban spaces plays a crucial component in future transportation systems. It is essential to ensure the generalizability and safety of AI models used for maneuvering mobile machines. In this work, we present MetaUrban, a compositional simulation platform for the AI-driven urban micromobility research. MetaUrban can construct an infinite number of interactive urban scenes from compositional elements, covering a vast array of ground plans, object placements, pedestrians, vulnerable road users, and other mobile agents' appearances and dynamics. We design point navigation and social navigation tasks as the pilot study using MetaUrban for urban micromobility research and establish various baselines of Reinforcement Learning and Imitation Learning. We conduct extensive evaluation across mobile machines, demonstrating that heterogeneous mechanical structures significantly influence the learning and execution of AI policies. We perform a thorough ablation study, showing that the compositional nature of the simulated environments can substantially improve the generalizability and safety of the trained mobile agents. MetaUrban will be made publicly available to provide research opportunities and foster safe and trustworthy embodied AI and micromobility in cities. The code and data have been released.

Neural networks are often challenging to work with due to their large size and complexity. To address this, various methods aim to reduce model size by sparsifying or decomposing weight matrices, such as magnitude pruning and low-rank or block-diagonal factorization. In this work, we present Double Sparse Factorization (DSF), where we factorize each weight matrix into two sparse matrices. Although solving this problem exactly is computationally infeasible, we propose an efficient heuristic based on alternating minimization via ADMM that achieves state-of-the-art results, enabling unprecedented sparsification of neural networks. For instance, in a one-shot pruning setting, our method can reduce the size of the LLaMA2-13B model by 50% while maintaining better performance than the dense LLaMA2-7B model. We also compare favorably with Optimal Brain Compression, the state-of-the-art layer-wise pruning approach for convolutional neural networks. Furthermore, accuracy improvements of our method persist even after further model fine-tuning.Code available at: https://github.com/usamec/double_sparse

Spiking neural networks (SNNs) are posited as a computationally efficient and biologically plausible alternative to conventional neural architectures, with their core computational framework primarily using the leaky integrate-and-fire (LIF) neuron model. However, the limited hidden state representation of LIF neurons, characterized by a scalar membrane potential, and sequential spike generation process, poses challenges for effectively developing scalable spiking models to address long-range dependencies in sequence learning tasks. In this study, we develop a scalable probabilistic spiking learning framework for long-range dependency tasks leveraging the fundamentals of state space models. Unlike LIF neurons that rely on the deterministic Heaviside function for a sequential process of spike generation, we introduce a SpikeSampler layer that samples spikes stochastically based on an SSM-based neuronal model while allowing parallel computations. To address non-differentiability of the spiking operation and enable effective training, we also propose a surrogate function tailored for the stochastic nature of the SpikeSampler layer. To enhance inter-neuron communication, we introduce the SpikeMixer block, which integrates spikes from neuron populations in each layer. This is followed by a ClampFuse layer, incorporating a residual connection to capture complex dependencies, enabling scalability of the model. Our models attain state-of-the-art performance among SNN models across diverse long-range dependency tasks, encompassing the Long Range Arena benchmark, permuted sequential MNIST, and the Speech Command dataset and demonstrate sparse spiking pattern highlighting its computational efficiency.

This paper explores alternative formulations of the Kolmogorov Superposition Theorem (KST) as a foundation for neural network design. The original KST formulation, while mathematically elegant, presents practical challenges due to its limited insight into the structure of inner and outer functions and the large number of unknown variables it introduces. Kolmogorov-Arnold Networks (KANs) leverage KST for function approximation, but they have faced scrutiny due to mixed results compared to traditional multilayer perceptrons (MLPs) and practical limitations imposed by the original KST formulation. To address these issues, we introduce ActNet, a scalable deep learning model that builds on the KST and overcomes some of the drawbacks of Kolmogorov's original formulation. We evaluate ActNet in the context of Physics-Informed Neural Networks (PINNs), a framework well-suited for leveraging KST's strengths in low-dimensional function approximation, particularly for simulating partial differential equations (PDEs). In this challenging setting, where models must learn latent functions without direct measurements, ActNet consistently outperforms KANs across multiple benchmarks and is competitive against the current best MLP-based approaches. These results present ActNet as a promising new direction for KST-based deep learning applications, particularly in scientific computing and PDE simulation tasks.

With the explosive growth of video content, video captions have emerged as a crucial tool for video comprehension, significantly enhancing the ability to understand and retrieve information from videos. However, most publicly available dense video captioning datasets are in English, resulting in a scarcity of large-scale and high-quality Chinese dense video captioning datasets. To address this gap within the Chinese community and to promote the advancement of Chinese multi-modal models, we develop the first, large-scale, and high-quality Chinese dense video captioning dataset, named Youku Dense Caption. This dataset is sourced from Youku, a prominent Chinese video-sharing website. Youku Dense Caption includes 31,466 complete short videos annotated by 311,921 Chinese captions. To the best of our knowledge, it is currently the largest publicly available dataset for fine-grained Chinese video descriptions. Additionally, we establish several benchmarks for Chinese video-language tasks based on the Youku Dense Caption, including retrieval, grounding, and generation tasks. Extensive experiments and evaluations are conducted on existing state-of-the-art multi-modal models, demonstrating the dataset's utility and the potential for further research.

In the era of vision Transformers, the recent success of VanillaNet shows the hugepotential of simple and concise convolutional neural networks (ConvNets). Wheresuch models mainly focus on runtime, it is also crucial to simultaneously focuson other aspects, e.g., FLOPs, parameters, etc, to strengthen their utility further.To this end, we introduce a refreshing ConvNet macro design called ColumnarStage Network (CoSNet). CoSNet has a systematically developed simple andconcise structure, smaller depth, low parameter count, low FLOPs, and attention-less operations, well suited for resource-constrained deployment. The key noveltyof CoSNet is deploying parallel convolutions with fewer kernels fed by inputreplication, using columnar stacking of these convolutions, and minimizing the useof 1×1 convolution layers. Our comprehensive evaluations show that CoSNet rivalsmany renowned ConvNets and Transformer designs under resource-constrainedscenarios. Pretrained models shall be open-sourced.

Differential equations (DE) constrained optimization plays a critical role in numerous scientific and engineering fields, including energy systems, aerospace engineering, ecology, and finance, where optimal configurations or control strategies must be determined for systems governed by ordinary or stochastic differential equations. Despite its significance, the computational challenges associated with these problems have limited their practical use. To address these limitations, this paper introduces a learning-based approach to DE-constrained optimization that combines techniques from proxy optimization \citep{kotary2021end} and neural differential equations \citep{chen2019neural}. The proposed approach uses a dual-network architecture, with one approximating the control strategies, focusing on steady-state constraints, and another solving the associated DEs. This combination enables the approximation of optimal strategies while accounting for dynamic constraints in near real-time.Experiments across problems in energy optimization and finance modeling show that this method provides full compliance with dynamic constraints and it produces results up to 25 times more precise than other methods which do not explicitly model the system's dynamic equations.

Sharpness-Aware Minimization (SAM) has emerged as a powerful method for improving generalization in machine learning models by minimizing the sharpness of the loss landscape. However, despite its success, several important questions regarding the convergence properties of SAM in non-convex settings are still open, including the benefits of using normalization in the update rule, the dependence of the analysis on the restrictive bounded variance assumption, and the convergence guarantees under different sampling strategies. To address these questions, in this paper, we provide a unified analysis of SAM and its unnormalized variant (USAM) under one single flexible update rule (Unified SAM), and we present convergence results of the new algorithm under a relaxed and more natural assumption on the stochastic noise. Our analysis provides convergence guarantees for SAM under different step size selections for non-convex problems and functions that satisfy the Polyak-Lojasiewicz (PL) condition (a non-convex generalization of strongly convex functions). The proposed theory holds under the arbitrary sampling paradigm, which includes importance sampling as special case, allowing us to analyze variants of SAM that were never explicitly considered in the literature. Experiments validate the theoretical findings and further demonstrate the practical effectiveness of Unified SAM in training deep neural networks for image classification tasks.

Bilevel optimization, which addresses challenges in hierarchical learning tasks, has gained significant interest in machine learning. Implementing gradient descent for bilevel optimization presents computational hurdles, notably the need to compute the exact lower-level solution and the inverse Hessian of the lower-level objective. While these two aspects are inherently connected, existing methods typically handle them separately by solving the lower-level problem and a linear system for the inverse Hessian-vector product. In this paper, we introduce a general framework to tackle these computational challenges in a coordinated manner. Specifically, we leverage quasi-Newton algorithms to accelerate the solution of the lower-level problem while efficiently approximating the inverse Hessian-vector product. Furthermore, by leveraging the superlinear convergence properties of BFGS, we establish a non-asymptotic convergence analysis for the BFGS adaptation within our framework. Numerical experiments demonstrate the comparable or superior performance of our proposed algorithms in real-world learning tasks, including hyperparameter optimization, data hyper-cleaning, and few-shot meta-learning.

We propose a general framework for a hybrid continuous-discrete algorithm that integrates continuous-time deterministic dynamics with Metropolis-Hastings (MH) steps to combine search dynamics that either preserve or break detailed balance. Our purpose is to study the non-equilibrium dynamics that leads to the ground state of rugged energy landscapes in this general setting. Our results show that MH-driven dynamics reach ``easy'' ground states more quickly, indicating a stronger bias toward these solutions in algorithms using reversible transition probabilities. To validate this, we construct a set of Ising problem instances with a controllable bias in the energy landscape that makes certain degenerate solutions more accessible than others. The constructed hybrid algorithm demonstrates significant improvements in convergence and ground-state sampling accuracy, achieving a 100x speedup on GPU compared to simulated annealing, making it well-suited for large-scale applications.

Linear Mode Connectivity (LMC) refers to the phenomenon that performance remains consistent for linearly interpolated models in the parameter space. For independently optimized model pairs from different random initializations, achieving LMC is considered crucial for understanding the stable success of the non-convex optimization in modern machine learning models and for facilitating practical parameter-based operations such as model merging. While LMC has been achieved for neural networks by considering the permutation invariance of neurons in each hidden layer, its attainment for other models remains an open question. In this paper, we first achieve LMC for soft tree ensembles, which are tree-based differentiable models extensively used in practice. We show the necessity of incorporating two invariances: subtree flip invariance and splitting order invariance, which do not exist in neural networks but are inherent to tree architectures, in addition to permutation invariance of trees. Moreover, we demonstrate that it is even possible to exclude such additional invariances while keeping LMC by designing decision list-based tree architectures, where such invariances do not exist by definition. Our findings indicate the significance of accounting for architecture-specific invariances in achieving LMC.

Robots' ability to follow language instructions and execute diverse 3D manipulation tasks is vital in robot learning. Traditional imitation learning-based methods perform well on seen tasks but struggle with novel, unseen ones due to variability. Recent approaches leverage large foundation models to assist in understanding novel tasks, thereby mitigating this issue. However, these methods lack a task-specific learning process, which is essential for an accurate understanding of 3D environments, often leading to execution failures. In this paper, we introduce GravMAD, a sub-goal-driven, language-conditioned action diffusion framework that combines the strengths of imitation learning and foundation models. Our approach breaks tasks into sub-goals based on language instructions, allowing auxiliary guidance during both training and inference. During training, we introduce Sub-goal Keypose Discovery to identify key sub-goals from demonstrations. Inference differs from training, as there are no demonstrations available, so we use pre-trained foundation models to bridge the gap and identify sub-goals for the current task. In both phases, GravMaps are generated from sub-goals, providing GravMAD with more flexible 3D spatial guidance compared to fixed 3D positions. Empirical evaluations on RLBench show that GravMAD significantly outperforms state-of-the-art methods, with a 28.63\% improvement on novel tasks and a 13.36\% gain on tasks encountered during training. Evaluations on real-world robotic tasks further show that GravMAD can reason about real-world tasks, associate them with relevant visual information, and generalize to novel tasks. These results demonstrate GravMAD's strong multi-task learning and generalization in 3D manipulation. Video demonstrations are available at: https://gravmad.github.io.

Recent results in non-convex stochastic optimization demonstrate the convergence of popular adaptive algorithms (e.g., AdaGrad) under the $(L_0, L_1)$-smoothness condition, but the rate of convergence is a higher-order polynomial in terms of problem parameters like the smoothness constants. The complexity guaranteed by such algorithms to find an $\epsilon$-stationary point may be significantly larger than the optimal complexity of $\Theta \left( \Delta L \sigma^2 \epsilon^{-4} \right)$ achieved by SGD in the $L$-smooth setting, where $\Delta$ is the initial optimality gap, $\sigma^2$ is the variance of stochastic gradient. However, it is currently not known whether these higher-order dependencies can be tightened. To answer this question, we investigate complexity lower bounds for several adaptive optimization algorithms in the $(L_0, L_1)$-smooth setting, with a focus on the dependence in terms of problem parameters $\Delta, L_0, L_1$. We provide complexity bounds for three variations of AdaGrad, which show at least a quadratic dependence on problem parameters $\Delta, L_0, L_1$. Notably, we show that the decorrelated variant of AdaGrad-Norm requires at least $\Omega \left( \Delta^2 L_1^2 \sigma^2 \epsilon^{-4} \right)$ stochastic gradient queries to find an $\epsilon$-stationary point. We also provide a lower bound for SGD with a broad class of adaptive stepsizes. Our results show that, for certain adaptive algorithms, the $(L_0, L_1)$-smooth setting is fundamentally more difficult than the standard smooth setting, in terms of the initial optimality gap and the smoothness constants.

First-order optimization methods are currently the mainstream in training deep neural networks (DNNs). Optimizers like Adam incorporate limited curvature information by employing the diagonal matrix preconditioning of the stochastic gradient during the training. Despite their widespread, second-order optimization algorithms exhibit superior convergence properties compared to their first-order counterparts e.g. Adam and SGD. However, their practicality in training DNNs is still limited due to increased per-iteration computations compared to the first-order methods. We present AdaFisher--an adaptive second-order optimizer that leverages a diagonal block-Kronecker approximation of the Fisher information matrix for adaptive gradient preconditioning. AdaFisher aims to bridge the gap between enhanced convergence/generalization capabilities and computational efficiency in second-order optimization framework for training DNNs. Despite the slow pace of second-order optimizers, we showcase that AdaFisher can be reliably adopted for image classification, language modeling and stands out for its stability and robustness in hyper-parameter tuning. We demonstrate that AdaFisher outperforms the SOTA optimizers in terms of both accuracy and convergence speed. Code is available from https://github.com/AtlasAnalyticsLab/AdaFisher.

Bilevel optimization, with broad applications in machine learning, has an intricate hierarchical structure. Gradient-based methods have emerged as a common approach to large-scale bilevel problems. However, the computation of the hyper-gradient, which involves a Hessian inverse vector product, confines the efficiency and is regarded as a bottleneck. To circumvent the inverse, we construct a sequence of low-dimensional approximate Krylov subspaces with the aid of the Lanczos process. As a result, the constructed subspace is able to dynamically and incrementally approximate the Hessian inverse vector product with less effort and thus leads to a favorable estimate of the hyper-gradient. Moreover, we propose a provable subspace-based framework for bilevel problems where one central step is to solve a small-size tridiagonal linear system. To the best of our knowledge, this is the first time that subspace techniques are incorporated into bilevel optimization. This successful trial not only enjoys $\mathcal{O}(\epsilon^{-1})$ convergence rate but also demonstrates efficiency in a synthetic problem and two deep learning tasks.

Dataset distillation (DD) has emerged as a widely adopted technique for crafting a synthetic dataset that captures the essential information of a training dataset, facilitating the training of accurate neural models. Its applications span various domains, including transfer learning, federated learning, and neural architecture search. The most popular methods for constructing the synthetic data rely on matching the convergence properties of training the model with the synthetic dataset and the training dataset. However, using the empirical loss as the criterion must be thought of as auxiliary in the same sense that the training set is an approximate substitute for the population distribution, and the latter is the data of interest. Yet despite its popularity, an aspect that remains unexplored is the relationship of DD to its generalization, particularly across uncommon subgroups. That is, how can we ensure that a model trained on the synthetic dataset performs well when faced with samples from regions with low population density? Here, the representativeness and coverage of the dataset become salient over the guaranteed training error at inference. Drawing inspiration from distributionally robust optimization, we introduce an algorithm that combines clustering with the minimization of a risk measure on the loss to conduct DD. We provide a theoretical rationale for our approach and demonstrate its effective generalization and robustness across subgroups through numerical experiments.

We investigate a generalized form of submodular maximization, referred to as $k$-submodular maximization, with applications across the domains of social networks and machine learning. In this work, we propose the multilinear extension of $k$-submodular functions and unified Frank-Wolfe-type frameworks based on that. This continuous framework accommodates 1) monotone or non-monotone functions, and 2) various constraint types including matroid constraints, knapsack constraints, and their combinations. Notably, we attain an asymptotically optimal $1/2$-approximation for monotone $k$-submodular maximization problems with knapsack constraints, surpassing previous $1/3$-approximation results, and a factor-$1/3$ approximation for non-monotone $k$-submodular maximization problems with knapsack constraints and matroid constraints which outperforms previous $0.245$-approximation results. The foundation for our analysis stems from new insights into specific linear and monotone properties pertaining to the multilinear extension.

Combinatorial optimization (CO) is a fundamental tool in many fields. Many neural combinatorial optimization (NCO) methods have been proposed to solve CO problems.However, existing NCO methods typically require significant computational and storage resources, and face challenges in maintaining robustness to distribution shifts between training and test data.To address these issues, we model CO instances into probability measures, and introduce Wasserstein-based metrics to quantify the difference between CO instances. We then leverage a popular data compression technique, \emph{coreset}, to construct a small-size proxy for the original large dataset.However, the time complexity of constructing a coreset is linearly dependent on the size of the dataset. Consequently, it becomes challenging when datasets are particularly large.Further, we accelerate the coreset construction by adapting it to the merge-and-reduce framework, enabling parallel computing. Additionally, we prove that our coreset is a good representation in theory.{Subsequently}, to speed up the training process for existing NCO methods, we propose an efficient training framework based on the coreset technique. We train the model on a small-size coreset rather than on the full dataset, and thus save substantial computational and storage resources. Inspired by hierarchical Gonzalez’s algorithm, our coreset method is designed to capture the diversity of the dataset, which consequently improves robustness to distribution shifts.Finally, experimental results demonstrate that our training framework not only enhances robustness to distribution shifts but also achieves better performance with reduced resource requirements.

Are score function estimators a viable approach to learning with $k$-subset sampling? Sampling $k$-subsets is a fundamental operation that is not amenable to differentiable parametrization, impeding gradient-based optimization. Previous work has favored approximate pathwise gradients or relaxed sampling, dismissing score function estimators because of their high variance. Inspired by the success of score function estimators in variational inference and reinforcement learning, we revisit them for $k$-subset sampling. We demonstrate how to efficiently compute the distribution's score function using a discrete Fourier transform and reduce the estimator's variance with control variates. The resulting estimator provides both $k$-hot samples and unbiased gradient estimates while being applicable to non-differentiable downstream models, unlike existing methods. We validate our approach experimentally and find that it produces results comparable to those of recent state-of-the-art pathwise gradient estimators across a range of tasks.

Recent studies have introduced various approaches for prompt-tuning black-box vision-language models, referred to as black-box prompt-tuning (BBPT). While BBPT has demonstrated considerable potential, it is often found that many existing methods require an excessive number of queries (i.e., function evaluations), which poses a significant challenge in real-world scenarios where the number of allowed queries is limited. To tackle this issue, we propose Zeroth-order Intrinsic-dimensional Prompt-tuning (ZIP), a novel approach that enables efficient and robust prompt optimization in a purely black-box setting. The key idea of ZIP is to reduce the problem dimensionality and the variance of zeroth-order gradient estimates, such that the training is done fast with far less queries. We achieve this by re-parameterizing prompts in low-rank representations and designing intrinsic-dimensional clipping of estimated gradients. We evaluate ZIP on 13+ vision-language tasks in standard benchmarks and show that it achieves an average improvement of approximately 6% in few-shot accuracy and 48% in query efficiency compared to the best-performing alternative BBPT methods, establishing a new state of the art. Our ablation analysis further shows that the proposed clipping mechanism is robust and nearly optimal, without the need to manually select the clipping threshold, matching the result of expensive hyperparameter search.

In this paper, we explore the two-point zeroth-order gradient estimator and identify the distribution of random perturbations that minimizes the estimator's asymptotic variance as the perturbation stepsize tends to zero. We formulate it as a constrained functional optimization problem over the space of perturbation distributions. Our findings reveal that such desired perturbations can align directionally with the true gradient, instead of maintaining a fixed length. While existing research has largely focused on fixed-length perturbations, the potential advantages of directional alignment have been overlooked. To address this gap, we delve into the theoretical and empirical properties of the directionally aligned perturbation (DAP) scheme, which adaptively offers higher accuracy along critical directions. Additionally, we provide a convergence analysis for stochastic gradient descent using $\delta$-unbiased random perturbations, extending existing complexity bounds to a wider range of perturbations. Through empirical evaluations on both synthetic problems and practical tasks, we demonstrate that DAPs outperform traditional methods under specific conditions.

Deploying complex machine learning models on resource-constrained devices is challenging due to limited computational power, memory, and model retrainability. To address these limitations, a hybrid system can be established by augmenting the local model with a server-side model, where samples are selectively deferred by a rejector and then sent to the server for processing. The hybrid system enables efficient use of computational resources while minimizing the overhead associated with server usage. The recently proposed Learning to Help (L2H) model proposed training a server model given a fixed local (client) model. This differs from the Learning to Defer (L2D) framework which trains the client for a fixed (expert) server. In both L2D and L2H, the training includes learning a rejector at the client to determine when to query the server. In this work, we extend the L2H model from binary to multi-class classification problems and demonstrate its applicability in a number of different scenarios of practical interest in which access to the server may be limited by cost, availability, or policy. We derive a stage-switching surrogate loss function that is differentiable, convex, and consistent with the Bayes rule corresponding to the 0-1 loss for the L2H model. Experiments show that our proposed methods offer an efficient and practical solution for multi-class classification in resource-constrained environments.

Embodied Instruction Following (EIF) requires agents to complete human instruction by interacting objects in complicated surrounding environments. Conventional methods directly consider the sparse human instruction to generate action plans for agents, which usually fail to achieve human goals because of the instruction incoherence in action descriptions. On the contrary, we propose ThinkBot that reasons the thought chain in human instruction to recover the missing action descriptions, so that the agent can successfully complete human goals by following the coherent instruction. Specifically, we first design an instruction completer based on large language models to recover the missing actions with interacted objects between consecutive human instruction, where the perceived surrounding environments and the completed sub-goals are considered for instruction completion. Based on the partially observed scene semantic maps, we present an object localizer to infer the position of interacted objects and the related Bayesian uncertainty for close-loop planning. Extensive experiments in the simulated environment show that our ThinkBot outperforms the state-of-the-art EIF methods by a sizable margin in both success rate and execution efficiency. Project page: https://guanxinglu.github.io/thinkbot/.

Decentralized training of deep neural networks has attracted significant attention for its theoretically superior scalability compared to synchronous data-parallel methods like All-Reduce. However, realizing this potential in multi-node training is challenging due to the complex design space that involves communication topologies, computation patterns, and optimization algorithms. This paper identifies three key factors that can lead to speedups over All-Reduce training and constructs a runtime model to determine when and how decentralization can shorten the per-iteration runtimes. To support the decentralized training of transformer-based models, we introduce a decentralized Adam algorithm that overlaps communications with computations, prove its convergence, and propose an accumulation technique to mitigate the high variance caused by small local batch sizes. We deploy our solution in clusters with up to 64 GPUs, demonstrating its practical advantages in both runtime and generalization performance under a fixed iteration budget.The experiment code is open-source at https://github.com/WangZesen/Decentralized-Training-Exp, and the extension code is open-source at https://github.com/WangZesen/Decent-DP.

Distributed training methods are crucial for large language models (LLMs). However, existing distributed training methods often suffer from communication bottlenecks, stragglers, and limited elasticity, particularly in heterogeneous or large-scale environments. Local SGD methods have been proposed to address these issues, but their effectiveness remains limited to small-scale training due to additional memory overhead and lack of concerns on efficiency and stability. To tackle these issues, we propose EDiT, an innovative Efficient Distributed Training method that combines a tailored Local SGD approach with model sharding techniques to enhance large-scale training efficiency. EDiT performs layer-wise parameter synchronization during forward pass, reducing communication and memory overhead and enabling overlap. Besides, EDiT employs a pseudo gradient penalty strategy to suppress loss spikes, which ensures training stability and improves performance. Additionally, we introduce A-EDiT, a fully asynchronous variant of EDiT that accommodates heterogeneous clusters. Building on EDiT/A-EDiT, we conduct a series of experiments to validate large-scale asynchronous training for LLMs, accompanied by comprehensive analyses. Experimental results demonstrate the superior performance of EDiT/A-EDiT, establishing them as robust solutions for distributed LLM training in diverse computational ecosystems. The code is available at Atorch codebase: https://github.com/intelligent-machine-learning/atorch/tree/main/atorch/local_sgd.

The \textbf{i}nexact \textbf{s}tochastic \textbf{p}roximal \textbf{p}oint \textbf{a}lgorithm (isPPA) is popular for solving stochastic composite optimization problems with many applications in machine learning. While the convergence theory of the (inexact) PPA has been well established, the known convergence guarantees of isPPA require restrictive assumptions. In this paper, we establish the stability and almost sure convergence of isPPA under mild assumptions, where smoothness and (restrictive) strong convexity of the objective function are not required. Imposing a local Lipschitz condition on component functions and a quadratic growth condition on the objective function, we establish last-iterate iteration complexity bounds of isPPA regarding the distance to the solution set and the Karush–Kuhn–Tucker (KKT) residual. Moreover, we show that the established iteration complexity bounds are tight up to a constant by explicitly analyzing the bounds for the regularized Fr\'echet mean problem. We further validate the established convergence guarantees of isPPA by numerical experiments.

In finite-sum optimization problems, the sample orders for parameter updates can significantly influence the convergence rate of optimization algorithms. While numerous sample ordering techniques have been proposed in the context of single-objective optimization, the problem of sample ordering in finite-sum multi-objective optimization has not been thoroughly explored. To address this gap, we propose a sample ordering method called JoGBa, which finds the sample orders for multiple objectives by jointly performing online vector balancing on the gradients of all objectives. Our theoretical analysis demonstrates that this approach outperforms the standard baseline of random ordering and accelerates the convergence rate for the MGDA algorithm. Empirical evaluation across various datasets with different multi-objective optimization algorithms further demonstrates that JoGBa can achieve faster convergence and superior final performance than other data ordering strategies.

Offline meta reinforcement learning (OMRL) has emerged as a promising approach for interaction avoidance and strong generalization performance by leveraging pre-collected data and meta-learning techniques. Previous context-based approaches predominantly rely on the intuition that alternating optimization between the context encoder and the policy can lead to performance improvements, as long as the context encoder follows the principle of maximizing the mutual information between the task variable $M$ and its latent representation $Z$ ($I(Z;M)$) while the policy adopts the standard offline reinforcement learning (RL) algorithms conditioning on the learned task representation.Despite promising results, the theoretical justification of performance improvements for such intuition remains underexplored.Inspired by the return discrepancy scheme in the model-based RL field, we find that the previous optimization framework can be linked with the general RL objective of maximizing the expected return, thereby explaining performance improvements. Furthermore, after scrutinizing this optimization framework, we observe that the condition for monotonic performance improvements does not consider the variation of the task representation. When these variations are considered, the previously established condition may no longer be sufficient to ensure monotonicity, thereby impairing the optimization process.We name this issue \underline{task representation shift} and theoretically prove that the monotonic performance improvements can be guaranteed with appropriate context encoder updates.We use different settings to rein in the task representation shift on three widely adopted training objectives concerning maximizing $I(Z;M)$ across different data qualities.Empirical results show that reining in the task representation shift can indeed improve performance.Our work opens up a new avenue for OMRL, leading to a better understanding between the task representation and performance improvements.

Offline reinforcement learning (RL) aims to optimize policies under pre-collected data, without requiring any further interactions with the environment. Derived from imitation learning, Behavior cloning (BC) is extensively utilized in offline RL for its simplicity and effectiveness. Although BC inherently avoids out-of-distribution deviations, it lacks the ability to discern between high and low-quality data, potentially leading to sub-optimal performance when facing with poor-quality data. Current offline RL algorithms attempt to enhance BC by incorporating value estimation, yet often struggle to effectively balance these two critical components, specifically the alignment between the behavior policy and the pre-trained value estimations under in-sample offline data. To address this challenge, we propose the Value-aligned Behavior Cloning via Bi-level Optimization (VACO), a novel bi-level framework that seamlessly integrates an inner loop for weighted supervised behavior cloning (BC) with an outer loop dedicated to value alignment. In this framework, the inner loop employs a meta-scoring network to evaluate and appropriately weight each training sample, while the outer loop maximizes value estimation for alignment with controlled noise to facilitate limited exploration. This bi-level structure allows VACO to identify the optimal weighted BC policy, ultimately maximizing the expected estimated return conditioned on the learned value function. We conduct a comprehensive evaluation of VACO across a variety of continuous control benchmarks in offline RL, where it consistently achieves superior performance compared to existing state-of-the-art methods.

Offline reinforcement learning (RL) is becoming critical in risk-sensitive areas such as finance and autonomous driving, where incorrect decisions can lead to substantial financial loss or compromised safety. However, traditional risk-sensitive offline RL methods often struggle with accurately assessing risk, with minor errors in the estimated return potentially causing significant inaccuracies of risk estimation. These challenges are intensified by distribution shifts inherent in offline RL. To mitigate these issues, we propose a model risk-sensitive offline RL framework designed to minimize the worst-case of risks across a set of plausible alternative scenarios rather than solely focusing on minimizing estimated risk. We present a critic-ensemble criterion method that identifies the plausible alternative scenarios without introducing additional hyperparameters. We also incorporate the learned Fourier feature framework and the IQN framework to address spectral bias in neural networks, which can otherwise lead to severe errors in calculating model risk. Our experiments in finance and self-driving scenarios demonstrate that the proposed framework significantly reduces risk, by $11.2\%$ to $18.5\%$, compared to the most outperforming risk-sensitive offline RL baseline, particularly in highly uncertain environments.

Offline reinforcement learning (RL) aims to learn from static datasets and thus faces the challenge of value estimation errors for out-of-distribution actions. The in-sample learning scheme addresses this issue by performing implicit TD backups that does not query the values of unseen actions. However, pre-existing in-sample value learning and policy extraction methods suffer from over-regularization, limiting their performance on suboptimal or compositional datasets. In this paper, we analyze key factors in in-sample learning that might potentially hinder the use of a milder constraint. We propose Actor-Critic with Temperature adjustment and In-sample Value Ensemble (ACTIVE), a novel in-sample offline RL algorithm that leverages an ensemble of $V$-functions for critic training and adaptively adjusts the constraint level using dual gradient descent. We theoretically show that the $V$-ensemble suppresses the accumulation of initial value errors, thereby mitigating overestimation. Our experiments on the D4RL benchmarks demonstrate that ACTIVE alleviates overfitting of value functions and outperforms existing in-sample methods in terms of learning stability and policy optimality.

Offline reinforcement learning (RL) seeks to learn optimal policies from static datasets without interacting with the environment. A common challenge is handling multi-modal action distributions, where multiple behaviours are represented in the data. Existing methods often assume unimodal behaviour policies, leading to suboptimal performance when this assumption is violated. We propose weighted imitation Learning on One Mode (LOM), a novel approach that focuses on learning from a single, promising mode of the behaviour policy. By using a Gaussian mixture model to identify modes and selecting the best mode based on expected returns, LOM avoids the pitfalls of averaging over conflicting actions. Theoretically, we show that LOM improves performance while maintaining simplicity in policy learning. Empirically, LOM outperforms existing methods on standard D4RL benchmarks and demonstrates its effectiveness in complex, multi-modal scenarios.

Hierarchical reinforcement learning (HRL) has the potential to solve complex long horizon tasks using temporal abstraction and increased exploration. However, hierarchical agents are difficult to train due to inherent non-stationarity. We present primitive enabled adaptive relabeling (PEAR), a two-phase approach where we first perform adaptive relabeling on a few expert demonstrations to generate efficient subgoal supervision, and then jointly optimize HRL agents by employing reinforcement learning (RL) and imitation learning (IL). We perform theoretical analysis to bound the sub-optimality of our approach and derive a joint optimization framework using RL and IL. Since PEAR utilizes only a few expert demonstrations and considers minimal limiting assumptions on the task structure, it can be easily integrated with typical off-policy \RL algorithms to produce a practical HRL approach. We perform extensive experiments on challenging environments and show that PEAR is able to outperform various hierarchical and non-hierarchical baselines and achieve upto 80% success rates in complex sparse robotic control tasks where other baselines typically fail to show significant progress. We also perform ablations to thoroughly analyze the importance of our various design choices. Finally, we perform real world robotic experiments on complex tasks and demonstrate that PEAR consistently outperforms the baselines.

Many time series classification tasks, where labels vary over time, are affected by label noise that also varies over time. Such noise can cause label quality to improve, worsen, or periodically change over time. We first propose and formalize temporal label noise, an unstudied problem for sequential classification of time series. In this setting, multiple labels are recorded over time while being corrupted by a time-dependent noise function. We first demonstrate the importance of modeling the temporal nature of the label noise function and how existing methods will consistently underperform. We then propose methods to train noise-tolerant classifiers by estimating the temporal label noise function directly from data. We show that our methods lead to state-of-the-art performance under diverse types of temporal label noise on real-world datasets.

Humans can leverage both symbolic reasoning and intuitive responses. In contrast, reinforcement learning policies are typically encoded in either opaque systems like neural networks or symbolic systems that rely on predefined symbols and rules. This disjointed approach severely limits the agents’ capabilities, as they often lack either the flexible low-level reaction characteristic of neural agents or the interpretable reasoning of symbolic agents. To overcome this challenge, we introduce BlendRL, a neuro-symbolic RL framework that harmoniously integrates both paradigms. We empirically demonstrate that BlendRL agents outperform both neural and symbolic baselines in standard Atari environments, and showcase their robustness to environmental changes. Additionally, we analyze the interaction between neural and symbolic policies, illustrating how their hybrid use helps agents overcome each other's limitations.

Model-based reinforcement learning (RL) offers a solution to the data inefficiency that plagues most model-free RL algorithms. However, learning a robust world model often requires complex and deep architectures, which are computationally expensive and challenging to train. Within the world model, sequence models play a critical role in accurate predictions, and various architectures have been explored, each with its own challenges. Currently, recurrent neural network (RNN)-based world models struggle with vanishing gradients and capturing long-term dependencies. Transformers, on the other hand, suffer from the quadratic memory and computational complexity of self-attention mechanisms, scaling as $O(n^2)$, where $n$ is the sequence length.To address these challenges, we propose a state space model (SSM)-based world model, Drama, specifically leveraging Mamba, that achieves $O(n)$ memory and computational complexity while effectively capturing long-term dependencies and enabling efficient training with longer sequences. We also introduce a novel sampling method to mitigate the suboptimality caused by an incorrect world model in the early training stages. Combining these techniques, Drama achieves a normalised score on the Atari100k benchmark that is competitive with other state-of-the-art (SOTA) model-based RL algorithms, using only a 7 million-parameter world model. Drama is accessible and trainable on off-the-shelf hardware, such as a standard laptop. Our code is available at https://github.com/realwenlongwang/Drama.git.

We argue that the negative transfer problem occurring when the new task to learn arrives is an important problem that needs not be overlooked when developing effective Continual Reinforcement Learning (CRL) algorithms. Through comprehensive experimental validation, we demonstrate that such issue frequently exists in CRL and cannot be effectively addressed by several recent work on either mitigating plasticity loss of RL agents or enhancing the positive transfer in CRL scenario. To that end, we develop Reset & Distill (R&D), a simple yet highly effective baseline method, to overcome the negative transfer problem in CRL. R&D combines a strategy of resetting the agent's online actor and critic networks to learn a new task and an offline learning step for distilling the knowledge from the online actor and previous expert's action probabilities. We carried out extensive experiments on long sequence of Meta World tasks and show that our simple baseline method consistently outperforms recent approaches, achieving significantly higher success rates across a range of tasks. Our findings highlight the importance of considering negative transfer in CRL and emphasize the need for robust strategies like R&D to mitigate its detrimental effects.

We introduce AGSA, an Agent-Gated Shared Autonomy framework that learns from high-level human feedback to tackle the challenges of reward-free training, safe exploration, and imperfect low-level human control. Recent human-in-the loop learning methods enable human participants to intervene a learning agent’s control and provide online demonstrations. Nonetheless, these methods rely heavily on perfect human interactions, including accurate human-monitored intervention decisions and near-optimal human demonstrations. AGSA employs a dedicated gating agent to determine when to switch control, thereby reducing the need of constant human monitoring. To obtain a precise and foreseeable gating agent, AGSA trains a long-term gating value function from human evaluative feedback on the gating agent’s intervention requests and preference feedback on pairs of human intervention trajectories. Instead of relying on potentially suboptimal human demonstrations, the learning agent is trained using control-switching signals from the gating agent. We provide theoretical insights on performance bounds that respectively describe the ability of the two agents. Experiments are conducted with both simulated and real human participants at different skill levels in challenging continuous control environments. Comparative results highlight that AGSA achieves significant improvements over previous human-in-the-loop learning methods in terms of training safety, policy performance, and user-friendliness.

RAG systems consist of multiple modules to work together. However, these modules are usually separately trained. We argue that a system like RAG that incorporates multiple modules should be jointly optimized to achieve optimal performance. To demonstrate this, we design a specific pipeline called SmartRAG that includes a policy network and a retriever. The policy network can serve as 1) a decision maker that decides when to retrieve, 2) a query rewriter to generate a query most suited to the retriever and 3) an answer generator that produces the final response with/without the observations. We then propose to jointly optimize the whole system using a reinforcement learning algorithm, with the reward designed to encourage the system to achieve the highest performance with minimal retrieval cost. When jointly optimized, each module can be aware of how other modules are working and thus find the best way to work together as a complete system. Empirical results demonstrate that the jointly optimized system can achieve better performance than separately optimized counterparts.

We study reward models for long-horizon manipulation by learning from action-free videos and language instructions, which we term the visual-instruction correlation (VIC) problem. Existing VIC methods face challenges in learning rewards for long-horizon tasks due to their lack of sub-stage awareness, difficulty in modeling task complexities, and inadequate object state estimation. To address these challenges,we introduce VICtoR, a novel hierarchical VIC reward model capable of providing effective reward signals for long-horizon manipulation tasks. Trained solely on primitive motion demonstrations, VICtoR effectively provides precise reward signals for long-horizon tasks by assessing task progress at various stages using a novel stage detector and motion progress evaluator. We conducted extensive experiments in both simulated and real-world datasets. The results suggest that VICtoR outperformed the best existing methods, achieving a 43% improvement in success rates for long-horizon tasks. Our project page can be found at https://cmlab-victor.github.io/cmlab-vicotor.github.io/.

Recent advances in CV and NLP have been largely driven by scaling up the number of network parameters, despite traditional theories suggesting that larger networks are prone to overfitting.These large networks avoid overfitting by integrating components that induce a simplicity bias, guiding models toward simple and generalizable solutions. However, in deep RL, designing and scaling up networks have been less explored.Motivated by this opportunity, we present SimBa, an architecture designed to scale up parameters in deep RL by injecting a simplicity bias. SimBa consists of three components: (i) an observation normalization layer that standardizes inputs with running statistics, (ii) a residual feedforward block to provide a linear pathway from the input to output, and (iii) a layer normalization to control feature magnitudes. By scaling up parameters with SimBa, the sample efficiency of various deep RL algorithms—including off-policy, on-policy, and unsupervised methods—is consistently improved.Moreover, solely by integrating SimBa architecture into SAC, it matches or surpasses state-of-the-art deep RL methods with high computational efficiency across DMC, MyoSuite, and HumanoidBench.These results demonstrate SimBa's broad applicability and effectiveness across diverse RL algorithms and environments.

Deep Reinforcement Learning (RL) is well known for being highly sensitive to hyperparameters, requiring practitioners substantial efforts to optimize them for the problem at hand. This also limits the applicability of RL in real-world scenarios. In recent years, the field of automated Reinforcement Learning (AutoRL) has grown in popularity by trying to address this issue. However, these approaches typically hinge on additional samples to select well-performing hyperparameters, hindering sample-efficiency and practicality. Furthermore, most AutoRL methods are heavily based on already existing AutoML methods, which were originally developed neglecting the additional challenges inherent to RL due to its non-stationarities. In this work, we propose a new approach for AutoRL, called _Adaptive $Q$-Network_ (AdaQN), that is tailored to RL to take into account the non-stationarity of the optimization procedure without requiring additional samples. AdaQN learns several $Q$-functions, each one trained with different hyperparameters, which are updated online using the $Q$-function with the smallest approximation error as a shared target. Our selection scheme simultaneously handles different hyperparameters while coping with the non-stationarity induced by the RL optimization procedure and being orthogonal to any critic-based RL algorithm. We demonstrate that AdaQN is theoretically sound and empirically validate it in MuJoCo control problems and Atari $2600$ games, showing benefits in sample-efficiency, overall performance, robustness to stochasticity and training stability. Our code is available at *https://github.com/theovincent/AdaDQN*.

In this paper, we introduce a simple yet effective reward dimension reduction method to tackle the scalability challenges of multi-objective reinforcement learning algorithms. While most existing approaches focus on optimizing two to four objectives, their abilities to scale to environments with more objectives remain uncertain. Our method uses a dimension reduction approach to enhance learning efficiency and policy performance in multi-objective settings. While most traditional dimension reduction methods are designed for static datasets, our approach is tailored for online learning and preserves Pareto-optimality after transformation. We propose a new training and evaluation framework for reward dimension reduction in multi-objective reinforcement learning and demonstrate the superiority of our method in environments including one with sixteen objectives, significantly outperforming existing online dimension reduction methods.

In practical applications, the underlying constraint knowledge is often unknown and difficult to specify. To address this issue, recent advances in Inverse Constrained Reinforcement Learning (ICRL) have focused on inferring these constraints from expert demonstrations. However, the ICRL approach typically characterizes constraint learning as a tri-level optimization problem, which is inherently complex due to its interdependent variables and multiple layers of optimization.Considering these challenges, a critical question arises: *Can we implicitly embed constraint signals into reward functions and effectively solve this problem using a classic reward inference algorithm?* The resulting method, known as Inverse Reward Correction (IRC), merits investigation. In this work, we conduct a theoretical analysis comparing the sample complexities of both solvers. Our findings confirm that the IRC solver achieves lower sample complexity than its ICRL counterpart.Nevertheless, this reduction in complexity comes at the expense of generalizability. Specifically, in the target environment, the reward correction terms may fail to guarantee the safety of the resulting policy, whereas this issue can be effectively mitigated by transferring the constraints via the ICRL solver. Advancing our inquiry, we investigate conditions under which the ICRL solver ensures $\epsilon$-optimality when transferring to new environments. Empirical results across various environments validate our theoretical findings, underscoring the nuanced trade-offs between complexity reduction and generalizability in safety-critical applications.

Generative modeling of crystal data distribution is an important yet challenging task due to the unique periodic physical symmetry of crystals. Diffusion-based methods have shown early promise in modeling crystal distribution. More recently, Bayesian Flow Networks were introduced to aggregate noisy latent variables, resulting in a variance-reduced parameter space that has been shown to be advantageous for modeling Euclidean data distributions with structural constraints (Song, et al.,2023). Inspired by this, we seek to unlock its potential for modeling variables located in non-Euclidean manifolds e.g. those within crystal structures, by overcoming challenging theoretical issues. We introduce CrysBFN, a novel crystal generation method by proposing a periodic Bayesian flow, which essentially differs from the original Gaussian-based BFN by exhibiting non-monotonic entropy dynamics. To successfully realize the concept of periodic Bayesian flow, CrysBFN integrates a new entropy conditioning mechanism and empirically demonstrates its significance compared to time-conditioning. Extensive experiments over both crystal ab initio generation and crystal structure prediction tasks demonstrate the superiority of CrysBFN, which consistently achieves new state-of-the-art on all benchmarks. Surprisingly, we found that CrysBFN enjoys a significant improvement in sampling efficiency, e.g., 200x speedup (10 v.s. 2000 steps network forwards) compared with previous Diffusion-based methods on MP-20 dataset.

Following its success for vision and text, the "foundation model" (FM) paradigm—pretraining large models on massive data, then fine-tuning on target tasks—has rapidly expanded to domains in the sciences, engineering, healthcare, and beyond. Has this achieved what the original FMs accomplished, i.e. the supplanting of traditional supervised learning in their domains? To answer we look at three modalities—genomics, satellite imaging, and time series—with multiple recent FMs and compare them to a standard supervised learning workflow: model development, hyperparameter tuning, and training, all using only data from the target task. Across these three specialized domains, we find that it is consistently possible to train simple supervised models—no more complicated than a lightly modified wide ResNet or UNet—that match or even outperform the latest foundation models. Our work demonstrates that the benefits of large-scale pretraining have yet to be realized in many specialized areas, reinforces the need to compare new FMs to strong, well-tuned baselines, and introduces two new, easy-to-use, open-source, and automated workflows for doing so.

We consider the problem of imitation learning under misspecification: settings where the learner is fundamentally unable to replicate expert behavior everywhere. This is often true in practice due to differences in observation space and action space expressiveness (e.g. perceptual or morphological differences between robots and humans). Given the learner must make some mistakes in the misspecified setting, interaction with the environment is fundamentally required to figure out which mistakes are particularly costly and lead to compounding errors. However, given the computational cost and safety concerns inherent in interaction, we'd like to perform as little of it as possible while ensuring we've learned a strong policy. Accordingly, prior work has proposed a flavor of efficient inverse reinforcement learning algorithms that merely perform a computationally efficient local search procedure with strong guarantees in the realizable setting. We first prove that under a novel structural condition we term reward-agnostic policy completeness, these sorts of local-search based IRL algorithms are able to avoid compounding errors. We then consider the question of where we should perform local search in the first place, given the learner may not be able to "walk on a tightrope" as well as the expert in the misspecified setting. We prove that in the misspecified setting, it is beneficial to broaden the set of states on which local search is performed to include those reachable by good policies the learner can actually play. We then experimentally explore a variety of sources of misspecification and how offline data can be used to effectively broaden where we perform local search from.

Designing incentives for an adapting population is a ubiquitous problem in a wide array of economic applications and beyond. In this work, we study how to design additional rewards to steer multi-agent systems towards desired policies \emph{without} prior knowledge of the agents' underlying learning dynamics. Motivated by the limitation of existing works, we consider a new and general category of learning dynamics called \emph{Markovian agents}. We introduce a model-based non-episodic Reinforcement Learning (RL) formulation for our steering problem. Importantly, we focus on learning a \emph{history-dependent} steering strategy to handle the inherent model uncertainty about the agents' learning dynamics. We introduce a novel objective function to encode the desiderata of achieving a good steering outcome with reasonable cost. Theoretically, we identify conditions for the existence of steering strategies to guide agents to the desired policies. Complementing our theoretical contributions, we provide empirical algorithms to approximately solve our objective, which effectively tackles the challenge in learning history-dependent strategies. We demonstrate the efficacy of our algorithms through empirical evaluations.

Centralized Training and Decentralized Execution (CTDE) is a widely adopted paradigm to solve cooperative multi-agent reinforcement learning (MARL) problems. Despite the successes achieved with CTDE, partial observability still limits cooperation among agents. While previous studies have attempted to overcome this challenge through communication, direct information exchanges could be restricted and introduce additional constraints. Alternatively, if an agent can infer the global information solely from local observations, it can obtain a global view without the need for communication. To this end, we propose the Multi-Agent Masked Auto-Encoder (MA$^2$E), which utilizes the masked auto-encoder architecture to infer the information of other agents from partial observations. By employing masking to learn to reconstruct global information, MA$^2$E serves as an inference module for individual agents within the CTDE framework. MA$^2$E can be easily integrated into existing MARL algorithms and has been experimentally proven to be effective across a wide range of environments and algorithms.

Restless multi-armed bandits (RMAB) has been widely used to model constrained sequential decision making problems, where the state of each restless arm evolves according to a Markov chain and each state transition generates a scalar reward. However, the success of RMAB crucially relies on the availability and quality of reward signals. Unfortunately, specifying an exact reward function in practice can be challenging and even infeasible. In this paper, we introduce Pref-RMAB, a new RMAB model in the presence of preference signals, where the decision maker only observes pairwise preference feedback rather than scalar reward from the activated arms at each decision epoch. Preference feedback, however, arguably contains less information than the scalar reward, which makes Pref-RMAB seemingly more difficult. To address this challenge, we present a direct online preference learning (DOPL) algorithm for Pref-RMAB to efficiently explore the unknown environments, adaptively collect preference data in an online manner, and directly leverage the preference feedback for decision-makings. We prove that DOPL yields a sublinear regret. To our best knowledge, this is the first algorithm to ensure $\tilde{\mathcal{O}}(\sqrt{T\ln T})$ regret for RMAB with preference feedback. Experimental results further demonstrate the effectiveness of DOPL.

Action-constrained reinforcement learning (ACRL) is a generic framework for learning control policies with zero action constraint violation, which is required by various safety-critical and resource-constrained applications. The existing ACRL methods can typically achieve favorable constraint satisfaction but at the cost of either high computational burden incurred by the quadratic programs (QP) or increased architectural complexity due to the use of sophisticated generative models. In this paper, we propose a generic and computationally efficient framework that can adapt a standard unconstrained RL method to ACRL through two modifications: (i) To enforce the action constraints, we leverage the classic acceptance-rejection method, where we treat the unconstrained policy as the proposal distribution and derive a modified policy with feasible actions. (ii) To improve the acceptance rate of the proposal distribution, we construct an augmented two-objective Markov decision process (MDP), which include additional self-loop state transitions and a penalty signal for the rejected actions. This augmented MDP incentives the learned policy to stay close to the feasible action sets. Through extensive experiments in both robot control and resource allocation domains, we demonstrate that the proposed framework enjoys faster training progress, better constraint satisfaction, and a lower action inference time simultaneously than the state-of-the-art ACRL methods. We have made the source code publicly available to encourage further research in this direction.

Large language models (LLMs) are trained on extensive text data to gain general comprehension capability. Current LLM agents leverage this ability to make zero- or few-shot decisions without reinforcement learning (RL) but fail in making optimal decisions, as LLMs inherently perform next-token prediction rather than maximizing rewards. In contrast, agents trained via RL could make optimal decisions but require extensive environmental interaction. In this work, we develop an algorithm that combines the zero-shot capabilities of LLMs with the optimal decision-making of RL, referred to as the Model-based LLM Agent with Q-Learning (MLAQ). MLAQ employs Q-learning to derive optimal policies from transitions within memory. However, unlike RL agents that collect data from environmental interactions, MLAQ constructs an imagination space fully based on LLM to perform imaginary interactions for deriving zero-shot policies. Our proposed UCB variant generates high-quality imaginary data through interactions with the LLM-based world model, balancing exploration and exploitation while ensuring a sub-linear regret bound. Additionally, MLAQ incorporates a mixed-examination mechanism to filter out incorrect data. We evaluate MLAQ in benchmarks that present significant challenges for existing LLM agents. Results show that MLAQ achieves a optimal rate of over 90\% in tasks where other methods struggle to succeed. Additional experiments are conducted to reach the conclusion that introducing model-based RL into LLM agents shows significant potential to improve optimal decision-making ability. Our interactive website is available at http://mlaq.site.

In response to the call for agent-based solutions that leverage the ever-increasing capabilities of the deep models' ecosystem, we introduce a comprehensive solution for selecting appropriate models and subsequently planning a set of atomic actions to satisfy the end-users' instructions.Our system, Hive, operates over sets of models and, upon receiving natural language instructions, schedules and executes, explainable plans of atomic actions. These actions can involve one or more of the available models to achieve the overall task, while respecting end-users specific constraints. Hive is able to plan complex chains of actions while guaranteeing explainability, using an LLM-based formal logic backbone empowered by PDDL operations. We introduce the MuSE benchmark in order to offer a comprehensive evaluation of the multi-modal capabilities of agent systems. Our findings show that our framework redefines the state-of-the-art for task selection, outperforming other competing systems that plan operations across multiple models while offering transparency guarantees while fully adhering to user constraints.

Advancing safe autonomous systems through reinforcement learning (RL) requires robust benchmarks to evaluate performance, analyze methods, and assess agent competencies. Humans primarily rely on embodied visual perception to safely navigate and interact with their surroundings, making it a valuable capability for RL agents. However, existing vision-based 3D benchmarks only consider simple navigation tasks. To address this shortcoming, we introduce HASARD, a suite of diverse and complex tasks to HArness SAfe RL with Doom, requiring strategic decision-making, comprehending spatial relationships, and predicting the short-term future. HASARD features three difficulty levels and two action spaces. An empirical evaluation of popular baseline methods demonstrates the benchmark's complexity, unique challenges, and reward-cost trade-offs. Visualizing agent navigation during training with top-down heatmaps provides insight into a method's learning process. Incrementally training across difficulty levels offers an implicit learning curriculum. HASARD is the first safe RL benchmark to exclusively target egocentric vision-based learning, offering a cost-effective and insightful way to explore the potential and boundaries of current and future safe RL methods. The environments and baseline implementations are open-sourced.

To improve the efficiency of reinforcement learning (RL), we propose a novel asynchronous federated reinforcement learning (FedRL) framework termed AFedPG, which constructs a global model through collaboration among $N$ agents using policy gradient (PG) updates. To address the challenge of lagged policies in asynchronous settings, we design a delay-adaptive lookahead technique *specifically for FedRL* that can effectively handle heterogeneous arrival times of policy gradients. We analyze the theoretical global convergence bound of AFedPG, and characterize the advantage of the proposed algorithm in terms of both the sample complexity and time complexity. Specifically, our AFedPG method achieves $\mathcal{O}(\frac{{\epsilon}^{-2.5}}{N})$ sample complexity for global convergence at each agent on average. Compared to the single agent setting with $\mathcal{O}(\epsilon^{-2.5})$ sample complexity, it enjoys a linear speedup with respect to the number of agents. Moreover, compared to synchronous FedPG, AFedPG improves the time complexity from $\mathcal{O}(\frac{t_{\max}}{N})$ to $\mathcal{O}({\sum_{i=1}^{N} \frac{1}{t_{i}}})^{-1}$, where $t_{i}$ denotes the time consumption in each iteration at agent $i$, and $t_{\max}$ is the largest one. The latter complexity $\mathcal{O}({\sum_{i=1}^{N} \frac{1}{t_{i}}})^{-1}$ is always smaller than the former one, and this improvement becomes significant in large-scale federated settings with heterogeneous computing powers ($t_{\max}\gg t_{\min}$). Finally, we empirically verify the improved performance of AFedPG in four widely used MuJoCo environments with varying numbers of agents. We also demonstrate the advantages of AFedPG in various computing heterogeneity scenarios.

Multi-goal long-horizon problems are prevalent in real-world applications. The additional goal space introduced by multi-goal problems intensifies the spatial complexity of exploration; meanwhile, the long interaction sequences in long-horizon problems exacerbate the temporal complexity of exploration. Addressing the great exploration challenge posed by multi-goal long-horizon problems depends not only on the design of algorithms but also on the design of environments and the availability of demonstrations to assist in training. To facilitate the above research, we propose a multi-goal long-horizon Reinforcement Learning (RL) environment based on realistic fixed-wing UAV's velocity vector control, named VVC-Gym, and generate multiple demonstration sets of various quality. Through experimentation, we analyze the impact of different environment designs on training, assess the quantity and quality of demonstrations and their influence on training, and assess the effectiveness of various RL algorithms, providing baselines on VVC-Gym and its corresponding demonstrations. The results suggest that VVC-Gym is suitable for studying: (1) the influence of environment designs on addressing multi-goal long-horizon problems with RL. (2) the assistance that demonstrations can provide in overcoming the exploration challenges of multi-goal long-horizon problems. (3) the RL algorithm designs with the least possible impact from environment designs on the efficiency and effectiveness of training.

Time-sensitive machine learning benefits from Sequential Probability Ratio Test (SPRT), which provides an optimal stopping time for early classification of time series. However, in finite horizon scenarios, where input lengths are finite, determining the optimal stopping rule becomes computationally intensive due to the need for backward induction, limiting practical applicability. We thus introduce FIRMBOUND, an SPRT-based framework that efficiently estimates the solution to backward induction from training data, bridging the gap between optimal stopping theory and real-world deployment. It employs density ratio estimation and convex function learning to provide statistically consistent estimators for sufficient statistic and conditional expectation, both essential for solving backward induction; consequently, FIRMBOUND minimizes Bayes risk to reach optimality. Additionally, we present a faster alternative using Gaussian process regression, which significantly reduces training time while retaining low deployment overhead, albeit with potential compromise in statistical consistency. Experiments across independent and identically distributed (i.i.d.), non-i.i.d., binary, multiclass, synthetic, and real-world datasets show that FIRMBOUND achieves optimalities in the sense of Bayes risk and speed-accuracy tradeoff. Furthermore, it advances the tradeoff boundary toward optimality when possible and reduces decision-time variance, ensuring reliable decision-making. Code is included in the supplementary materials.

Learning rewards from preference feedback has become an important tool in the alignment of agentic models. Preference-based feedback, often implemented as a binary comparison between multiple completions, is an established method to acquire large-scale human feedback. However, human feedback in other contexts is often much more diverse. Such diverse feedback can better support the goals of a human annotator, and the simultaneous use of multiple sources might be mutually informative for the learning process or carry type-dependent biases for the reward learning process.Despite these potential benefits, learning from different feedback types has yet to be explored extensively.In this paper, we bridge this gap by enabling experimentation and evaluating multi-type feedback in a wide set of environments. We present a process to generate high-quality simulated feedback of six different types. Then, we implement reward models and downstream RL training for all six feedback types.Based on the simulated feedback, we investigate the use of types of feedback across ten RL environments and compare them to pure preference-based baselines. We show empirically that diverse types of feedback can be utilized and lead to strong reward modeling performance. This work is the first strong indicator of the potential of multi-type feedback for RLHF.

Large language models (LLMs) can generate code from examples without being limited to a DSL, but they lack search, as sampled programs are independent.In this paper, we use an LLM as a policy that generates lines of code and then join these lines of code to let the LLM implicitly estimate the value of each of these lines in its next iteration.We further guide the policy and value estimation by executing each line and annotating it with its results on the given examples. This allows us to search for programs within a single (expanding) prompt until a sound program is found, by letting the policy reason in both the syntactic (code) and semantic (execution) space.We evaluate within-prompt search on straight-line Python code generation using five benchmarks across different domains (strings, lists, and arbitrary Python programming problems).We show that the model uses the execution results to guide the search and that within-prompt search performs well at low token budgets.We also analyze how the model behaves as a policy and value, show that it can parallelize the search, and that it can implicitly backtrack over earlier generations.

Designing reward functions in Reinforcement Learning (RL) often demands significant task-specific expertise. Offline Preference-based Reinforcement Learning (PbRL) provides an effective alternative to address the complexity of reward design by learning policies from offline datasets that contain human preferences between trajectory pairs. Existing offline PbRL studies typically model a reward function by maximizing its likelihood of generating the observed human preferences. However, due to the varying number of samples within the limited dataset, less frequently compared trajectories exhibit greater uncertainty, which potentially leads to unreliable behaviors during reward and policy updates. To solve this issue, in this work, we introduce Uncertainty-Aware PbRL (UA-PbRL) to learn a distributional reward model and a risk-sensitive policy from an offline preference dataset. Our approach employs a Maximum A Posteriori (MAP) objective to update trajectory rewards and incorporates an informative prior to account for the uncertainties. Building upon this reward update, we propose a generative reward model to capture the reward distribution, utilizing the offline distributional Bellman operator and the Conditional Value-at-Risk (CVaR) metric to train a risk-sensitive policy. Experimental results demonstrate that UA-PbRL effectively identifies and avoids states with high uncertainty, facilitating risk-averse behaviors across various tasks, including robot control and language model alignment. The code is available at https://github.com/Jasonxu1225/UA-PbRL.

Process Reward Modeling (PRM) is critical for complex reasoning and decision-making tasks where the accuracy of intermediate steps significantly influences the overall outcome. Existing PRM approaches, primarily framed as classification problems, employ cross-entropy loss to independently evaluate each step's correctness. This method can lead to suboptimal reward distribution and does not adequately address the interdependencies among steps. To address these limitations, we introduce the Process Q-value Model (PQM), a novel framework that redefines PRM in the context of a Markov Decision Process. PQM optimizes Q-value rankings based on a novel comparative loss function, enhancing the model's ability to capture the intricate dynamics among sequential decisions. This approach provides a more granular and theoretically grounded methodology for process rewards. Our extensive empirical evaluations across various sampling policies, language model backbones, and multi-step reasoning benchmarks show that PQM outperforms classification-based PRMs. The effectiveness of the comparative loss function is highlighted in our comprehensive ablation studies, confirming PQM’s practical efficacy and theoretical advantage.

A popular approach to neurosymbolic AI involves mapping logic formulas to arithmetic circuits (computation graphs consisting of sums and products) and passing the outputs of a neural network through these circuits. This approach enforces symbolic constraints onto a neural network in a principled and end-to-end differentiable way. Unfortunately, arithmetic circuits are challenging to run on modern tensor accelerators as they exhibit a high degree of irregular sparsity. To address this limitation, we introduce knowledge layers (KLay), a new data structure to represent arithmetic circuits that can be efficiently parallelized on GPUs. Moreover, we contribute two algorithms used in the translation of traditional circuit representations to KLay and a further algorithm that exploits parallelization opportunities during circuit evaluations. We empirically show that KLay achieves speedups of multiple orders of magnitude over the state of the art, thereby paving the way towards scaling neurosymbolic AI to larger real-world applications.

Meta-learning aims to train models that can generalize to new tasks with limited labeled data by extracting shared features across diverse task datasets. Additionally, it accounts for prediction uncertainty during both training and evaluation, a concept known as uncertainty-aware meta-learning. Neural Process (NP) is a well-known uncertainty-aware meta-learning method that constructs implicit stochastic processes using parametric neural networks, enabling rapid adaptation to new tasks. However, existing NP methods face challenges in accommodating diverse input dimensions and learned features, limiting their broad applicability across regression tasks. To address these limitations and advance the utility of NP models as general regressors, we introduce Dimension Agnostic Neural Process (DANP). DANP incorporates Dimension Aggregator Block (DAB) to transform input features into a fixed-dimensional space, enhancing the model's ability to handle diverse datasets. Furthermore, leveraging the Transformer architecture and latent encoding layers, DANP learns a wider range of features that are generalizable across various tasks. Through comprehensive experimentation on various synthetic and practical regression tasks, we empirically show that DANP outperforms previous NP variations, showcasing its effectiveness in overcoming the limitations of traditional NP models and its potential for broader applicability in diverse regression scenarios.

Bayesian optimization (BO) is a powerful framework to optimize black-box expensive-to-evaluate functions via sequential interactions. In several important problems (e.g. drug discovery, circuit design, neural architecture search, etc.), though, such functions are defined over large $\textit{combinatorial and unstructured}$ spaces. This makes existing BO algorithms not feasible due to the intractable maximization of the acquisition function over these domains. To address this issue, we propose $\textbf{GameOpt}$, a novel game-theoretical approach to combinatorial BO. $\textbf{GameOpt}$ establishes a cooperative game between the different optimization variables, and selects points that are game $\textit{equilibria}$ of an upper confidence bound acquisition function. These are stable configurations from which no variable has an incentive to deviate$-$ analog to local optima in continuous domains. Crucially, this allows us to efficiently break down the complexity of the combinatorial domain into individual decision sets, making $\textbf{GameOpt}$ scalable to large combinatorial spaces. We demonstrate the application of $\textbf{GameOpt}$ to the challenging $\textit{protein design}$ problem and validate its performance on four real-world protein datasets. Each protein can take up to $20^{X}$ possible configurations, where $X$ is the length of a protein, making standard BO methods infeasible. Instead, our approach iteratively selects informative protein configurations and very quickly discovers highly active protein variants compared to other baselines.

Training a generative model with energy or unnormalized density functions is considered an important problem for physical systems such as molecules. This provides a path to train generative models to sample from the much desired Boltzmann distribution in situations of data scarcity. As of late, several generative frameworks have been proposed to target this problem. However, as we show in the following blog post, these methods have not been benchmarked sufficiently well against traditional Markov Chain Monte Carlo (MCMC) methods that are used to sample from energy functions. We take the example of two recent methods (IDEM and IEFM) and show that MCMC outperforms both methods in terms of number of energy evaluations and wall clock time on established baselines. With this, we suggest a “course correction” on the benchmarking of these models and comment on the utility and potential of generative models on these tasks.

Restricted Boltzmann Machines (RBMs) are powerful tools for modeling complex systems and extracting insights from data, but their training is hindered by the slow mixing of Markov Chain Monte Carlo (MCMC) processes, especially with highly structured datasets. In this study, we build on recent theoretical advances in RBM training and focus on the stepwise encoding of data patterns into singular vectors of the coupling matrix, significantly reducing the cost of generating new samples and evaluating the quality of the model, as well as the training cost in highly clustered datasets. The learning process is analogous to the thermodynamic continuous phase transitions observed in ferromagnetic models, where new modes in the probability measure emerge in a continuous manner. We leverage the continuous transitions in the training process to define a smooth annealing trajectory that enables reliable and computationally efficient log-likelihood estimates. This approach enables online assessment during training and introduces a novel sampling strategy called Parallel Trajectory Tempering (PTT) that outperforms previously optimized MCMC methods.To mitigate the critical slowdown effect in the early stages of training, we propose a pre-training phase. In this phase, the principal components are encoded into a low-rank RBM through a convex optimization process, facilitating efficient static Monte Carlo sampling and accurate computation of the partition function.Our results demonstrate that this pre-training strategy allows RBMs to efficiently handle highly structured datasets where conventional methods fail. Additionally, our log-likelihood estimation outperforms computationally intensive approaches in controlled scenarios, while the PTT algorithm significantly accelerates MCMC processes compared to conventional methods.

Many real-world datasets, such as healthcare, climate, and economics, are often collected as irregular time series, which poses challenges for accurate modeling. In this paper, we propose the Amortized Control of continuous State Space Model (ACSSM) for continuous dynamical modeling of time series for irregular and discrete observations. We first present a multi-marginal Doob's $h$-transform to construct a continuous dynamical system conditioned on these irregular observations. Following this, we introduce a variational inference algorithm with a tight evidence lower bound (ELBO), leveraging stochastic optimal control (SOC) theory to approximate the intractable Doob's $h$-transform and simulate the conditioned dynamics. To improve efficiency and scalability during both training and inference, ACSSM leverages auxiliary variable to flexibly parameterize the latent dynamics and amortized control. Additionally, it incorporates a simulation-free latent dynamics framework and a transformer-based data assimilation scheme, facilitating parallel inference of the latent states and ELBO computation. Through empirical evaluations across a variety of real-world datasets, ACSSM demonstrates superior performance in tasks such as classification, regression, interpolation, and extrapolation, while maintaining computational efficiency.

Time-series forecasting is a challenging problem that traditionally requires specialized models custom-trained for the specific task at hand. Recently, inspired by the success of large language models, foundation models pre-trained on vast amounts of time-series data from diverse domains have emerged as a promising candidate for general-purpose time-series forecasting. The defining characteristic of these foundation models is their ability to perform zero-shot learning, that is, forecasting a new system from limited context data without explicit re-training or fine-tuning. Here, we evaluate whether the zero-shot learning paradigm extends to the challenging task of forecasting chaotic systems. Across 135 distinct chaotic dynamical systems and $10^8$ timepoints, we find that foundation models produce competitive forecasts compared to custom-trained models (including NBEATS, TiDE, etc.), particularly when training data is limited. Interestingly, even after point forecasts fail, large foundation models are able to preserve the geometric and statistical properties of the chaotic attractors.We attribute this success to foundation models' ability to perform in-context learning and identify context parroting as a simple mechanism used by these models to capture the long-term behavior of chaotic dynamical systems. Our results highlight the potential of foundation models as a tool for probing nonlinear and complex systems.

We consider the outstanding problem of sampling from an unnormalized density that may be non-log-concave and multimodal. To enhance the performance of simple Markov chain Monte Carlo (MCMC) methods, techniques of annealing type have been widely used. However, quantitative theoretical guarantees of these techniques are under-explored. This study takes a first step toward providing a non-asymptotic analysis of annealed MCMC. Specifically, we establish, for the first time, an oracle complexity of $\widetilde{O}\left(\frac{d\beta^2{\cal A}^2}{\varepsilon^6}\right)$ for the simple annealed Langevin Monte Carlo algorithm to achieve $\varepsilon^2$ accuracy in Kullback-Leibler divergence to the target distribution $\pi\propto{\rm e}^{-V}$ on $\mathbb{R}^d$ with $\beta$-smooth potential $V$. Here, ${\cal A}$ represents the action of a curve of probability measures interpolating the target distribution $\pi$ and a readily sampleable distribution.

Over the past few years, several approaches utilizing score-based diffusion have been proposed to sample from probability distributions, that is without having access to exact samples and relying solely on evaluations of unnormalized densities. The resulting samplers approximate the time-reversal of a noising diffusion process, bridging the target distribution to an easy-to-sample base distribution. In practice, the performance of these methods heavily depends on key hyperparameters that require ground truth samples to be accurately tuned. Our work aims to highlight and address this fundamental issue, focusing in particular on multi-modal distributions, which pose significant challenges for existing sampling methods. Building on existing approaches, we introduce Learned Reference-based Diffusion Sampler (LRDS), a methodology specifically designed to leverage prior knowledge on the location of the target modes in order to bypass the obstacle of hyperparameter tuning. LRDS proceeds in two steps by (i) learning a reference diffusion model on samples located in high-density space regions and tailored for multimodality, and (ii) using this reference model to foster the training of a diffusion-based sampler. We experimentally demonstrate that LRDS best exploits prior knowledge on the target distribution compared to competing algorithms on a variety of challenging distributions.

Agents based on large language models have shown great potential in accelerating scientific discovery by leveraging their rich background knowledge and reasoning capabilities. In this paper, we introduce BioDiscoveryAgent, an agent that designs new experiments, reasons about their outcomes, and efficiently navigates the hypothesis space to reach desired solutions. We demonstrate our agent on the problem of designing genetic perturbation experiments, where the aim is to find a small subset out of many possible genes that, when perturbed, result in a specific phenotype (e.g., cell growth). Utilizing its biological knowledge, BioDiscoveryAgent can uniquely design new experiments without the need to train a machine learning model or explicitly design an acquisition function as in Bayesian optimization. Moreover, BioDiscoveryAgent using Claude 3.5 Sonnet achieves an average of 21% improvement in predicting relevant genetic perturbations across six datasets, and a 46% improvement in the harder task of non-essential gene perturbation, compared to existing Bayesian optimization baselines specifically trained for this task. Our evaluation includes one dataset that is unpublished, ensuring it is not part of the language model's training data. Additionally, BioDiscoveryAgent predicts gene combinations to perturb more than twice as accurately as a random baseline, a task so far not explored in the context of closed-loop experiment design. The agent also has access to tools for searching the biomedical literature, executing code to analyze biological datasets, and prompting another agent to critically evaluate its predictions. Overall, BioDiscoveryAgent is interpretable at every stage, representing an accessible new paradigm in the computational design of biological experiments with the potential to augment scientists' efficacy.

This paper introduces MedTrinity-25M, a comprehensive, large-scale multimodal dataset for medicine, covering over 25 million images across 10 modalities with multigranular annotations for more than 65 diseases. These multigranular annotations encompass both global information, such as modality and organ detection, and local information like ROI analysis, lesion texture, and region-wise correlations. Unlike the existing multimodal datasets, which are limited by the availability of image-text pairs, we have developed the first automated pipeline that scales up multimodal data by generating multigranular visual and textual annotations in the form of image-ROI-description triplets without the need for any paired text descriptions. Specifically, data from over 30 different sources have been collected, preprocessed, and grounded using domain-specific expert models to identify ROIs related to abnormal regions. We then build a comprehensive knowledge base and prompt multimodal large language models to perform retrieval-augmented generation with the identified ROIs as guidance, resulting in multigranular textual descriptions. Compared to existing datasets, MedTrinity-25M provides the most enriched annotations, supporting a comprehensive range of multimodal tasks such as captioning and report generation, as well as vision-centric tasks like classification and segmentation. We propose LLaVA-Tri by pretraining LLaVA on MedTrinity-25M, achieving state-of-the-art performance on VQA-RAD, SLAKE, and PathVQA, surpassing representative SOTA multimodal large language models. Furthermore, MedTrinity-25M can also be utilized to support large-scale pre-training of multimodal medical AI models, contributing to the development of future foundation models in the medical domain. We will make our dataset available. The dataset is publicly available at https://yunfeixie233.github.io/MedTrinity-25M/.

Increased deployment of autonomous systems in fields like transportation and robotics have seen a corresponding increase in safety-critical failures. These failures can be difficult to model and debug due to the relative lack of data: compared to tens of thousands of examples from normal operations, we may have only seconds of data leading up to the failure. This scarcity makes it challenging to train generative models of rare failure events, as existing methods risk either overfitting to noise in the limited failure dataset or underfitting due to an overly strong prior. We address this challenge with CalNF, or calibrated normalizing flows, a self-regularized framework for posterior learning from limited data. CalNF achieves state-of-the-art performance on data-limited failure modeling and inverse problems and enables a first-of-a-kind case study into the root causes of the 2022 Southwest Airlines scheduling crisis.

Neural pruning aims to compress and accelerate deep neural networks by identifying the optimal subnetwork within a specified sparsity budget. In this work, we study how to gradually sparsify the unpruned dense model to the target sparsity level with minimal performance drop. Specifically, we analyze the evolution of the population of optimal subnetworks under continuous sparsity increments from a thermodynamic perspective. We first reformulate neural pruning as an expected loss minimization problem over the mask distributions. Then, we establish an effective approximation for the sparsity evolution of the optimal mask distribution, termed the Sparsity Evolutionary Fokker-Planck-Kolmogorov Equation (SFPK), which provides closed-form, mathematically tractable guidance on distributional transitions for minimizing the expected loss under an infinitesimal sparsity increment. On top of that, we propose SFPK-pruner, a particle simulation-based probabilistic pruning method, to sample performant masks with desired sparsity from the destination distribution of SFPK. In theory, we establish the convergence guarantee for the proposed SFPK-pruner. Our SFPK-pruner exhibits competitive performance in various pruning scenarios. The code is available on https://github.com/mzf666/SFPK-main.

Optimization in the Bures-Wasserstein space has been gaining popularity in the machine learning community since it draws connections between variational inference and Wasserstein gradient flows. The variational inference objective function of Kullback–Leibler divergence can be written as the sum of the negative entropy and the potential energy, making forward-backward Euler the method of choice. Notably, the backward step admits a closed-form solution in this case, facilitating the practicality of the scheme. However, the forward step is not exact since the Bures-Wasserstein gradient of the potential energy involves "intractable" expectations. Recent approaches propose using the Monte Carlo method -- in practice a single-sample estimator -- to approximate these terms, resulting in high variance and poor performance. We propose a novel variance-reduced estimator based on the principle of control variates. We theoretically show that this estimator has a smaller variance than the Monte-Carlo estimator in scenarios of interest. We also prove that variance reduction helps improve the optimization bounds of the current analysis. We demonstrate that the proposed estimator gains order-of-magnitude improvements over the previous Bures-Wasserstein methods.

Adjustable hyperparameters of machine learning models typically impact various key trade-offs such as accuracy, fairness, robustness, or inference cost. Our goal in this paper is to find a configuration that adheres to user-specified limits on certain risks while being useful with respect to other conflicting metrics. We solve this by combining Bayesian Optimization (BO) with rigorous risk-controlling procedures, where our core idea is to steer BO towards an efficient testing strategy. Our BO method identifies a set of Pareto optimal configurations residing in a designated region of interest. The resulting candidates are statistically verified, and the best-performing configuration is selected with guaranteed risk levels. We demonstrate the effectiveness of our approach on a range of tasks with multiple desiderata, including low error rates, equitable predictions, handling spurious correlations, managing rate and distortion in generative models, and reducing computational costs.

Label smoothing (LS) is a popular regularisation method for training neural networks as it is effective in improving test accuracy and is simple to implement. ''Hard'' one-hot labels are ''smoothed'' by uniformly distributing probability mass to other classes, reducing overfitting. Prior work has shown that in some cases LS can degrade selective classification (SC) -- where the aim is to reject misclassifications using a model's uncertainty. In this work, we first demonstrate empirically across an extended range of large-scale tasks and architectures that LS consistently degrades SC. We then address a gap in existing knowledge, providing an explanation for this behaviour by analysing logit-level gradients: LS degrades the uncertainty rank ordering of correct vs incorrect predictions by regularising the max logit more when a prediction is likely to be correct, and less when it is likely to be wrong. This elucidates previously reported experimental results where strong classifiers underperform in SC. We then demonstrate the empirical effectiveness of post-hoc logit normalisation for recovering lost SC performance caused by LS. Furthermore, linking back to our gradient analysis, we again provide an explanation for why such normalisation is effective.

As trajectories sampled by policies used by reinforcement learning (RL) and generative flow networks (GFlowNets) grow longer, credit assignment and exploration become more challenging, and the long planning horizon hinders mode discovery and generalization.The challenge is particularly pronounced in entropy-seeking RL methods, such as generative flow networks, where the agent must learn to sample from a structured distribution and discover multiple high-reward states, each of which take many steps to reach.To tackle this challenge, we propose an approach to incorporate the discovery of action abstractions, or high-level actions, into the policy optimization process.Our approach involves iteratively extracting action subsequences commonly used across many high-reward trajectories and `chunking' them into a single action that is added to the action space.In empirical evaluation on synthetic and real-world environments, our approach demonstrates improved sample efficiency performance in discovering diverse high-reward objects, especially on harder exploration problems.We also observe that the abstracted high-order actions are potentially interpretable, capturing the latent structure of the reward landscape of the action space.This work provides a cognitively motivated approach to action abstraction in RL and is the first demonstration of hierarchical planning in amortized sequential sampling.

In this paper, we explore the application of Large Language Models (LLMs) to the pre-training of music. While the prevalent use of MIDI in music modeling is well-established, our findings suggest that LLMs are inherently more compatible with ABC Notation, which aligns more closely with their design and strengths, thereby enhancing the model's performance in musical composition.To address the challenges associated with misaligned measures from different tracks during generation, we propose the development of a $\underline{S}$ynchronized $\underline{M}$ulti-$\underline{T}$rack ABC Notation ($\textbf{SMT-ABC Notation}$), which aims to preserve coherence across multiple musical tracks. Our contributions include a series of models capable of handling up to 8192 tokens, covering 90\% of the symbolic music data in our training set. Furthermore, we explore the implications of the $\underline{S}$ymbolic $\underline{M}$usic $\underline{S}$caling Law ($\textbf{SMS Law}$) on model performance. The results indicate a promising research direction in music generation, offering extensive resources for further research through our open-source contributions.

In this work, we tackle the problems of efficiency and scalability for predictive coding networks (PCNs) in machine learning. To do so, we propose a library that focuses on performance and simplicity, and use it to implement a large set of standard benchmarks for the community to use for their experiments. As most works in the field propose their own tasks and architectures, do not compare one against each other, and focus on small-scale tasks, a simple and fast open-source library, and a comprehensive set of benchmarks, would address all of these concerns. Then, we perform extensive tests on such benchmarks using both existing algorithms for PCNs, as well as adaptations of other methods popular in the bio-plausible deep learning community. All of this has allowed us to (i) test architectures much larger than commonly used in the literature, on more complex datasets; (ii) reach new state-of-the-art results in all of the tasks and dataset provided; (iii) clearly highlight what the current limitations of PCNs are, allowing us to state important future research directions. With the hope of galvanizing community efforts towards one of the main open problems in the field, scalability, we will release the code, tests, and benchmarks.

Score-based diffusion models have emerged as powerful techniques for generating samples from high-dimensional data distributions. These models involve a two-phase process: first, injecting noise to transform the data distribution into a known prior distribution, and second, sampling to recover the original data distribution from noise. Among the various sampling methods, deterministic samplers stand out for their enhanced efficiency. However, analyzing these deterministic samplers presents unique challenges, as they preclude the use of established techniques such as Girsanov's theorem, which are only applicable to stochastic samplers. Furthermore, existing analysis for deterministic samplers usually focuses on specific examples, lacking a generalized approach for general forward processes and various deterministic samplers. Our paper addresses these limitations by introducing a unified convergence analysis framework. To demonstrate the power of our framework, we analyze the variance-preserving (VP) forward process with the exponential integrator (EI) scheme, achieving iteration complexity of $\tilde{O}(d^2/\epsilon)$.Additionally, we provide a detailed analysis of Denoising Diffusion Implicit Models (DDIM)-type samplers, which have been underexplored in previous research, achieving polynomial iteration complexity.

This paper introduces the counter-intuitive generalization results of overfitting pre-trained large language models (LLMs) on very small datasets. In the setting of open-ended text generation, it is well-documented that LLMs tend to generate repetitive and dull sequences, a phenomenon that is especially apparent when generating using greedy decoding. This issue persists even with state-of-the-art LLMs containing billions of parameters, trained via next-token prediction on large datasets. We find that by further fine-tuning these models to achieve a near-zero training loss on a small set of samples -- a process we refer to as hyperfitting -- the long-sequence generative capabilities are greatly enhanced.Greedy decoding with these Hyperfitted models even outperform Top-P sampling over long-sequences, both in terms of diversity and human preferences. This phenomenon extends to LLMs of various sizes, different domains, and even autoregressive image generation. We further find this phenomena to be distinctly different from that of Grokking and double descent. Surprisingly, our experiments indicate that hyperfitted models rarely fall into repeating sequences they were trained on, and even explicitly blocking these sequences results in high-quality output. All hyperfitted models produce extremely low-entropy predictions, often allocating nearly all probability to a single token.

Recent research in the field of machine learning has increasingly focused on the memorization capacity of Transformers, but how efficient they are is not yet well understood.We demonstrate that Transformers can memorize labels with $\tilde{O}(\sqrt{N})$ parameters in a next-token prediction setting for $N$ input sequences of length $n$, which is proved to be optimal up to logarithmic factors.This indicates that Transformers can efficiently perform memorization with little influence from the input length $n$ owing to the benefit of parameter sharing.We also analyze the memorization capacity in the sequence-to-sequence setting, and find that $\tilde{O}(\sqrt{nN})$ parameters are not only sufficient, but also necessary at least for Transformers with hardmax.These results suggest that while self-attention mechanisms can efficiently identify input sequences, the feed-forward network becomes a bottleneck when associating a label to each token.

In traditional machine learning, models are defined by a set of parameters, which are optimized to perform specific tasks. In neural networks, these parameters correspond to the synaptic weights. However, in reality, it is often infeasible to control or update all weights. This challenge is not limited to artificial networks but extends to biological networks, such as the brain, where the extent of distributed synaptic weight modification during learning remains unclear. Motivated by these insights, we theoretically investigate how different allocations of a fixed number of learnable weights influence the capacity of neural networks. Using a teacher-student setup, we introduce a benchmark to quantify the expressivity associated with each allocation. We establish conditions under which allocations have `maximal' or `minimal' expressive power in linear recurrent neural networks and linear multi-layer feedforward networks. For suboptimal allocations, we propose heuristic principles to estimate their expressivity. These principles extend to shallow ReLU networks as well. Finally, we validate our theoretical findings with empirical experiments. Our results emphasize the critical role of strategically distributing learnable weights across the network, showing that a more widespread allocation generally enhances the network’s expressive power.

Neural operators serve as universal approximators for general continuous operators. In this paper, we derive the approximation rate of solution operators for the nonlinear parabolic partial differential equations (PDEs), contributing to the quantitative approximation theorem for solution operators of nonlinear PDEs. Our results show that neural operators can efficiently approximate these solution operators without the exponential growth in model complexity, thus strengthening the theoretical foundation of neural operators. A key insight in our proof is to transfer PDEs into the corresponding integral equations via Duahamel's principle, and to leverage the similarity between neural operators and Picard’s iteration—a classical algorithm for solving PDEs. This approach is potentially generalizable beyond parabolic PDEs to a class of PDEs which can be solved by Picard's iteration.

Source-free domain adaptation (SFDA) involves adapting a model originally trained using a labeled dataset (source domain) to perform effectively on an unlabeled dataset (target domain) without relying on any source data during adaptation. This adaptation is especially crucial when significant disparities in data distributions exist between the two domains and when there are privacy concerns regarding the source model's training data. The absence of access to source data during adaptation makes it challenging to analytically estimate the domain gap. To tackle this issue, various techniques have been proposed, such as unsupervised clustering, contrastive learning, and continual learning. In this paper, we first conduct an extensive theoretical analysis of SFDA based on contrastive learning, primarily because it has demonstrated superior performance compared to other techniques. Motivated by the obtained insights, we then introduce a straightforward yet highly effective latent augmentation method tailored for contrastive SFDA. This augmentation method leverages the dispersion of latent features within the neighborhood of the query sample, guided by the source pre-trained model, to enhance the informativeness of positive keys. Our approach, based on a single InfoNCE-based contrastive loss, outperforms state-of-the-art SFDA methods on widely recognized benchmark datasets.

Vision-language models (VLMs) have revolutionized machine learning by leveraging large pre-trained models to tackle various downstream tasks. Although label, training, and data efficiency have improved, many state-of-the-art VLMs still require task-specific hyperparameter tuning and fail to fully exploit test samples. To overcome these challenges, we propose a graph-based approach for label-efficient adaptation and inference. Our method dynamically constructs a graph over text prompts, few-shot examples, and test samples, using label propagation for inference without task-specific tuning. Unlike existing zero-shot label propagation techniques, our approach requires no additional unlabeled support set and effectively leverages the test sample manifold through dynamic graph expansion. We further introduce a context-aware feature re-weighting mechanism to improve task adaptation accuracy. Additionally, our method supports efficient graph expansion, enabling real-time inductive inference. Extensive evaluations on downstream tasks, such as fine-grained categorization and out-of-distribution generalization, demonstrate the effectiveness of our approach. The source code is available at https://github.com/Yushu-Li/ECALP.

We investigate the robustness of multi-agent learning in strongly monotone games with bandit feedback. While previous research has developed learning algorithms that achieve last-iterate convergence to the unique Nash equilibrium (NE) at a polynomial rate, we demonstrate that all such algorithms are vulnerable to adversaries capable of poisoning even a single agent's utility observations. Specifically, we propose an attacking strategy such that for any given time horizon $T$, the adversary can mislead any multi-agent learning algorithm to converge to a point other than the unique NE with a corruption budget that grows sublinearly in $T$. To further understand the inherent robustness of these algorithms, we characterize the fundamental trade-off between convergence speed and the maximum tolerable total utility corruptions for two example algorithms, including the state-of-the-art one. Our theoretical and empirical results reveal an intrinsic efficiency-robustness trade-off: the faster an algorithm converges, the more vulnerable it becomes to utility poisoning attacks. To the best of our knowledge, this is the first work to identify and characterize such a trade-off in the context of multi-agent learning.

We study causal interactions for payoff allocation in cooperative game theory, including quantifying feature attribution for deep learning models. Most feature attribution methods mainly stem from the criteria of the Shapley value, which assigns fair payoffs to players based on their expected contribution in a cooperative game. However, interactions between players in the game do not explicitly appear in the original formulation of the Shapley value. In this work, we reformulate the Shapley value to clarify the role of interactions and discuss implicit assumptions from a game-theoretical perspective. Our theoretical analysis demonstrates that when negative interactions exist—common in deep learning models—the efficiency axiom can lead to the undervaluation of attributions or payoffs. We suggest a new allocation rule that decomposes contributions into interactions and aggregates positive parts for non-convex games. Furthermore, we propose an approximation algorithm to reduce the cost of interaction computation which can be applied to differentiable functions such as deep learning models. Our approach mitigates counterintuitive attribution outcomes observed in existing methods, ensuring that features critical to a model’s decision receive appropriate attribution.

Large-scale latent diffusion models (LDMs) excel in content generation across various modalities, but their reliance on phonemes and durations in text-to-speech (TTS) limits scalability and access from other fields. While recent studies show potential in removing these domain-specific factors, performance remains suboptimal. In this work, we introduce DiTTo-TTS, a Diffusion Transformer (DiT)-based TTS model, to investigate whether LDM-based TTS can achieve state-of-the-art performance without domain-specific factors. Through rigorous analysis and empirical exploration, we find that (1) DiT with minimal modifications outperforms U-Net, (2) variable-length modeling with a speech length predictor significantly improves results over fixed-length approaches, and (3) conditions like semantic alignment in speech latent representations are key to further enhancement. By scaling our training data to 82K hours and the model size to 790M parameters, we achieve superior or comparable zero-shot performance to state-of-the-art TTS models in naturalness, intelligibility, and speaker similarity, all without relying on domain-specific factors. Speech samples are available at https://ditto-tts.github.io.

Pretraining data of large language models composes multiple domains (e.g., web texts, academic papers, codes), whose mixture proportions crucially impact the competence of outcome models. While existing endeavors rely on heuristics or qualitative strategies to tune the proportions, we discover the quantitative predictability of model performance regarding the mixture proportions in function forms, which we refer to as the data mixing laws. Fitting such functions on sample mixtures unveils model performance on unseen mixtures before actual runs, thus guiding the selection of an ideal data mixture. Furthermore, we propose nested use of the scaling laws of training steps, model sizes, and our data mixing laws to predict the performance of large models trained on massive data under various mixtures with only small-scale training. Experimental results verify that our method effectively optimizes the training mixture of a 1B model trained for 100B tokens in RedPajama, reaching a performance comparable to the one trained for 48% more steps on the default mixture. Extending the application of data mixing laws to continual training accurately predicts the critical mixture proportion that avoids catastrophic forgetting and outlooks the potential for dynamic data schedules.

Compositional generalization (the ability to respond correctly to novel combinations of familiar components) is thought to be a cornerstone of intelligent behavior. Compositionally structured (e.g. disentangled) representations support this ability; however, the conditions under which they are sufficient for the emergence of compositional generalization remain unclear. To address this gap, we present a theory of compositional generalization in kernel models with fixed, compositionally structured representations. This provides a tractable framework for characterizing the impact of training data statistics on generalization. We find that these models are limited to functions that assign values to each combination of components seen during training, and then sum up these values ("conjunction-wise additivity"). This imposes fundamental restrictions on the set of tasks compositionally structured kernel models can learn, in particular preventing them from transitively generalizing equivalence relations. Even for compositional tasks that they can learn in principle, we identify novel failure modes in compositional generalization (memorization leak and shortcut bias) that arise from biases in the training data. Finally, we empirically validate our theory, showing that it captures the behavior of deep neural networks (convolutional networks, residual networks, and Vision Transformers) trained on a set of compositional tasks with similarly structured data. Ultimately, this work examines how statistical structure in the training data can affect compositional generalization, with implications for how to identify and remedy failure modes in deep learning models.

Deep learning has achieved significant success by training on balanced datasets. However, real-world data often exhibit long-tailed distributions. Empirical studies have revealed that long-tailed data skew data representations, where head classes dominate the feature space. Many methods have been proposed to empirically rectify the skewed representations. However, a clear understanding of the underlying cause and extent of this skew remains lacking. In this study, we provide a comprehensive theoretical analysis to elucidate how long-tailed data affect feature distributions, deriving the conditions under which centers of tail classes shrink together or even collapse into a single point. This results in overlapping feature distributions of tail classes, making features in the overlapping regions inseparable. Moreover, we demonstrate that merely empirically correcting the skewed representations of the training data is insufficient to separate the overlapping features due to distribution shifts between the training and real data. To address these challenges, we propose a novel long-tailed representation learning method, FeatRecon. It reconstructs the feature space in order to arrange features from different classes into symmetricial and linearly separable regions. This, in turn, enhances the model’s robustness to long-tailed data. We validate the effectiveness of our method through extensive experiments on the CIFAR-10-LT, CIFAR-100-LT, ImageNet-LT, and iNaturalist 2018 datasets.

We study the classical and parameterized complexity of computing the positive non-clashing teaching dimension of a set of concepts, that is, the smallest number of examples per concept required to successfully teach an intelligent learner under the considered, previously established model. For any class of concepts, it is known that this problem can be effortlessly transferred to the setting of balls in a graph $G$. We establish (1) the NP-hardness of the problem even when restricted to instances with positive non-clashing teaching dimension $k=2$ and where all balls in the graph are present, (2) near-tight running time upper and lower bounds for the problem on general graphs, (3) fixed-parameter tractability when parameterized by the vertex integrity of $G$, and (4) a lower bound excluding fixed-parameter tractability when parameterized by the feedback vertex number and pathwidth of $G$, even when combined with $k$.Our results provide a nearly complete understanding of the complexity landscape of computing the positive non-clashing teaching dimension and answer open questions from the literature.

We study "selective" or "conditional" classification problems under an agnostic setting. Classification tasks commonly focus on modeling the relationship between features and categories that captures the vast majority of data. In contrast to common machine learning frameworks, conditional classification intends to model such relationships only on a subset of the data defined by some selection rule. Most work on conditional classification either solves the problem in a realizable setting or does not guarantee the error is bounded compared to an optimal solution. In this work, we consider selective/conditional classification by sparse linear classifiers for subsets defined by halfspaces, and give both positive as well as negative results for Gaussian feature distributions. On the positive side, we present the first PAC-learning algorithm for homogeneous halfspace selectors with error guarantee $\tilde{O}(\sqrt{\mathrm{opt}})$, where $\mathrm{opt}$ is the smallest conditional classification error over the given class of classifiers and homogeneous halfspaces. On the negative side, we find that, under cryptographic assumptions, approximating the conditional classification loss within a small additive error is computationally hard even under Gaussian distribution. We prove that approximating conditional classification is at least as hard as approximating agnostic classification in both additive and multiplicative form.

VC-dimension (Vapnik & Chervonenkis (1971)) and $\varepsilon$-nets (Haussler & Welzl (1987)) are key concepts in Statistical Learning Theory. Intuitively, VC-dimension is a measure of the size of a class of sets. The famous $\varepsilon$-net theorem, a fundamental result in Discrete Geometry, asserts that if the VC-dimension of a set system is bounded, then a small sample exists that intersects all sufficiently large sets. In online learning scenarios where data arrives sequentially, the VC-dimension helps to bound the complexity of the set system, and $\varepsilon$-nets ensure the selection of a small representative set. This sampling framework is crucial in various domains, including spatial data analysis, motion planning in dynamic environments, optimization of sensor networks, and feature extraction in computer vision, among others. Motivated by these applications, we study the online $\varepsilon$-net problem for geometric concepts with bounded VC-dimension. While the offline version of this problem has been extensively studied, surprisingly, there are no known theoretical results for the online version to date. We present the first deterministic online algorithm with an optimal competitive ratio for intervals in $\mathbb{R}$. Next, we give a randomized online algorithm with a near-optimal competitive ratio for axis-aligned boxes in $\mathbb{R}^d$, for $d\le 3$. Furthermore, we introduce a novel technique to analyze similar-sized objects of constant description complexity in $\mathbb{R}^d$, which may be of independent interest. Next, we focus on the continuous version of this problem (called online piercing set), where ranges of the set system are geometric concepts in $\mathbb{R}^d$ arriving in an online manner, but the universe is the entire ambient space, and the objective is to choose a small sample that intersects all the ranges. Although online piercing set is a very well-studied problem in the literature, to our surprise, very few works have addressed generic geometric concepts without any assumption about the sizes. We advance this field by proposing asymptotically optimal competitive deterministic algorithms for boxes and ellipsoids in $\mathbb{R}^d$, for any $d\in\mathbb{N}$.

Neural scaling laws describe how the performance of deep neural networks scales with key factors such as training data size, model complexity, and training time, often following power-law behaviors over multiple orders of magnitude. Despite their empirical observation, the theoretical understanding of these scaling laws remains limited. In this work, we employ techniques from statistical mechanics to analyze one-pass stochastic gradient descent within a student-teacher framework, where both the student and teacher are two-layer neural networks. Our study primarily focuses on the generalization error and its behavior in response to data covariance matrices that exhibit power-law spectra.For linear activation functions, we derive analytical expressions for the generalization error, exploring different learning regimes and identifying conditions under which power-law scaling emerges. Additionally, we extend our analysis to non-linear activation functions in the feature learning regime, investigating how power-law spectra in the data covariance matrix impact learning dynamics. Importantly, we find that the length of the symmetric plateau depends on the number of distinct eigenvalues of the data covariance matrix and the number of hidden units, demonstrating how these plateaus behave under various configurations. In addition, our results reveal a transition from exponential to power-law convergence in the specialized phase when the data covariance matrix possesses a power-law spectrum. This work contributes to the theoretical understanding of neural scaling laws and provides insights into optimizing learning performance in practical scenarios involving complex data structures.

Hierarchical clustering is a fundamental unsupervised machine learning task with the aim of organizing data into a hierarchy of clusters. Many applications of hierarchical clustering involve sensitive user information, therefore motivating recent studies on differentially private hierarchical clustering under the rigorous framework of Dasgupta's objective. However, it has been shown that any privacy-preserving algorithm under edge-level differential privacy necessarily suffers a large error. To capture practical applications of this problem, we focus on the weight privacy model, where each edge of the input graph is at least unit weight. We present a novel algorithm in the weight privacy model that shows significantly better approximation than known impossibility results in the edge-level DP setting. In particular, our algorithm achieves $O(\log^{1.5}n/\varepsilon)$ multiplicative error for $\varepsilon$-DP and runs in polynomial time, where $n$ is the size of the input graph, and the cost is never worse than the optimal additive error in existing work. We complement our algorithm by showing if the unit-weight constraint does not apply, the lower bound for weight-level DP hierarchical clustering is essentially the same as the edge-level DP, i.e. $\Omega(n^2/\varepsilon)$ additive error. As a result, we also obtain a new lower bound of $\tilde{\Omega}(1/\varepsilon)$ additive error for balanced sparsest cuts in the weight-level DP model, which may be of independent interest. Finally, we evaluate our algorithm on synthetic and real-world datasets. Our experimental results show that our algorithm performs well in terms of extra cost and has good scalability to large graphs.

In $K$-armed dueling bandits, the learner receives preference feedback between arms, and the regret of an arm is defined in terms of its suboptimality to a winner arm. The non-stationary variant of the problem, motivated by concerns of changing user preferences, has received recent interest (Saha and Gupta, 2022; Buening and Saha, 2023; Suk and Agarwal, 2023). The goal here is to design algorithms with low dynamic regret, ideally without foreknowledge of the amount of change. The notion of regret here is tied to a notion of winner arm, most typically taken to be a so-called Condorcet winner or a Borda winner. However, the aforementioned results mostly focus on the Condorcet winner. In comparison, the Borda version of this problem has received less attention which is the focus of this work. We establish the first optimal and adaptive dynamic regret upper bound $\tilde{O}(\tilde{L}^{1/3} K^{1/3} T^{2/3})$, where $\tilde{L}$ is the unknown number of significant Borda winner switches. We also introduce a novel weighted Borda score framework which generalizes both the Borda and Condorcet problems. This framework surprisingly allows a Borda-style regret analysis of the Condorcet problem and establishes improved bounds over the theoretical state-of-art in regimes with a large number of arms or many spurious changes in Condorcet winner. Such a generalization was not known and could be of independent interest.

In this paper, we present a novel algorithm, `uniINF`, for the Heavy-Tailed Multi-Armed Bandits (HTMAB) problem, demonstrating robustness and adaptability in both stochastic and adversarial environments. Unlike the stochastic MAB setting where loss distributions are stationary with time, our study extends to the adversarial setup, where losses are generated from heavy-tailed distributions that depend on both arms and time. Our novel algorithm `uniINF` enjoys the so-called Best-of-Both-Worlds (BoBW) property, performing optimally in both stochastic and adversarial environments *without* knowing the exact environment type. Moreover, our algorithm also possesses a Parameter-Free feature, *i.e.*, it operates *without* the need of knowing the heavy-tail parameters $(\sigma, \alpha)$ a-priori.To be precise, `uniINF` ensures nearly-optimal regret in both stochastic and adversarial environments, matching the corresponding lower bounds when $(\sigma, \alpha)$ is known (up to logarithmic factors). To our knowledge, `uniINF` is the first parameter-free algorithm to achieve the BoBW property for the heavy-tailed MAB problem. Technically, we develop innovative techniques to achieve BoBW guarantees for Parameter-Free HTMABs, including a refined analysis for the dynamics of log-barrier, an auto-balancing learning rate scheduling scheme, an adaptive skipping-clipping loss tuning technique, and a stopping-time analysis for logarithmic regret.

Complex logical reasoning tasks require a long sequence of reasoning, which a large language model (LLM) with chain-of-thought prompting still falls short. To alleviate this issue, neurosymbolic approaches incorporate a symbolic solver. Specifically, an LLM only translates a natural language problem into a satisfiability (SAT) problem that consists of first-order logic formulas, and a sound symbolic solver returns a mathematically correct solution. However, we discover that LLMs have difficulties to capture complex logical semantics hidden in the natural language during translation. To resolve this limitation, we propose a Compositional First-Order Logic Translation. An LLM first parses a natural language sentence into newly defined logical dependency structures that consist of an atomic subsentence and its dependents, then sequentially translate the parsed subsentences. Since multiple logical dependency structures and sequential translations are possible for a single sentence, we also introduce two Verification algorithms to ensure more reliable results. We utilize an SAT solver to rigorously compare semantics of generated first-order logic formulas and select the most probable one. We evaluate the proposed method, dubbed CLOVER, on seven logical reasoning benchmarks and show that it outperforms the previous neurosymbolic approaches and achieves new state-of-the-art results.

We give online algorithms for $k$-Means(more generally, $(k, z)$-Clustering) with nearly optimal consistency (a notion suggested by Lattanzi & Vassilvitskii (2017)). Our result turns any $\alpha$-approximate offline algorithm for clustering into an $(1+\epsilon)\alpha^2$-competitive online algorithm for clustering with $O(k \text{poly} \log n)$ consistency. This consistency bound is optimal up to $\text{poly} \log(n)$ factors. Plugging in the offline algorithm that returns the exact optimal solution, we obtain the first$(1 + \epsilon)$-competitive online algorithm for clustering that achieves a linear in $k$ consistency.This simultaneously improves several previous results (Lattanzi & Vassilvitskii, 2017; Fichtenberger et al., 2021). We validate the performance of our algorithm on real datasets by plugging in the practically efficient $k$-Means++ algorithm. Our online algorithm makes $k$-Means++ achieve good consistency with little overhead to the quality of solutions.

This paper investigates stochastic multi-armed bandit algorithms that are robust to adversarial attacks, where an attacker can first observe the learner's action and *then* alter their reward observation.We study two cases of this model, with or without the knowledge of an attack budget $C$, defined as an upper bound of the summation of the difference between the actual and altered rewards. For both cases, we devise two types of algorithms with regret bounds having additive or multiplicative $C$ dependence terms.For the known attack budget case, we prove our algorithms achieve the regret bound of ${O}((K/\Delta)\log T + KC)$ and $\tilde{O}(\sqrt{KTC})$ for the additive and multiplicative $C$ terms, respectively, where $K$ is the number of arms, $T$ is the time horizon, $\Delta$ is the gap between the expected rewards of the optimal arm and the second-best arm, and $\tilde{O}$ hides the logarithmic factors.For the unknown case, we prove our algorithms achieve the regret bound of $\tilde{O}(\sqrt{KT} + KC^2)$ and $\tilde{O}(KC\sqrt{T})$ for the additive and multiplicative $C$ terms, respectively.In addition to these upper bound results, we provide several lower bounds showing the tightness of our bounds and the optimality of our algorithms.These results delineate an intrinsic separation between the bandits with attacks and corruption models.

Decentralized bilevel optimization (DBO) provides a powerful framework for multi-agent systems to solve local bilevel tasks in a decentralized fashion without the need for a central server. However, most existing DBO methods rely on lower-level strong convexity (LLSC) to guarantee unique solutions and a well-defined hypergradient for stationarity measure, hindering their applicability in many practical scenarios not satisfying LLSC. To overcome this limitation, we introduce a new single-loop DBO algorithm called diminishing quadratically-regularized bilevel decentralized optimization (DUET), which eliminates the need for LLSC by introducing a diminishing quadratic regularization to the lower-level (LL) objective. We show that DUET achieves an iteration complexity of $O(1/T^{1-5p-\frac{11}{4}\tau})$ for approximate KKT-stationary point convergence under relaxed assumptions, where $p$ and $\tau $ are control parameters for LL learning rate and averaging, respectively.In addition, our DUET algorithm incorporates gradient tracking to address data heterogeneity, a key challenge in DBO settings. To the best of our knowledge, this is the first work to tackle DBO without LLSC under decentralized settings with data heterogeneity.Numerical experiments validate the theoretical findings and demonstrate the practical effectiveness of our proposed algorithms.

Optimization methods are crucial to the success of machine learning, with Stochastic Gradient Descent (SGD) serving as a foundational algorithm for training models. However, SGD is often sensitive to the choice of the learning rate, which necessitates extensive hyperparameter tuning. In this work, we introduce a new variant of SGD that brings enhanced stability in two key aspects. First, our method allows the use of the same fixed learning rate to attain optimal convergence rates regardless of the noise magnitude, eliminating the need to adjust learning rates between noiseless and noisy settings. Second, our approach achieves these optimal rates over a wide range of learning rates, significantly reducing sensitivity compared to standard SGD, which requires precise learning rate selection.Our key innovation is a novel gradient estimator based on a double-momentum mechanism that combines two recent momentum-based techniques. Utilizing this estimator, we design both standard and accelerated algorithms that are robust to the choice of learning rate. Specifically, our methods attain optimal convergence rates in both noiseless and noisy stochastic convex optimization scenarios without the need for learning rate decay or fine-tuning. We also prove that our approach maintains optimal performance across a wide spectrum of learning rates, underscoring its stability and practicality. Empirical studies further validate the robustness and enhanced stability of our approach.

Diffusion probabilistic models have achieved mainstream success in many generative modeling tasks, from image generation to inverse problem solving. A distinct feature of these models is that they correspond to deep hierarchical latent variable models optimizing a variational evidence lower bound (ELBO) on the data likelihood. Drawing on a basic connection between likelihood modeling and compression, we explore the potential of diffusion models for progressive coding, resulting in a sequence of bits that can be incrementally transmitted and decoded with progressively improving reconstruction quality. Unlike prior work based on Gaussian diffusion or conditional diffusion models, we propose a new form of diffusion model with uniform noise in the forward process, whose negative ELBO corresponds to the end-to-end compression cost using universal quantization. We obtain promising first results on image compression, achieving competitive rate-distortion-realism results on a wide range of bit-rates with a single model, bringing neural codecs a step closer to practical deployment. Our code can be found at https://github.com/mandt-lab/uqdm.

Diffusion models have achieved great success in generating high-dimensional samples across various applications. While the theoretical guarantees for continuous-state diffusion models have been extensively studied, the convergence analysis of the discrete-state counterparts remains under-explored. In this paper, we study the theoretical aspects of score-based discrete diffusion models under the Continuous Time Markov Chain (CTMC) framework. We introduce a discrete-time sampling algorithm in the general state space $[S]^d$ that utilizes score estimators at predefined time points. We derive convergence bounds for the Kullback-Leibler (KL) divergence and total variation (TV) distance between the generated sample distribution and the data distribution, considering both scenarios with and without early stopping under reasonable assumptions. Notably, our KL divergence bounds are nearly linear in the dimension $d$, aligning with state-of-the-art results for diffusion models. Our convergence analysis employs a Girsanov-based method and establishes key properties of the discrete score function, which are essential for characterizing the discrete-time sampling process.

Entropy-based objectives are widely used to perform state space exploration in reinforcement learning (RL) and dataset generation for offline RL. Behavioral entropy (BE), a rigorous generalization of classical entropies that incorporates cognitive and perceptual biases of agents, was recently proposed for discrete settings and shown to be a promising metric for robotic exploration problems. In this work, we propose using BE as a principled exploration objective for systematically generating datasets that provide diverse state space coverage in complex, continuous, potentially high-dimensional domains. To achieve this, we extend the notion of BE to continuous settings, derive tractable $k$-nearest neighbor estimators, provide theoretical guarantees for these estimators, and develop practical reward functions that can be used with standard RL methods to learn BE-maximizing policies. Using standard MuJoCo environments, we experimentally compare the performance of offline RL algorithms for a variety of downstream tasks on datasets generated using BE, R\'{e}nyi, and Shannon entropy-maximizing policies, as well as the SMM and RND algorithms. We find that offline RL algorithms trained on datasets collected using BE outperform those trained on datasets collected using Shannon entropy, SMM, and RND on all tasks considered, and on 80\% of the tasks compared to datasets collected using Renyi entropy.

Temporal difference (TD) learning represents a fascinating paradox: It is the prime example of a divergent algorithm that has not vanished after its instability was proven. On the contrary, TD continues to thrive in reinforcement learning (RL), suggesting that it provides significant compensatory benefits. Empirical evidence supports this, as many RL tasks require substantial computational resources, and TD delivers a crucial speed advantage that makes these tasks solvable. However, it is limited to cases where the divergence issues are absent or negligible for unknown reasons. So far, the theoretical foundations behind the speed-up are also unclear. In our work, we address these shortcomings of TD by employing techniques for analyzing iterative schemes developed over the past century. Our analysis reveals that TD possesses a mechanism that enables efficient mapping into the smallest eigenspace—an operation previously thought to necessitate costly matrix inversion. Notably, this effect is independent of the conditioning of the problem, making it particularly well-suited for RL tasks characterized by rapidly increasing condition numbers, e.g. through delayed rewards. Our novel theoretical understanding allows us to develop a scalable algorithm that integrates TD’s speed with the reliable convergence of gradient descent (GD). We additionally validate these improvements through a rigorous mathematical proof in two dimensions, as well as experiments on problems where TD and GD falter, providing valuable insights into the future of optimization techniques in artificial intelligence

It has recently been discovered that the conclusions of many highly influential econometrics studies can be overturned by removing a very small fraction of their samples (often less than $0.5\%$). These conclusions are typically based on the results of one or more Ordinary Least Squares (OLS) regressions, raising the question: given a dataset, can we certify the robustness of an OLS fit on this dataset to the removal of a given number of samples?Brute-force techniques quickly break down even on small datasets. Existing approaches which go beyond brute force either can only find candidate small subsets to remove (but cannot certify their non-existence) [BGM20, KZC21], are computationally intractable beyond low dimensional settings [MR22], or require very strong assumptions on the data distribution and too many samples to give reasonable bounds in practice [BP21, FH23]. We present an efficient algorithm for certifying the robustness of linear regressions to removals of samples. We implement our algorithm and run it on several landmark econometrics datasets with hundreds of dimensions and tens of thousands of samples, giving the first non-trivial certificates of robustness to sample removal for datasets of dimension $4$ or greater. We prove that under distributional assumptions on a dataset, the bounds produced by our algorithm are tight up to a $1 + o(1)$ multiplicative factor.

Large Language Models (LLMs) have recently been used as experts to infer causal graphs, often by repeatedly applying a pairwise prompt that asks about the causal relationship of each variable pair. However, such experts, including human domain experts, cannot distinguish between direct and indirect effects given a pairwise prompt. Therefore, instead of the graph, we propose that causal order be used as a more stable output interface for utilizing expert knowledge. When querying a perfect expert with a pairwise prompt, we show that the inferred graph can have significant errors whereas the causal order is always correct. In practice, however, LLMs are imperfect experts and we find that pairwise prompts lead to multiple cycles and do not yield a valid order. Hence, we propose a prompting strategy that introduces an auxiliary variable for every variable pair and instructs the LLM to avoid cycles within this triplet. We show, both theoretically and empirically, that such a triplet prompt leads to fewer cycles than the pairwise prompt. Across multiple real-world graphs, the triplet prompt yields a more accurate order using both LLMs and human annotators as experts. By querying the expert with different auxiliary variables for the same variable pair, it also increases robustness---triplet method with much smaller models such as Phi-3 and Llama-3 8B outperforms a pairwise prompt with GPT-4. For practical usage, we show how the estimated causal order from the triplet method can be used to reduce error in downstream discovery and effect inference tasks.

Key-Value (KV) caching is a common technique to enhance the computational efficiency of Large Language Models (LLMs), but its memory overhead grows rapidly with input length. Prior work has shown that not all tokens are equally important for text generation, proposing layer-level KV cache compression to selectively retain key information. Recognizing the distinct roles of attention heads in generation, we propose HeadKV, a head-level KV cache compression method, and HeadKV-R2, which leverages a novel contextual reasoning ability estimation for compression. Our approach operates at the level of individual heads, estimating their importance for contextual QA tasks that require both retrieval and reasoning capabilities. Extensive experiments across diverse benchmarks (LongBench, LooGLE), model architectures (e.g., Llama-3-8B-Instruct, Mistral-7B-Instruct), and long-context abilities tests demonstrate that our head-level KV cache compression significantly outperforms strong baselines, particularly in low-resource settings (KV size = 64 & 128). Notably, our method retains just 1.5% of the KV cache while achieving 97% of the performance of the full KV cache on the contextual question answering benchmark.

The framework of Pearl's Causal Hierarchy (PCH) formalizes three types of reasoning: probabilistic (i.e. purely observational), interventional, and counterfactual, that reflect the progressive sophistication of human thought regarding causation. We investigate the computational complexity aspects of reasoning in this framework focusing mainly on satisfiability problems expressed in probabilistic and causal languages across the PCH. That is, given a system of formulas in the standard probabilistic and causal languages, does there exist a model satisfying the formulas? Our main contribution is to prove the exact computational complexities showing that languages allowing addition and marginalization (via the summation operator) yield NP^{PP}-, PSPACE-, and NEXP-complete satisfiability problems, depending on the level of the PCH. These are the first results to demonstrate a strictly increasing complexity across the PCH: from probabilistic to causal and counterfactual reasoning. On the other hand, in the case of full languages, i.e.~allowing addition, marginalization, and multiplication, we show that the satisfiability for the counterfactual level remains the same as for the probabilistic and causal levels, solving an open problem in the field.

Targeted and uniform interventions to a system are crucial for unveiling causal relationships. While several methods have been developed to leverage interventional data for causal structure learning, their practical application in real-world scenarios often remains challenging. Recent benchmark studies have highlighted these difficulties, even when large numbers of single-variable intervention samples are available. In this work, we demonstrate, both theoretically and empirically, that such datasets contain a wealth of causal information that can be effectively extracted under realistic assumptions about the data distribution. More specifically, we introduce a novel variant of interventional faithfulness, which relies on comparisons between the marginal distributions of each variable across observational and interventional settings, and we introduce a score on causal orders. Under this assumption, we are able to prove strong theoretical guarantees on the optimum of our score that also hold for large-scale settings. To empirically verify our theory, we introduce Intersort, an algorithm designed to infer the causal order from datasets containing large numbers of single-variable interventions by approximately optimizing our score. Intersort outperforms baselines (GIES, DCDI, PC and EASE) on almost all simulated data settings replicating common benchmarks in the field. Our proposed novel approach to modeling interventional datasets thus offers a promising avenue for advancing causal inference, highlighting significant potential for further enhancements under realistic assumptions.

Inspired by the Kolmogorov-Arnold representation theorem, we propose Kolmogorov-Arnold Networks (KANs) as promising alternatives to Multi-Layer Perceptrons (MLPs). While MLPs have fixed activation functions on nodes ("neurons''), KANs have learnable activation functions on edges ("weights''). KANs have no linear weights at all -- every weight parameter is replaced by a univariate function parametrized as a spline. We show that this seemingly simple change makes KANs outperform MLPs in terms of accuracy and interpretability, on small-scale AI + Science tasks. For accuracy, smaller KANs can achieve comparable or better accuracy than larger MLPs in function fitting tasks. Theoretically and empirically, KANs possess faster neural scaling laws than MLPs. For interpretability, KANs can be intuitively visualized and can easily interact with human users. Through two examples in mathematics and physics, KANs are shown to be useful ``collaborators'' helping scientists (re)discover mathematical and physical laws. In summary, KANs are promising alternatives for MLPs. Despite the slow training of KANs, their improved accuracy and interpretability show the potential to improve today's deep learning models which rely heavily on MLPs. More research is necessary to make KANs' training more efficient.

Imbalanced data distributions are prevalent in real-world scenarios, presenting significant challenges in both classification and regression tasks. This imbalance often causes deep learning models to overfit in regions with abundant data (manyshot regions) while underperforming in regions with sparse data (few-shot regions). Such characteristics limit the applicability of deep learning models across various domains, notably in healthcare, where rare cases often carry greater clinical significance. While recent studies have highlighted the benefits of incorporating distributional information in imbalanced classification tasks, similar strategies have been largely unexplored in imbalanced regression. To address this gap, we propose Dist Loss, a novel loss function that integrates distributional information into model training by jointly optimizing the distribution distance between model predictions and target labels, alongside sample-wise prediction errors. This dual-objective approach encourages the model to balance its predictions across different label regions, leading to significant improvements in accuracy in fewshot regions. We conduct extensive experiments across three datasets spanning computer vision and healthcare: IMDB-WIKI-DIR, AgeDB-DIR, and ECG-KDIR. The results demonstrate that Dist Loss effectively mitigates the impact of imbalanced data distributions, achieving state-of-the-art performance in few-shot regions. Furthermore, Dist Loss is easy to integrate and complements existing methods. To facilitate further research, we provide our implementation at https://github.com/Ngk03/DIR-Dist-Loss.

Symbolic regression, a task discovering the formula best fitting the given data, is typically based on the heuristical search. These methods usually update candidate formulas to obtain new ones with lower prediction errors iteratively. However, since formulas with similar function shapes may have completely different symbolic forms, the prediction error does not decrease monotonously as the search approaches the target formula, causing the low recovery rate of existing methods. To solve this problem, we propose a novel search objective based on the minimum description length, which reflects the distance from the target and decreases monotonically as the search approaches the correct form of the target formula. To estimate the minimum description length of any input data, we design a neural network, MDLformer, which enables robust and scalable estimation through large-scale training. With the MDLformer's output as the search objective, we implement a symbolic regression method, SR4MDL, that can effectively recover the correct mathematical form of the formula. Extensive experiments illustrate its excellent performance in recovering formulas from data. Our method successfully recovers around 50 formulas across two benchmark datasets comprising 133 problems, outperforming state-of-the-art methods by 43.92%. Experiments on 122 unseen black-box problems further demonstrate its generalization performance. We release our code at https://github.com/tsinghua-fib-lab/SR4MDL .

Vision foundation models, particularly the ViT family, have revolutionized image understanding by providing rich semantic features. However, despite their success in 2D comprehension, their abilities on grasping 3D spatial relationships are still unclear.In this work, we evaluate and enhance the 3D awareness of ViT-based models. We begin by systematically assessing their ability to learn 3D equivariant features, specifically examining the consistency of semantic embeddings across different viewpoints. Our findings indicate that improved 3D equivariance leads to better performance on various downstream tasks, including pose estimation, tracking, and semantic transfer. Building on this insight, we propose a simple yet effective finetuning strategy based on 3D correspondences, which significantly enhances the 3D understanding of existing vision models. Remarkably, even finetuning on a single object for just one iteration results in substantial performance gains. Code is available on https://github.com/qq456cvb/3DCorrEnhance.

In this paper, we introduce Supervised Diffusion Maps (SDM) and Semi-Supervised Diffusion Maps (SSDM), which transform the well-known unsupervised dimensionality reduction algorithm, Diffusion Maps, into supervised and semi-supervised learning tools. The proposed methods, SDM and SSDM, are based on our new approach that treats the labels as a second view of the data. This unique framework allows us to incorporate ideas from multi-view learning. Specifically, we propose constructing two affinity kernels corresponding to the data and the labels. We then propose a multiplicative interpolation scheme of the two kernels, whose purpose is twofold. First, our scheme extracts the common structure underlying the data and the labels by defining a diffusion process driven by the data and the labels. This label-driven diffusion produces an embedding that emphasizes the properties relevant to the label-related task. Second, the proposed interpolation scheme balances the influence of the two kernels. We show on multiple benchmark datasets that the embedding learned by SDM and SSDM is more effective in downstream regression and classification tasks than existing unsupervised, supervised, and semi-supervised nonlinear dimension reduction methods.

Broadly intelligent agents should form task-specific abstractions that selectively expose the essential elements of a task, while abstracting away the complexity of the raw sensorimotor space. In this work, we present Neuro-Symbolic Predicates, a first-order abstraction language that combines the strengths of symbolic and neural knowledge representations. We outline an online algorithm for inventing such predicates and learning abstract world models. We compare our approach to hierarchical reinforcement learning, vision-language model planning, and symbolic predicate invention approaches, on both in- and out-of-distribution tasks across five simulated robotic domains. Results show that our approach offers better sample complexity, stronger out-of-distribution generalization, and improved interpretability.

Language models require tokenized inputs. However, tokenization strategies for continuous data like audio and vision are often based on simple heuristics such as fixed sized convolutions or discrete clustering, which do not necessarily align with the semantic structure of the data. For speech in particular, the high resolution of waveforms (16,000 samples/second or more) presents a significant challenge as speech-based language models have had to use several times more tokens per word than text-based language models. In this work, we introduce a controllable self-supervised technique to merge speech representations into coarser syllable-like units while still preserving semantic information. We do this by 1) extracting noisy boundaries through analyzing correlations in pretrained encoder losses and 2) iteratively improving model representations with a novel distillation technique. Our method produces controllable-rate semantic units at as low as 5Hz and 60bps and achieves SotA in syllabic segmentation and clustering. Using these coarse tokens, we successfully train SyllableLM, a Speech Language Model (SpeechLM) that matches or outperforms current SotA SpeechLMs on a range of spoken language modeling tasks. SyllableLM also achieves significant improvements in efficiency with a 30x reduction in training compute and a 4x wall-clock inference speedup. Our code and checkpoints are available at https://www.github.com/alanbaade/SyllableLM

It has long been known in both neuroscience and AI that ``binding'' between neurons leads to a form of competitive learning where representations are compressed in order to represent more abstract concepts in deeper layers of the network. More recently, it was also hypothesized that dynamic (spatiotemporal) representations play an important role in both neuroscience and AI. Building on these ideas, we introduce Artificial Kuramoto Oscillatory Neurons (AKOrN) as a dynamical alternative to threshold units, which can be combined with arbitrary connectivity designs such as fully connected, convolutional, or attentive mechanisms. Our generalized Kuramoto updates bind neurons together through their synchronization dynamics. We show that this idea provides performance improvements across a wide spectrum of tasks such as unsupervised object discovery, adversarial robustness, calibrated uncertainty quantification, and reasoning. We believe that these empirical results show the importance of rethinking our assumptions at the most basic neuronal level of neural representation, and in particular show the importance of dynamical representations.

Writing compelling fiction is a multifaceted process combining elements such as crafting a plot, developing interesting characters, and using evocative language. While large language models (LLMs) show promise for story writing, they currently rely heavily on intricate prompting, which limits their use. We propose Agents' Room, a generation framework inspired by narrative theory, that decomposes narrative writing into subtasks tackled by specialized agents. To illustrate our method, we introduce Tell Me A Story, a high-quality dataset of complex writing prompts and human-written stories, and a novel evaluation framework designed specifically for assessing long narratives. We show that Agents' Room generates stories that are preferred by expert evaluators over those produced by baseline systems by leveraging collaboration and specialization to decompose the complex story writing task into tractable components. We provide extensive analysis with automated and human-based metrics of the generated output.

Downsampling layers are crucial building blocks in CNN architectures, which help to increase the receptive field for learning high-level features and reduce the amount of memory/computation in the model. In this work, we study the generalization of the uniform downsampling layer for group equivariant architectures, e.g., $G$-CNNs. That is, we aim to downsample signals (feature maps) on general finite groups *with* anti-aliasing. This involves the following: **(a)** Given a finite group and a downsampling rate, we present an algorithm to form a suitable choice of subgroup. **(b)** Given a group and a subgroup, we study the notion of bandlimited-ness and propose how to perform anti-aliasing. Notably, our method generalizes the notion of downsampling based on classical sampling theory. When the signal is on a cyclic group, i.e., periodic, our method recovers the standard downsampling of an ideal low-pass filter followed by a subsampling operation. Finally, we conducted experiments on image classification tasks demonstrating that the proposed downsampling operation improves accuracy, better preserves equivariance, and reduces model size when incorporated into $G$-equivariant networks

In numerous applications of machine learning, Hessians and Jacobians exhibit sparsity, a property that can be leveraged to vastly accelerate their computation. While the usage of automatic differentiation in machine learning is ubiquitous, automatic sparse differentiation (ASD) remains largely unknown. This post introduces ASD, explaining its key components and their roles in the computation of both sparse Jacobians and Hessians. We conclude with a practical demonstration showcasing the performance benefits of ASD._First-order optimization is ubiquitous in machine learning (ML) but second-order optimization is much less common. The intuitive reason is that high-dimensional vectors (gradients) are cheap, whereas high-dimensional matrices (Hessians) are expensive. Luckily, in numerous applications of ML to science or engineering, Hessians and Jacobians exhibit sparsity: most of their coefficients are known to be zero. Leveraging this sparsity can vastly accelerate automatic differentiation (AD) for Hessians and Jacobians, while decreasing its memory requirements. Yet, while traditional AD is available in many high-level programming languages like Python and Julia, automatic sparse differentiation (ASD) is not as widely used. One reason is that the underlying theory was developed outside of the ML research ecosystem, by people more familiar with low-level programming languages.With this blog post, we aim to shed light on the inner workings of ASD, bridging the gap between the ML and AD communities by presenting well established techniques from the latter field. We start out with a short introduction to traditional AD, covering the computation of Jacobians in both forward and reverse mode. We then dive into the two primary components of ASD: sparsity pattern detection and matrix coloring. Having described the computation of sparse Jacobians, we move on to sparse Hessians.We conclude with a practical demonstration of ASD, providing performance benchmarks and guidance on when to use ASD over AD.

The predominant success of diffusion models in generative modeling has spurred significant interest in understanding their theoretical foundations. In this work, we propose a feature learning framework aimed at analyzing and comparing the training dynamics of diffusion models with those of traditional classification models. Our theoretical analysis demonstrates that diffusion models, due to the denoising objective, are encouraged to learn more balanced and comprehensive representations of the data. In contrast, neural networks with a similar architecture trained for classification tend to prioritize learning specific patterns in the data, often focusing on easy-to-learn components. To support these theoretical insights, we conduct several experiments on both synthetic and real-world datasets, which empirically validate our findings and highlight the distinct feature learning dynamics in diffusion models compared to classification.

The success of most existing cross-modal retrieval methods heavily relies on the assumption that the given queries follow the same distribution of the source domain. However, such an assumption is easily violated in real-world scenarios due to the complexity and diversity of queries, thus leading to the query shift problem.Specifically, query shift refers to the online query stream originating from the domain that follows a different distribution with the source one.In this paper, we observe that query shift would not only diminish the uniformity (namely, within-modality scatter) of the query modality but also amplify the gap between query and gallery modalities. Based on the observations, we propose a novel method dubbed Test-time adaptation for Cross-modal Retrieval (TCR). In brief, TCR employs a novel module to refine the query predictions (namely, retrieval results of the query) and a joint objective to prevent query shift from disturbing the common space, thus achieving online adaptation for the cross-modal retrieval models with query shift.Expensive experiments demonstrate the effectiveness of the proposed TCR against query shift. Code is available at https://github.com/XLearning-SCU/2025-ICLR-TCR.

In the open world, detecting out-of-distribution (OOD) data, whose labels are disjoint with those of in-distribution (ID) samples, is important for reliable deep neural networks (DNNs). To achieve better detection performance, one type of approach proposes to fine-tune the model with auxiliary OOD datasets to amplify the difference between ID and OOD data through a separation loss defined on model outputs. However, none of these studies consider enlarging the feature disparity, which should be more effective compared to outputs. The main difficulty lies in the diversity of OOD samples, which makes it hard to describe their feature distribution, let alone design losses to separate them from ID features. In this paper, we neatly fence off the problem based on an aggregation property of ID features named Neural Collapse (NC). NC means that the penultimate features of ID samples within a class are nearly identical to the last layer weight of the corresponding class. Based on this property, we propose a simple but effective loss called Separation Loss, which binds the features of OOD data in a subspace orthogonal to the principal subspace of ID features formed by NC. In this way, the features of ID and OOD samples are separated by different dimensions. By optimizing the feature separation loss rather than purely enlarging output differences, our detection achieves SOTA performance on CIFAR10, CIFAR100 and ImageNet benchmarks without any additional data augmentation or sampling, demonstrating the importance of feature separation in OOD detection. Code is availableat https://github.com/Wuyingwen/Pursuing-Feature-Separation-for-OOD-Detection.

Finding meaningful distances between high-dimensional data samples is an important scientific task. To this end, we propose a new tree-Wasserstein distance (TWD) for high-dimensional data with two key aspects. First, our TWD is specifically designed for data with a latent feature hierarchy, i.e., the features lie in a hierarchical space, in contrast to the usual focus on embedding samples in hyperbolic space. Second, while the conventional use of TWD is to speed up the computation of the Wasserstein distance, we use its inherent tree as a means to learn the latent feature hierarchy. The key idea of our method is to embed the features into a multi-scale hyperbolic space using diffusion geometry and then present a new tree decoding method by establishing analogies between the hyperbolic embedding and trees. We show that our TWD computed based on data observations provably recovers the TWD defined with the latent feature hierarchy and that its computation is efficient and scalable. We showcase the usefulness of the proposed TWD in applications to word-document and single-cell RNA-sequencing datasets, demonstrating its advantages over existing TWDs and methods based on pre-trained models.

Understanding identifiability of latent content and style variables from unaligned multi-domain data is essential for tasks such asdomain translation and data generation. Existing works on content-style identification were often developed under somewhat stringent conditions, e.g., that all latent components are mutually independent and that the dimensions of the content and style variables are known. We introduce a new analytical framework via cross-domain latent distribution matching (LDM), which establishes content-style identifiability under substantially more relaxed conditions. Specifically, we show that restrictive assumptions such as component-wise independence of the latent variables can be removed. Most notably, we prove that prior knowledge of the content and style dimensions is not necessary for ensuring identifiability, if sparsity constraints are properly imposed onto the learned latent representations. Bypassing the knowledge of the exact latent dimension has been a longstanding aspiration in unsupervised representation learning---our analysis is the first to underpin its theoretical and practical viability. On the implementation side, we recast the LDM formulation into a regularized multi-domain GAN loss with coupled latent variables. We show that the reformulation is equivalent to LDM under mild conditions---yet requiring considerably less computational resource. Experiments corroborate with our theoretical claims.

We explore brokerage between traders in an online learning framework.At any round $t$, two traders meet to exchange an asset, provided the exchange is mutually beneficial.The broker proposes a trading price, and each trader tries to sell their asset or buy the asset from the other party, depending on whether the price is higher or lower than their private valuations.A trade happens if one trader is willing to sell and the other is willing to buy at the proposed price.Previous work provided guidance to a broker aiming at enhancing traders' total earnings by maximizing the *gain from trade*, defined as the sum of the traders' net utilities after each interaction.This classical notion of reward can be highly unfair to traders with small profit margins, and far from the real-life utility of the broker.For these reasons, we investigate how the broker should behave to maximize the trading volume, i.e., the *total number of trades*.We model the traders' valuations as an i.i.d. process with an unknown distribution.If the traders' valuations are revealed after each interaction (full-feedback), and the traders' valuations cumulative distribution function (cdf) is continuous, we provide an algorithm achieving logarithmic regret and show its optimality up to constants.If only their willingness to sell or buy at the proposed price is revealed after each interaction ($2$-bit feedback), we provide an algorithm achieving poly-logarithmic regret when the traders' valuations cdf is Lipschitz and show its near-optimality.We complement our results by analyzing the implications of dropping the regularity assumptions on the unknown traders' valuations cdf. If we drop the continuous cdf assumption, the regret rate degrades to $\Theta(\sqrt{T})$ in the full-feedback case, where $T$ is the time horizon. If we drop the Lipschitz cdf assumption, learning becomes impossible in the $2$-bit feedback case.

The well-known generalization problem hinders the application of artificial neural networks in continuous-time prediction tasks with varying latent dynamics. In sharp contrast, biological systems can neatly adapt to evolving environments benefiting from real-time feedback mechanisms. Inspired by the feedback philosophy, we present feedback neural networks, showing that a feedback loop can flexibly correct the learned latent dynamics of neural ordinary differential equations (neural ODEs), leading to a prominent generalization improvement. The feedback neural network is a novel two-DOF neural network, which possesses robust performance in unseen scenarios with no loss of accuracy performance on previous tasks. A linear feedback form is presented to correct the learned latent dynamics firstly, with a convergence guarantee. Then, domain randomization is utilized to learn a nonlinear neural feedback form. Finally, extensive tests including trajectory prediction of a real irregular object and model predictive control of a quadrotor with various uncertainties, are implemented, indicating significant improvements over state-of-the-art model-based and learning-based methods.

Test-time adaptation (TTA) aims to adapt a pre-trained model to the target domain using only unlabeled test samples. Most existing TTA approaches rely on definite pseudo-labels, inevitably introducing false labels and failing to capture uncertainty for each test sample. This prevents pseudo-labels from being flexibly refined as the model adapts during training, limiting their potential for performance improvement. To address this, we propose the Progressive Adaptation with Selective Label Enhancement (PASLE) framework. Instead of definite labels, PASLE assigns candidate pseudo-label sets to uncertain ones via selective label enhancement. Specifically, PASLE partitions data into confident/uncertain subsets, assigning one-hot labels to confident samples and candidate sets to uncertain ones. The model progressively trains on certain/uncertain pseudo-labeled data while dynamically refining uncertain pseudo-labels, leveraging increasing target adaptation monitored throughout training. Experiments on various benchmark datasets validate the effectiveness of the proposed approach.

Researchers and practitioners in natural language processing and computational linguistics frequently observe and analyze the real language usage in large-scale corpora.For that purpose, they often employ off-the-shelf pattern-matching tools, such as grep, and keyword-in-context concordancers, which is widely used in corpus linguistics for gathering examples.Nonetheless, these existing techniques rely on surface-level string matching, and thus they suffer from the major limitation of not being able to handle orthographic variations and paraphrasing---notable and common phenomena in any natural language.In addition, existing continuous approaches such as dense vector search tend to be overly coarse, often retrieving texts that are unrelated but share similar topics.Given these challenges, we propose a novel algorithm that achieves soft (or semantic) yet efficient pattern matching by relaxing a surface-level matching with word embeddings.Our algorithm is highly scalable with respect to the size of the corpus text utilizing inverted indexes.We have prepared an efficient implementation, and we provide an accessible web tool.Our experiments demonstrate that the proposed method(i) can execute searches on billion-scale corpora in less than a second, which is comparable in speed to surface-level string matching and dense vector search;(ii) can extract harmful instances that semantically match queries from a large set of English and Japanese Wikipedia articles;and (iii) can be effectively applied to corpus-linguistic analyses of Latin, a language with highly diverse inflections.

Unsupervised meta-learning aims to learn feature representations from unsupervised datasets that can transfer to downstream tasks with limited labeled data.In this paper, we propose a novel approach to unsupervised meta-learning that leverages the generalization abilities of in-context learning observed in transformer architectures. Our method reframes meta-learning as a sequence modeling problem, enabling the transformer encoder to learn task context from support images and utilize it to predict query images. At the core of our approach lies the creation of diverse tasks generated using a combination of data augmentations and a mixing strategy that challenges the model during training while fostering generalization to unseen tasks at test time. Experimental results on benchmark datasets showcase the superiority of our approach over existing unsupervised meta-learning baselines, establishing it as the new state-of-the-art. Remarkably, our method achieves competitive results with supervised and self-supervised approaches, underscoring its efficacy in leveraging generalization over memorization.

The fine-tuning of deep pre-trained models has revealed compositional properties, with multiple specialized modules that can be arbitrarily composed into a single, multi-task model. However, identifying the conditions that promote compositionality remains an open issue, with recent efforts concentrating mainly on linearized networks. We conduct a theoretical study that attempts to demystify compositionality in standard non-linear networks through the second-order Taylor approximation of the loss function. The proposed formulation highlights the importance of staying within the pre-training basin to achieve composable modules. Moreover, it provides the basis for two dual incremental training algorithms: the one from the perspective of multiple models trained individually, while the other aims to optimize the composed model as a whole. We probe their application in incremental classification tasks and highlight some valuable skills. In fact, the pool of incrementally learned modules not only supports the creation of an effective multi-task model but also enables unlearning and specialization in certain tasks. Code available at https://github.com/aimagelab/mammoth

Task arithmetic has emerged as a promising approach for editing models by representing task-specific knowledge as composable task vectors. However, existing methods rely on network linearization to derive task vectors, leading to computational bottlenecks during training and inference. Moreover, linearization alone does not ensure weight disentanglement, the key property that enables conflict-free composition of task vectors. To address this, we propose TaLoS which allows to build sparse task vectors with minimal interference without requiring explicit linearization and sharing information across tasks. We find that pre-trained models contain a subset of parameters with consistently low gradient sensitivity across tasks, and that sparsely updating only these parameters allows for promoting weight disentanglement during fine-tuning. Our experiments prove that TaLoS improves training and inference efficiency while outperforming current methods in task addition and negation. By enabling modular parameter editing, our approach fosters practical deployment of adaptable foundation models in real-world applications.

Vision Foundation Models (VFMs) have demonstrated outstanding performance on numerous downstream tasks. However, due to their inherent representation biases originating from different training paradigms, VFMs exhibit advantages and disadvantages across distinct vision tasks. Although amalgamating the strengths of multiple VFMs for downstream tasks is an intuitive strategy, effectively exploiting these biases remains a significant challenge. In this paper, we propose a novel and versatile "Swiss Army Knife" (SAK) solution, which adaptively distills knowledge from a committee of VFMs to enhance multi-task learning. Unlike existing methods that use a single backbone for knowledge transfer, our approach preserves the unique representation bias of each teacher by collaborating the lightweight Teacher-Specific Adapter Path modules with the Teacher-Agnostic Stem. Through dynamic selection and combination of representations with Mixture-of-Representations Routers, our SAK is capable of synergizing the complementary strengths of multiple VFMs. Extensive experiments show that our SAK remarkably outperforms prior state of the arts in multi-task learning by 10% on the NYUD-v2 benchmark, while also providing a flexible and robust framework that can readily accommodate more advanced model designs.

Few-shot adaptation for Vision-Language Models (VLMs) presents a dilemma: balancing in-distribution accuracy with out-of-distribution generalization. Recent research has utilized low-level concepts such as visual attributes to enhance generalization. However, this study reveals that VLMs overly rely on a small subset of attributes on decision-making, which co-occur with the category but are not inherently part of it, termed spuriously correlated attributes. This biased nature of VLMs results in poor generalization. To address this, 1) we first propose Spurious Attribute Probing (SAP), identifying and filtering out these problematic attributes to significantly enhance the generalization of existing attribute-based methods; 2) We introduce Spurious Attribute Shielding (SAS), a plug-and-play module that mitigates the influence of these attributes on prediction, seamlessly integrating into various Parameter-Efficient Fine-Tuning (PEFT) methods. In experiments, SAP and SAS significantly enhance accuracy on distribution shifts across 11 datasets and 3 generalization tasks without compromising downstream performance, establishing a new state-of-the-art benchmark.

Test-time adaptation (TTA) has demonstrated significant potential in addressing distribution shifts between training and testing data. Open-set test-time adaptation (OSTTA) aims to adapt a source pre-trained model online to an unlabeled target domain that contains unknown classes. This task becomes more challenging when multiple modalities are involved. Existing methods have primarily focused on unimodal OSTTA, often filtering out low-confidence samples without addressing the complexities of multimodal data. In this work, we present Adaptive Entropy-aware Optimization (AEO), a novel framework specifically designed to tackle Multimodal Open-set Test-time Adaptation (MM-OSTTA) for the first time. Our analysis shows that the entropy difference between known and unknown samples in the target domain strongly correlates with MM-OSTTA performance. To leverage this, we propose two key components: Unknown-aware Adaptive Entropy Optimization (UAE) and Adaptive Modality Prediction Discrepancy Optimization (AMP). These components enhance the model’s ability to distinguish unknown class samples during online adaptation by amplifying the entropy difference between known and unknown samples. To thoroughly evaluate our proposed methods in the MM-OSTTA setting, we establish a new benchmark derived from existing datasets. This benchmark includes two downstream tasks – action recognition and 3D semantic segmentation – and incorporates five modalities: video, audio, and optical flow for action recognition, as well as LiDAR and camera for 3D semantic segmentation. Extensive experiments across various domain shift situations demonstrate the efficacy and versatility of the AEO framework. Additionally, we highlight the strong performance of AEO in long-term and continual MM-OSTTA settings, both of which are challenging and highly relevant to real-world applications. This underscores AEO’s robustness and adaptability in dynamic environments. Our source code and benchmarks are available at https://github.com/donghao51/AEO.

Modern deep learning models have the ability to generate high-dimensional vectors whose similarity reflects semantic resemblance. Thus, similarity search, i.e., the operation of retrieving those vectors in a large collection that are similar to a given query, has become a critical component of a wide range of applications that demand highly accurate and timely answers. In this setting, the high vector dimensionality puts similarity search systems under compute and memory pressure, leading to subpar performance. Additionally, cross-modal retrieval tasks have become increasingly common, e.g., where a user inputs a text query to find the most relevant images for that query. However, these queries often have different distributions than the database embeddings, making it challenging to achieve high accuracy. In this work, we present LeanVec, a framework that combines linear dimensionality reduction with vector quantization to accelerate similarity search on high-dimensional vectors while maintaining accuracy. We present LeanVec variants for in-distribution (ID) and out-of-distribution (OOD) queries. LeanVec-ID yields accuracies on par with those from recently introduced deep learning alternatives whose computational overhead precludes their usage in practice. LeanVec-OOD uses a novel technique for dimensionality reduction that considers the query and database distributions to simultaneously boost the accuracy and the performance of the framework even further (even presenting competitive results when the query and database distributions match). All in all, our extensive and varied experimental results show that LeanVec produces state-of-the-art results, with up to 3.7x improvement in search throughput and up to 4.9x faster index build time over the state of the art.

Large Language Models (LLMs) have demonstrated strong reasoning and memorization capabilities via pretraining on massive textual corpora. However, this poses risk of privacy and copyright violations, highlighting the need for efficient machine unlearning methods that remove sensitive data without retraining from scratch. While Gradient Ascent (GA) is commonly used to unlearn by reducing the likelihood of generating unwanted content, it leads to unstable optimization and catastrophic forgetting of retrained knowledge. We find that combining GA with low-rank adaptation results in poor trade-offs between computational cost and generative performance. To address these challenges, we propose Low-rank Knowledge Unlearning (LoKU), a novel framework that enables robust and efficient unlearning for LLMs. First, we introduce Inverted Hinge Loss, which suppresses unwanted tokens while maintaining fluency by boosting the probability of the next most likely token. Second, we develop a data-adaptive initialization for LoRA adapters via low-rank approximation weighted with relative Fisher information, thereby focusing updates on parameters critical for removing targeted knowledge. Experiments on the Training Data Extraction Challenge dataset using GPT-Neo models as well as on the TOFU benchmark with Phi-1.5B and Llama2-7B models demonstrate that our approach effectively removes sensitive information while maintaining reasoning and generative capabilities with minimal impact. Our implementation can be found in https://github.com/csm9493/efficient-llm-unlearning.

As diffusion models are deployed in real-world settings and their performance driven by training data, appraising the contribution of data contributors is crucial to creating incentives for sharing quality data and to implementing policies for data compensation. Depending on the use case, model performance corresponds to various global properties of the distribution learned by a diffusion model (e.g., overall aesthetic quality). Hence, here we address the problem of attributing global properties of diffusion models to data contributors. The Shapley value provides a principled approach to valuation by uniquely satisfying game-theoretic axioms of fairness. However, estimating Shapley values for diffusion models is computationally impractical because it requires retraining and rerunning inference on many subsets of data contributors. We introduce a method to efficiently retrain and rerun inference for Shapley value estimation, by leveraging model pruning and fine-tuning. We evaluate the utility of our method with three use cases: (i) image quality for a DDPM trained on a CIFAR dataset, (ii) demographic diversity for an LDM trained on CelebA-HQ, and (iii) aesthetic quality for a Stable Diffusion model LoRA-finetuned on Post-Impressionist artworks. Our results empirically demonstrate that our framework can identify important data contributors across global properties, outperforming existing attribution methods for diffusion models.

Machine learning is increasingly used to select which individuals receive limited-resource interventions in domains such as human services, education, development, and more. However, it is often not apparent what the right quantity is for models to predict. In particular, policymakers rarely have access to data from a randomized controlled trial (RCT) that would enable accurate estimates of treatment effects -- which individuals would benefit more from the intervention. Observational data is more likely to be available, creating a substantial risk of bias in treatment effect estimates. Practitioners instead commonly use a technique termed "risk-based targeting" where the model is just used to predict each individual's status quo outcome (an easier, non-causal task). Those with higher predicted risk are offered treatment. There is currently almost no empirical evidence to inform which choices lead to the most effect machine learning-informed targeting strategies in social domains. In this work, we use data from 5 real-world RCTs in a variety of domains to empirically assess such choices. We find that when treatment effects can be estimated reliably (which we simulate by using direct outcome observations), treatment effect based targeting substantially outperforms risk-based targeting, even when treatment effect estimates are biased. Moreover, these results hold even when the policymaker has strong normative preferences for assisting higher-risk individuals. However, when treatment effects must be predicted from features alone (as is always the case in practice), performance can degrade significantly due to limited data making it difficult to learn accurate mappings from features to treatment effects. Our results suggest treatment effect targeting has significant potential benefits, but realizing these benefits requires careful attention to model training and validation.

Audio-visual speech recognition (AVSR) incorporates auditory and visual modalities to improve recognition accuracy, particularly in noisy environments where audio-only speech systems are insufficient. While previous research has largely addressed audio disruptions, few studies have dealt with visual corruptions, e.g., lip occlusions or blurred videos, which are also detrimental. To address this real-world challenge, we propose CAV2vec, a novel self-supervised speech representation learning framework particularly designed to handle audio-visual joint corruption. CAV2vec employs a self-distillation approach with a corrupted prediction task, where the student model learns to predict clean targets, generated by the teacher model, with corrupted input frames. Specifically, we suggest a unimodal multi-task learning, which distills cross-modal knowledge and aligns the corrupted modalities, by predicting clean audio targets with corrupted videos, and clean video targets with corrupted audios. This strategy mitigates the dispersion in the representation space caused by corrupted modalities, leading to more reliable and robust audio-visual fusion. Our experiments on robust AVSR benchmarks demonstrate that the corrupted representation learning method significantly enhances recognition accuracy across generalized environments involving various types of corruption. Our code is available at https://github.com/sungnyun/cav2vec.

Collaborative learning of large language models (LLMs) has emerged as anew paradigm for utilizing private data from different parties to guaranteeefficiency and privacy. Meanwhile, Knowledge Editing (KE) for LLMs has alsogarnered increased attention due to its ability to manipulate the behaviors ofLLMs explicitly, yet leaves the collaborative KE case—in which knowledgeedits of multiple parties are aggregated in a privacy-preserving and continualmanner—unexamined. To this end, this manuscript dives into the first investigation of collaborative KE, in which we start by carefully identifying the uniquethree challenges therein, including knowledge overlap, knowledge conflict, andknowledge forgetting. We then propose a non-destructive collaborative KEframework, COLLABEDIT, which employs a novel model merging mechanismto mimic the global KE behavior while preventing the severe performance drop.Extensive experiments on two canonical datasets demonstrate the superiority ofCOLLABEDIT compared to other destructive baselines, and results shed light onaddressing three collaborative KE challenges and future applications. Our code isavailable at https://github.com/LINs-lab/CollabEdit.

Large language models memorize parts of their training data. Memorizing short snippets and facts is required to answer questions about the world and to be fluent in any language. But models have also been shown to reproduce long verbatim sequences of memorized text when prompted by a motivated adversary. In this work, we investigate an intermediate regime of memorization that we call non-adversarial reproduction, where we quantify the overlap between model responses and pretraining data when responding to natural and benign prompts. For a variety of innocuous prompt categories (e.g., writing a letter or a tutorial), we show that up to 15% of the text output by popular conversational language models overlaps with snippets from the Internet. In worst cases, we find generations where 100% of the content can be found exactly online. For the same tasks, we find that human-written text has far less overlap with Internet data. We further study whether prompting strategies can close this reproduction gap between models and humans. While appropriate prompting can reduce non-adversarial reproduction on average, we find that mitigating worst-case reproduction of training data requires stronger defenses—even for benign interactions.

In this paper, we introduce the $\ell_p^p$-error metric (for $p \geq 2$) when answering linear queries under the constraint of differential privacy. We characterize such an error under $(\epsilon,\delta)$-differential privacy in the natural add/remove model. Before this paper, tight characterization in the hardness of privately answering linear queries was known under $\ell_2^2$-error metric (Edmonds et al. 2020) and $\ell_p^2$-error metric for unbiased mechanisms in the substitution model (Nikolov et al. 2024). As a direct consequence of our results, we give tight bounds on answering prefix sum and parity queries under differential privacy for all constant $p$ in terms of the $\ell_p^p$ error, generalizing the bounds in Hhenzinger et al. for $p=2$.

Training Data Detection (TDD) is a task aimed at determining whether a specific data instance is used to train a machine learning model. In the computer security literature, TDD is also referred to as Membership Inference Attack (MIA). Given its potential to assess the risks of training data breaches, ensure copyright authentication, and verify model unlearning, TDD has garnered significant attention in recent years, leading to the development of numerous methods. Despite these advancements, there is no comprehensive benchmark to thoroughly evaluate the effectiveness of TDD methods.In this work, we introduce TDDBench, which consists of 13 datasets spanning three data modalities: image, tabular, and text. We benchmark 21 different TDD methods across four detection paradigms and evaluate their performance from five perspectives: average detection performance, best detection performance, memory consumption, and computational efficiency in both time and memory. With TDDBench, researchers can identify bottlenecks and areas for improvement in TDD algorithms, while practitioners can make informed trade-offs between effectiveness and efficiency when selecting TDD algorithms for specific use cases. Our extensive experiments also reveal the generally unsatisfactory performance of TDD algorithms across different datasets. To enhance accessibility and reproducibility, we open-source TDDBench for the research community at https://github.com/zzh9568/TDDBench.

Large language models (LLMs) offer personalized responses based on user interactions, but this use case raises serious privacy concerns. Homomorphic encryption (HE) is a cryptographic protocol supporting arithmetic computations in encrypted states and provides a potential solution for privacy-preserving machine learning (PPML). However, the computational intensity of transformers poses challenges for applying HE to LLMs. In this work, we propose a modified HE-friendly transformer architecture with an emphasis on inference following personalized (private) fine-tuning. Utilizing LoRA fine-tuning and Gaussian kernels, we achieve significant computational speedups---6.94$\times$ for fine-tuning and 2.3$\times$ for inference---while maintaining performance comparable to plaintext models. Our findings provide a viable proof of concept for offering privacy-preserving LLM services in areas where data protection is crucial. Our code is available on GitHub.

High-quality open-source datasets, which necessitate substantial efforts for curation, has become the primary catalyst for the swift progress of deep learning. Concurrently, protecting these datasets is paramount for the well-being of the data owner. Dataset ownership verification emerges as a crucial method in this domain, but existing approaches are often limited to supervised models and cannot be directly extended to increasingly popular unsupervised pre-trained models. In this work, we propose the first dataset ownership verification method tailored specifically for self-supervised pre-trained models by contrastive learning. Its primary objective is to ascertain whether a suspicious black-box backbone has been pre-trained on a specific unlabeled dataset, aiding dataset owners in upholding their rights. The proposed approach is motivated by our empirical insights that when models are trained with the target dataset, the unary and binary instance relationships within the embedding space exhibit significant variations compared to models trained without the target dataset. We validate the efficacy of this approach across multiple contrastive pre-trained models including SimCLR, BYOL, SimSiam, MOCO v3, and DINO. The results demonstrate that our method rejects the null hypothesis with a $p$-value markedly below $0.05$, surpassing all previous methodologies. Our code is available at https://github.com/xieyc99/DOV4CL.

Reinforcement learning from human feedback (RLHF) is a technique for training AI systems to align with human goals. RLHF has emerged as the central method used to finetune state-of-the-art large language models (LLMs). Despite this popularity, there has been relatively little public work systematizing its flaws. In this paper, we (1) survey open problems and fundamental limitations of RLHF and related methods; (2) overview techniques to understand, improve, and complement RLHF in practice; and (3) propose auditing and disclosure standards to improve societal oversight of RLHF systems. Our work emphasizes the limitations of RLHF and highlights the importance of a multi-layered approach to the development of safer AI systems.

Backdoor attacks on deep neural networks (DNNs) have emerged as a significant security threat, allowing adversaries to implant hidden malicious behaviors during the model training phase. Pre-processing-based defense, which is one of the most important defense paradigms, typically focuses on input transformations or backdoor trigger inversion (BTI) to deactivate or eliminate embedded backdoor triggers during the inference process. However, these methods suffer from inherent limitations: transformation-based defenses often fail to balance model utility and defense performance, while BTI-based defenses struggle to accurately reconstruct trigger patterns without prior knowledge. In this paper, we propose REFINE, an inversion-free backdoor defense method based on model reprogramming. REFINE consists of two key components: \textbf{(1)} an input transformation module that disrupts both benign and backdoor patterns, generating new benign features; and \textbf{(2)} an output remapping module that redefines the model's output domain to guide the input transformations effectively. By further integrating supervised contrastive loss, REFINE enhances the defense capabilities while maintaining model utility. Extensive experiments on various benchmark datasets demonstrate the effectiveness of our REFINE and its resistance to potential adaptive attacks.

Causal Transformers are trained to predict the next token for a given context. While it is widely accepted that self-attention is crucial for encoding the causal structure of sequences, the precise underlying mechanism behind this in-context autoregressive learning ability remains unclear. In this paper, we take a step towards understanding this phenomenon by studying the approximation ability of Transformers for next-token prediction. Specifically, we explore the capacity of causal Transformers to predict the next token $x_{t+1}$ given an autoregressive sequence $(x_1, \dots, x_t)$ as a prompt, where $ x_{t+1} = f(x_t) $, and $ f $ is a context-dependent function that varies with each sequence.On the theoretical side, we focus on specific instances, namely when $ f $ is linear or when $ (x_t)$ is periodic. We explicitly construct a Transformer (with linear, exponential, or softmax attention) that learns the mapping $f$ in-context through a causal kernel descent method. The causal kernel descent method we propose provably estimates $x_{t+1} $ based solely on past and current observations $ (x_1, \dots, x_t) $, with connections to the Kaczmarz algorithm in Hilbert spaces. We present experimental results that validate our theoretical findings and suggest their applicability to more general mappings $f$.

Mask-based explanation methods offer a powerful framework for interpreting deep learning model predictions across diverse data modalities, such as images and time series, in which the central idea is to identify an instance-dependent mask that minimizes the performance drop from the resulting masked input. Different objectives for learning such masks have been proposed, all of which, in our view, can be unified under an information-theoretic framework that balances performance degradation of the masked input with the complexity of the resulting masked representation. Typically, these methods initialize the masks either uniformly or as all-ones.In this paper, we argue that an effective mask initialization strategy is as important as the development of novel learning objectives, particularly in light of the significant computational costs associated with existing mask-based explanation methods. To this end, we introduce a new gradient-based initialization technique called StartGrad, which is the first initialization method specifically designed for mask-based post-hoc explainability methods. Compared to commonly used strategies, StartGrad is provably superior at initialization in striking the aforementioned trade-off. Despite its simplicity, our experiments demonstrate that StartGrad enhances the optimization process of various state-of-the-art mask-explanation methods by reaching target metrics faster and, in some cases, boosting their overall performance.

Cryo-electron microscopy (cryo-EM) is a powerful technique in structural biology and drug discovery, enabling the study of biomolecules at high resolution. Significant advancements by structural biologists using cryo-EM have led to the production of around 40k protein density maps at various resolutions. However, cryo-EM data processing algorithms have yet to fully benefit from our knowledge of biomolecular density maps, with only a few recent models being data-driven but limited to specific tasks. In this study, we present CryoFM, a foundation model designed as a generative model, learning the distribution of high-quality density maps and generalizing effectively to downstream tasks. Built on flow matching, CryoFM is trained to accurately capture the prior distribution of biomolecular density maps. Furthermore, we introduce a flow posterior sampling method that leverages CryoFM as a flexible prior for several downstream tasks in cryo-EM and cryo-electron tomography (cryo-ET) without the need for fine-tuning, achieving state-of-the-art performance on most tasks and demonstrating its potential as a foundational model for broader applications in these fields.

We propose a novel autoregressive modeling approach for speech synthesis, combining a variational autoencoder (VAE) with a multi-modal latent space and an autoregressive model that uses Gaussian Mixture Models (GMM) as the conditional probability distribution. Unlike previous methods that rely on residual vector quantization, our model leverages continuous speech representations from the VAE's latent space, greatly simplifying the training and inference pipelines. We also introduce a stochastic monotonic alignment mechanism to enforce strict monotonic alignments. Our approach significantly outperforms the state-of-the-art autoregressive model VALL-E in both subjective and objective evaluations, achieving these results with only 10.3\% of VALL-E's parameters. This demonstrates the potential of continuous speech language models as a more efficient alternative to existing quantization-based speech language models. Sample audio can be found at \url{https://tinyurl.com/gmm-lm-tts}.

Despite the success of Test-time adaptation (TTA), recent work has shown that adding relatively small adversarial perturbations to a limited number of samples leads to significant performance degradation. Therefore, it is crucial to rigorously evaluate existing TTA algorithms against relevant threats and implement appropriate security countermeasures. Importantly, existing threat models assume test-time samples will be labeled, which is impractical in real-world scenarios. To address this gap, we propose a new attack algorithm that does not rely onaccess to labeled test samples, thus providing a concrete way to assess the security vulnerabilities of TTA algorithms. Our attack design is grounded in theoretical foundations and can generate strong attacks against different state of the art TTA methods. In addition, we show that existing defense mechanisms are almost ineffective, which emphasizes the need for further research on TTA security. Through extensive experiments on CIFAR10-C, CIFAR100-C, and ImageNet-C, we demonstrate that our proposed approach closely matches the performance of state-of-the-art attack benchmarks, even without access to labeled samples. In certain cases, our approach generates stronger attacks, e.g., more than 4% higher error rate on CIFAR10-C.

We give a principled method for decomposing the predictive uncertainty of a model into aleatoric and epistemic components with explicit semantics relating them to the real-world data distribution. While many works in the literature have proposed such decompositions, they lack the type of formal guarantees we provide. Our method is based on the new notion of higher-order calibration, which generalizes ordinary calibration to the setting of higher-order predictors that predict _mixtures_ over label distributions at every point. We show how to measure as well as achieve higher-order calibration using access to $k$-snapshots, namely examples where each point has $k$ independent conditional labels. Under higher-order calibration, the estimated aleatoric uncertainty at a point is guaranteed to match the real-world aleatoric uncertainty averaged over all points where the prediction is made. To our knowledge, this is the first formal guarantee of this type that places no assumptions whatsoever on the real-world data distribution. Importantly, higher-order calibration is also applicable to existing higher-order predictors such as Bayesian and ensemble models and provides a natural evaluation metric for such models. We demonstrate through experiments that our method produces meaningful uncertainty decompositions in tasks such as image classification.

Many stakeholders---from model developers to policymakers---seek to minimize the risks of large language models (LLMs). Key to this goal is whether technical safeguards can impede the misuse of LLMs, even when models are customizable via fine-tuning or when model weights are openly available. Several recent studies have proposed methods to produce durable LLM safeguards for open-weight LLMs that can withstand adversarial modifications of the model's weights via fine-tuning. This holds the promise of raising adversaries' costs even under strong threat models where adversaries can directly fine-tune parameters. However, we caution against over-reliance on such methods in their current state. Through several case studies, we demonstrate that even the evaluation of these defenses is exceedingly difficult and can easily mislead audiences into thinking that safeguards are more durable than they really are. We draw lessons from the failure modes that we identify and suggest that future research carefully cabin claims to more constrained, well-defined, and rigorously examined threat models, which can provide useful and candid assessments to stakeholders.

Explaining Graph Neural Network (XGNN) has gained growing attention to facilitate the trust of using GNNs, which is the mainstream method to learn graph data. Despite their growing attention, Existing XGNNs focus on improving the explanation performance, and its robustness under attacks is largely unexplored. We noticed that an adversary can slightly perturb the graph structure such that the explanation result of XGNNs is largely changed. Such vulnerability of XGNNs could cause serious issues particularly in safety/security-critical applications. In this paper, we take the first step to study the robustness of XGNN against graph perturbation attacks, and propose XGNNCert, the first provably robust XGNN. Particularly, our XGNNCert can provably ensure the explanation result for a graph under the worst-case graph perturbation attack is close to that without the attack, while not affecting the GNN prediction, when the number of perturbed edges is bounded. Evaluation results on multiple graph datasets and GNN explainers show the effectiveness of XGNNCert.

LLM self-evaluation relies on the LLM's own ability to estimate response correctness, which can greatly improve its deployment reliability. In this research track, we propose the Chain-of-Embedding (CoE) in the latent space to enable LLMs to perform output-free self-evaluation. CoE consists of all progressive hidden states produced during the inference time, which can be treated as the latent thinking path of LLMs. We find that when LLMs respond correctly and incorrectly, their CoE features differ, these discrepancies assist us in estimating LLM response correctness. Experiments in four diverse domains and seven LLMs fully demonstrate the effectiveness of our method. Meanwhile, its label-free design intent without any training and millisecond-level computational cost ensure real-time feedback in large-scale scenarios.More importantly, we provide interesting insights into LLM response correctness from the perspective of hidden state changes inside LLMs.

The fusion of raw sensor data to create a Bird's Eye View (BEV) representation is critical for autonomous vehicle planning and control. Despite the growing interest in using deep learning models for BEV semantic segmentation, anticipating segmentation errors and enhancing the explainability of these models remain underexplored. This paper introduces a comprehensive benchmark for predictive uncertainty quantification in BEV segmentation, evaluating multiple uncertainty quantification methods across three popular datasets with three representative network architectures. Our study focuses on the effectiveness of quantified uncertainty in detecting misclassified and out-of-distribution (OOD) pixels while also improving model calibration. Through empirical analysis, we uncover challenges in existing uncertainty quantification methods and demonstrate the potential of evidential deep learning techniques, which capture both aleatoric and epistemic uncertainty. To address these challenges, we propose a novel loss function, Uncertainty-Focal-Cross-Entropy (UFCE), specifically designed for highly imbalanced data, along with a simple uncertainty-scaling regularization term that improves both uncertainty quantification and model calibration for BEV segmentation.

We study the Differential Privacy (DP) guarantee of hidden-state Noisy-SGD algorithms over a bounded domain. Standard privacy analysis for Noisy-SGD assumes all internal states are revealed, which leads to a divergent R\'enyi DP bound with respect to the number of iterations. Ye & Shokri (2022) and Altschuler & Talwar (2022) proved convergent bounds for smooth (strongly) convex losses, and raise open questions about whether these assumptions can be relaxed. We provide positive answers by proving convergent R\'enyi DP bound for non-convex non-smooth losses, where we show that requiring losses to have H\"older continuous gradient is sufficient. We also provide a strictly better privacy bound compared to state-of-the-art results for smooth strongly convex losses. Our analysis relies on the improvement of shifted divergence analysis in multiple aspects, including forward Wasserstein distance tracking, identifying the optimal shifts allocation, and the H\"older reduction lemma. Our results further elucidate the benefit of hidden-state analysis for DP and its applicability.

This paper focuses on the challenge of machine unlearning, aiming to remove the influence of specific training data on machine learning models. Traditionally, the development of unlearning algorithms runs parallel with that of membership inference attacks (MIA), a type of privacy threat to determine whether a data instance was used for training. However, the two strands are intimately connected: one can view machine unlearning through the lens of MIA success with respect to removed data. Recognizing this connection, we propose a game-theoretic framework that integrates MIAs into the design of unlearning algorithms. Specifically, we model the unlearning problem as a Stackelberg game in which an unlearner strives to unlearn specific training data from a model, while an auditor employs MIAs to detect the traces of the ostensibly removed data. Adopting this adversarial perspective allows the utilization of new attack advancements, facilitating the design of unlearning algorithms. Our framework stands out in two ways. First, it takes an adversarial approach and proactively incorporates the attacks into the design of unlearning algorithms. Secondly, it uses implicit differentiation to obtain the gradients that limit the attacker's success, thus benefiting the process of unlearning. We present empirical results to demonstrate the effectiveness of the proposed approach for machine unlearning.

Harmful fine-tuning attack poses serious safety concerns for large language models' fine-tuning-as-a-service. While existing defenses have been proposed to mitigate the issue, their performances are still far away from satisfactory, and the root cause of the problem has not been fully recovered. To this end, we in this paper show that \textit{harmful perturbation} over the model weights could be a probable cause of alignment-broken. In order to attenuate the negative impact of harmful perturbation, we propose an alignment-stage solution, dubbed Booster. Technically, along with the original alignment loss, we append a loss regularizer in the alignment stage's optimization. The regularizer ensures that the model's harmful loss reduction after the simulated harmful perturbation is attenuated, thereby mitigating the subsequent fine-tuning risk. Empirical results show that Booster can effectively reduce the harmful score of the fine-tuned models while maintaining the performance of downstream tasks. Our code is available at https://github.com/git-disl/Booster

Although deep neural networks have demonstrated significant success due to theirpowerful expressiveness, most models struggle to meet practical requirements foruncertainty estimation. Concurrently, the entangled nature of deep neural net-works leads to a multifaceted problem, where various localized explanation tech-niques reveal that multiple unrelated features influence the decisions, thereby un-dermining interpretability. To address these challenges, we develop a BayesianNonnegative Decision Layer (BNDL), which reformulates deep neural networksas a conditional Bayesian non-negative factor analysis. By leveraging stochasticlatent variables, the BNDL can model complex dependencies and provide robustuncertainty estimation. Moreover, the sparsity and non-negativity of the latentvariables encourage the model to learn disentangled representations and decisionlayers, thereby improving interpretability. We also offer theoretical guaranteesthat BNDL can achieve effective disentangled learning. In addition, we developeda corresponding variational inference method utilizing a Weibull variational in-ference network to approximate the posterior distribution of the latent variables.Our experimental results demonstrate that with enhanced disentanglement capa-bilities, BNDL not only improves the model’s accuracy but also provides reliableuncertainty estimation and improved interpretability.

Recent advancements in generative modeling have significantly enhanced the reconstruction of audio waveforms from various representations. While diffusion models are adept at this task, they are hindered by latency issues due to their operation at the individual sample point level and the need for numerous sampling steps. In this study, we introduce RFWave, a cutting-edge multi-band Rectified Flow approach designed to reconstruct high-fidelity audio waveforms from Mel-spectrograms or discrete acoustic tokens. RFWave uniquely generates complex spectrograms and operates at the frame level, processing all subbands simultaneously to boost efficiency. Leveraging Rectified Flow, which targets a straight transport trajectory, RFWave achieves reconstruction with just 10 sampling steps. Our empirical evaluations show that RFWave not only provides outstanding reconstruction quality but also offers vastly superior computational efficiency, enabling audio generation at speeds up to 160 times faster than real-time on a GPU. Both an online demonstration and the source code are accessible.

Automated mechanistic interpretation research has attracted great interest due to its potential to scale explanations of neural network internals to large models. Existing automated circuit discovery work relies on activation patching or its approximations to identify subgraphs in models for specific tasks (circuits). They often suffer from slow runtime, approximation errors, and specific requirements of metrics, such as non-zero gradients.In this work, we introduce contextual decomposition for transformers (CD-T) to build interpretable circuits in large language models. CD-T can produce circuits at any level of abstraction and is the first to efficiently produce circuits as fine-grained as attention heads at specific sequence positions.CD-T is compatible to all transformer types, and requires no training or manually-crafted examples.CD-T consists of a set of mathematical equations to isolate contribution of model features. Through recursively computing contribution of all nodes in a computational graph of a model using CD-T followed by pruning, we are able to reduce circuit discovery runtime from hours to seconds compared to state-of-the-art baselines.On three standard circuit evaluation datasets (indirect object identification, greater-than comparisons, and docstring completion),we demonstrate that CD-T outperforms ACDC and EAP by better recovering the manual circuits with an average of 97% ROC AUC under low runtimes.In addition, we provide evidence that faithfulness of CD-T circuits is not due to random chance by showing our circuits are 80% more faithful than random circuits of up to 60% of the original model size. Finally, we show CD-T circuits are able to perfectly replicate original models' behavior(faithfulness = 1) using fewer nodes than the baselines for all tasks.Our results underscore the great promise of CD-T for efficient automated mechanistic interpretability, paving the way for new insights into the workings of large language models.

Minimal sufficient reasons represent a prevalent form of explanation - the smallest subset of input features which, when held constant at their corresponding values, ensure that the prediction remains unchanged. Previous post-hoc methods attempt to obtain such explanations but face two main limitations: (1) Obtaining these subsets poses a computational challenge, leading most scalable methods to converge towards suboptimal, less meaningful subsets; (2) These methods heavily rely on sampling out-of-distribution input assignments, potentially resulting in counterintuitive behaviors. To tackle these limitations, we propose in this work a self-supervised training approach, which we term sufficient subset training (SST). Using SST, we train models to generate concise sufficient reasons for their predictions as an integral part of their output. Our results indicate that our framework produces succinct and faithful subsets substantially more efficiently than competing post-hoc methods while maintaining comparable predictive performance.

Developing inherently interpretable models for prediction has gained prominence in recent years. A subclass of these models, wherein the interpretable network relies on learning high-level concepts, are valued because of closeness of concept representations to human communication. However, the visualization and understanding of the learnt unsupervised dictionary of concepts encounters major limitations, especially for large-scale images. We propose here a novel method that relies on mapping the concept features to the latent space of a pretrained generative model. The use of a generative model enables high quality visualization, and lays out an intuitive and interactive procedure for better interpretation of the learnt concepts by imputing concept activations and visualizing generated modifications. Furthermore, leveraging pretrained generative models has the additional advantage of making the training of the system more efficient. We quantitatively ascertain the efficacy of our method in terms of accuracy of the interpretable prediction network, fidelity of reconstruction, as well as faithfulness and consistency of learnt concepts. The experiments are conducted on multiple image recognition benchmarks for large-scale images. Project page available at https://jayneelparekh.github.io/VisCoINprojectpage/

When making predictions, a language model must trade off how much it relies on its context vs. its prior knowledge.Choosing how sensitive the model is to its context is a fundamental functionality, as it enables the model to excel at tasks like retrieval-augmented generation and question-answering. In this paper, we search for a knob which controls this sensitivity, determining whether language models answer from the context or their prior knowledge.To guide this search, we design a task for controllable context sensitivity. In this task, we first feed the model a context ("Paris is in England") and a question ("Where is Paris?"); we then instruct the model to either use its prior or contextual knowledge and evaluate whether it generates the correct answer for both intents (either "France" or "England").When fine-tuned on this task, instruct versions of Llama-3.1, Mistral-v0.3, and Gemma-2 can solve it with high accuracy (85-95%). Analyzing these high-performing models, we narrow down which layers may be important to context sensitivity using a novel linear time algorithm. Then, in each model, we identify a 1-D subspace in a single layer that encodes whether the model follows context or prior knowledge.Interestingly, while we identify this subspace in a fine-tuned model, we find that the exact same subspace serves as an effective knob in not only that model but also non-fine-tuned instruct and base models of that model family.Finally, we show a strong correlation between a model's performance and how distinctly it separates context-agreeing from context-ignoring answers in this subspace.These results suggest a single fundamental subspace facilitates how the model chooses between context and prior knowledge.

Data valuation plays a crucial role in machine learning. Existing data valuation methods, mainly focused on discriminative models, overlook generative models that have gained attention recently. In generative models, data valuation measures the impact of training data on generated datasets. Very few existing attempts at data valuation methods designed for deep generative models either concentrate on specific models or lack robustness in their outcomes. Moreover, efficiency still reveals vulnerable shortcomings. We formulate the data valuation problem in generative models from a similarity matching perspective to bridge the gaps. Specifically, we introduce Generative Model Valuator (GMValuator), the first training-free and model-agnostic approach to providing data valuation for image generation tasks. It empowers efficient data valuation through our innovative similarity matching module, calibrates biased contributions by incorporating image quality assessment, and attributes credits to all training samples based on their contributions to the generated samples. Additionally, we introduce four evaluation criteria for assessing data valuation methods in generative models. GMValuator is extensively evaluated on benchmark and high-resolution datasets and various mainstream generative architectures to demonstrate its effectiveness. Our code is available at: https://github.com/ubc-tea/GMValuator.

Diffusion models have led to significant advancements in generative modelling. Yet their widespread adoption poses challenges regarding data attribution and interpretability. In this paper, we aim to help address such challenges in diffusion models by extending influence functions. Influence function-based data attribution methods approximate how a model's output would have changed if some training data were removed. In supervised learning, this is usually used for predicting how the loss on a particular example would change. For diffusion models, we focus on predicting the change in the probability of generating a particular example via several proxy measurements. We show how to formulate influence functions for such quantities and how previously proposed methods can be interpreted as particular design choices in our framework. To ensure scalability of the Hessian computations in influence functions, we use a K-FAC approximation based on generalised Gauss-Newton matrices specifically tailored to diffusion models. We show that our recommended method outperforms previously proposed data attribution methods on common data attribution evaluations, such as the Linear Data-modelling Score (LDS) or retraining without top influences, without the need for method-specific hyperparameter tuning.

Large language models (LLMs) have shown remarkable capability in natural language tasks, yet debate persists on whether they truly comprehend deep structure (i.e., core semantics) or merely rely on surface structure (e.g., presentation format). Prior studies observe that LLMs' performance declines when intervening on surface structure, arguing their success relies on surface structure recognition. However, surface structure sensitivity does not prevent deep structure comprehension. Rigorously evaluating LLMs' capability requires analyzing both, yet deep structure is often overlooked. To this end, we assess LLMs' comprehension ability using causal mediation analysis, aiming to fully discover the capability of using both deep and surface structures. Specifically, we formulate the comprehension of deep structure as direct causal effect (DCE) and that of surface structure as indirect causal effect (ICE), respectively. To address the non-estimability of original DCE and ICE --- stemming from the infeasibility of isolating mutual influences of deep and surface structures, we develop the corresponding quantifiable surrogates, including approximated DCE (ADCE) and approximated ICE (AICE). We further apply the ADCE to evaluate a series of mainstream LLMs (and the one with random weights), showing that most of them exhibit deep structure comprehension ability, which grows along with the prediction accuracy. Comparing ADCE and AICE demonstrates closed-source LLMs (e.g., GPT) rely more on deep structure, while open-source LLMs (e.g., Llama) are more surface-sensitive, which decreases with model scale. Theoretically, ADCE is a bidirectional evaluation, which measures both the sufficiency and necessity of deep structure changes in causing output variations, thus offering a more comprehensive assessment than accuracy, a common evaluation in LLMs. Our work provides new insights into LLMs' deep structure comprehension and offers novel methods for LLMs evaluation. The code for our project is available at ADCE Project.

Graphs are ubiquitous in social networks, chemical molecules, and financial data, where Graph Neural Networks (GNNs) achieve superior predictive accuracy. Graphs can beevolving, while understanding how GNN predictions respond to the evolution provides significant insight and trust. We explore the problem of explaining evolving GNN predictions due to continuously changing edge weights.We introduce a layer edge-based explanation to balanceexplanation fidelity and interpretability.We propose a novel framework to address the challenges of axiomatic attribution and the entanglement of multiple computational graph paths due to continuous change of edge weights. We first design an axiomatic attribution of the evolution of the model prediction to message flows, then develop Shapley value to fairly map message flow contributions to layer edges.We formulate a novel optimization problem to find the critical layer edges based on KL-divergence minimization. Extensive experiments on eight datasets for node classification, link prediction, and graph classification tasks with evolving graphs demonstrate the better fidelity and interpretability of the proposed method over the baseline methods. The code is available at https://github.com/yazhengliu/Axiomatic-Layer-Edges/tree/main.

Recent advances in efficient sequence modeling have led to attention-free layers, such as Mamba, RWKV, and various gated RNNs, all featuring sub-quadratic complexity in sequence length and excellent scaling properties, enabling the construction of a new type of foundation models. In this paper, we present a unified view of these models, formulating such layers as implicit causal self-attention layers. The formulation includes most of their sub-components and is not limited to a specific part of the architecture. The framework compares the underlying mechanisms on similar grounds for different layers and provides a direct means for applying explainability methods. Our experiments show that our attention matrices and attribution method outperform an alternative and a more limited formulation that was recently proposed for Mamba. For the other architectures for which our method is the first to provide such a view, our method is effective and competitive in the relevant metrics compared to the results obtained by state-of-the-art Transformer explainability methods. Our code is publicly available.

We introduce \textbf{OmnixR}, an evaluation suite designed to benchmark state-of-the-art Omni-modality Language Models (OLMs), such as GPT-4o and Gemini. Evaluating OLMs, which integrate multiple modalities such as text, vision, and audio, presents unique challenges. Particularly, the user message might often consist of multiple modalities, such that OLMs have to establish holistic understanding and reasoning across modalities to accomplish the task.Existing benchmarks are limited to single-modality or dual-modality tasks (e.g., image+text or video+text), overlooking comprehensive multi-modal assessments of model reasoning.To address this, OmnixR offers two evaluation variants: (1) OmnixR-synth: a synthetic dataset generated automatically by translating text into multiple modalities—audio, images, video, and hybrids Omnify!. (2) OmnixR-real: a real-world dataset, manually curated and annotated by experts, for evaluating cross-modal reasoning in natural settings. OmnixR presents a unique evaluation towards assessing OLMs over a diverse mix of modalities, such as a question that involves video, audio, and text, providing a rigorous cross-modal reasoning testbed than any existing benchmarks.Our experiments find that all state-of-the-art OLMs struggles with OmnixR questions that require integrating information from multiple modalities to answer. Further analysis highlight differences in reasoning behavior and underscoring the challenges of omni-modal AI alignment.

The robustness of LLMs to jailbreak attacks, where users design prompts to circumvent safety measures and misuse model capabilities, has been studied primarily for LLMs acting as simple chatbots. Meanwhile, LLM agents---which use external tools and can execute multi-stage tasks---may pose a greater risk if misused, but their robustness remains underexplored. To facilitate research on LLM agent misuse, we propose a new benchmark called AgentHarm. The benchmark includes a diverse set of 110 explicitly malicious agent tasks (440 with augmentations), covering 11 harm categories including fraud, cybercrime, and harassment. In addition to measuring whether models refuse harmful agentic requests, scoring well on AgentHarm requires jailbroken agents to maintain their capabilities following an attack to complete a multi-step task. We evaluate a range of leading LLMs, and find (1) leading LLMs are surprisingly complaint with malicious agent requests without jailbreaking, (2) simple universal jailbreak strings can be adapted to effectively jailbreak agents, and (3) these jailbreaks enable coherent and malicious multi-step agent behavior and retain model capabilities. To enable simple and reliable evaluation of attacks and defenses for LLM-based agents, we publicly release AgentHarm at https://huggingface.co/datasets/ai-safety-institute/AgentHarm.

Large language models (LLMs) have gained human trust due to their capabilities and helpfulness. However, this in turn may allow LLMs to affect users' mindsets by manipulating language. It is termed as gaslighting, a psychological effect. In this work, we aim to investigate the vulnerability of LLMs under prompt-based and fine-tuning-based gaslighting attacks. Therefore, we propose a two-stage framework DeepCoG designed to: 1) elicit gaslighting plans from LLMs with the proposed DeepGaslighting prompting template, and 2) acquire gaslighting conversations from LLMs through our Chain-of-Gaslighting method. The gaslighting conversation dataset along with a corresponding safe dataset is applied to fine-tuning-based attacks on open-source LLMs and anti-gaslighting safety alignment on these LLMs. Experiments demonstrate that both prompt-based and fine-tuning-based attacks transform three open-source LLMs into gaslighters. In contrast, we advanced three safety alignment strategies to strengthen~(by $12.05\%$) the safety guardrail of LLMs. Our safety alignment strategies have minimal impacts on the utility of LLMs. Empirical studies indicate that an LLM may be a potential gaslighter, even if it passed the harmfulness test on general dangerous queries.

As large language models (LLMs) are increasingly deployed on resource-constrained edge devices, quantization techniques have been widely adopted to reduce model size and computational requirements. However, this process can expose models to new vulnerabilities. In this work, we introduce the Quantization Conditioned Misalignment (Q-Misalign) attack, a novel threat in which safety misalignment remains dormant in a full-precision LLM but becomes exploitable post-quantization. We demonstrate that our Q-Misalign attack effectively bypasses safety mechanisms and enables the generation of harmful content in quantized models while maintaining full-precision performance. Furthermore, we propose a contrastive task vector-based approach to enhance attack durability, ensuring that vulnerabilities persist even after downstream fine-tuning. Experimental results show that Q-Misalign attack significantly increases jailbreak success rates in quantized models, while preserving model utility and safety alignment in full precision. Our findings highlight a critical gap in current LLM safety measures and call for more robust defenses in quantization-aware scenarios.

Current multimodal misinformation detection (MMD) methods often assume a single source and type of forgery for each sample, which is insufficient for real-world scenarios where multiple forgery sources coexist. The lack of a benchmark for mixed-source misinformation has hindered progress in this field. To address this, we introduce MMFakeBench, the first comprehensive benchmark for mixed-source MMD. MMFakeBench includes 3 critical sources: textual veracity distortion, visual veracity distortion, and cross-modal consistency distortion, along with 12 sub-categories of misinformation forgery types. We further conduct an extensive evaluation of 6 prevalent detection methods and 15 Large Vision-Language Models (LVLMs) on MMFakeBench under a zero-shot setting. The results indicate that current methods struggle under this challenging and realistic mixed-source MMD setting. Additionally, we propose MMD-Agent, a novel approach to integrate the reasoning, action, and tool-use capabilities of LVLM agents, significantly enhancing accuracy and generalization. We believe this study will catalyze future research into more realistic mixed-source multimodal misinformation and provide a fair evaluation of misinformation detection methods.

The challenge of balancing fairness and predictive accuracy in machine learning models, especially when sensitive attributes such as race, gender, or age are considered, has motivated substantial research in recent years. Counterfactual fairness ensures that predictions remain consistent across counterfactual variations of sensitive attributes, which is a crucial concept in addressing societal biases. However, existing counterfactual fairness approaches usually overlook intrinsic information about sensitive features, limiting their ability to achieve fairness while simultaneously maintaining performance. To tackle this challenge, we introduce EXOgenous Causal reasoning (EXOC), a novel causal reasoning framework motivated by exogenous variables. It leverages auxiliary variables to uncover intrinsic properties that give rise to sensitive attributes. Our framework explicitly defines an auxiliary node and a control node that contribute to counterfactual fairness and control the information flow within the model. Our evaluation, conducted on synthetic and real-world datasets, validates EXOC's superiority, showing that it outperforms state-of-the-art approaches in achieving counterfactual fairness without sacrificing accuracy. Our code is available at https://github.com/CASE-Lab-UMD/counterfactualfairness2025.

The advent of large language models (LLMs) has revolutionized the field of text generation, producing outputs that closely mimic human-like writing. Although academic and industrial institutions have developed detectors to prevent the malicious usage of LLM-generated texts, other research has doubt about the robustness of these systems. To stress test these detectors, we introduce a humanized proxy-attack (HUMPA) strategy that effortlessly compromises LLMs, causing them to produce outputs that align with human-written text and mislead detection systems. Our method attacks the source model by leveraging a reinforcement learning (RL) fine-tuned humanized small language model (SLM) in the decoding phase. Through an in-depth analysis, we demonstrate that our attack strategy is capable of generating responses that are indistinguishable to detectors, preventing them from differentiating between machine-generated and human-written text. We conduct systematic evaluations on extensive datasets using proxy-attacked open-source models, including Llama2-13B, Llama3-70B, and Mixtral-8x7B in both white- and black-box settings. Our findings show that the proxy-attack strategy effectively deceives the leading detectors, resulting in an average AUROC drop of 70.4% across multiple datasets, with a maximum drop of 95.0% on a single dataset. Furthermore, in cross-discipline scenarios, our strategy also bypasses these detectors, leading to a significant relative decrease of up to 90.9%, while in cross-language scenario, the drop reaches 91.3%. Despite our proxy-attack strategy successfully bypassing the detectors with such significant relative drops, we find that the generation quality of the attacked models remains preserved, even within a modest utility budget, when compared to the text produced by the original, unattacked source model.

Value alignment, which aims to ensure that large language models (LLMs) and other AI agents behave in accordance with human values, is critical for ensuring safety and trustworthiness of these systems. A key component of value alignment is the modeling of human preferences as a representation of human values. In this paper, we investigate the robustness of value alignment by examining the sensitivity of preference models. Specifically, we ask: how do changes in the probabilities of some preferences affect the predictions of these models for other preferences? To answer this question, we theoretically analyze the robustness of widely used preference models by examining their sensitivities to minor changes in preferences they model. Our findings reveal that, in the Bradley-Terry and the Placket-Luce model, the probability of a preference can change significantly as other preferences change, especially when these preferences are dominant (i.e., with probabilities near zero or one). We identify specific conditions where this sensitivity becomes significant for these models and discuss the practical implications for the robustness and safety of value alignment in AI systems.

Fairness in data mining tasks like clustering has recently become an increasingly important aspect. However, few clustering algorithms exist that focus on fair groupings of data with sensitive attributes. Including fairness in the clustering objective is especially hard for density-based clustering, as it does not directly optimize a closed form objective like centroid-based or spectral methods. This paper introduces FairDen, the first fair, density-based clustering algorithm.We capture the dataset's density-connectivity structure in a similarity matrix that we manipulate to encourage a balanced clustering. In contrast to state-of-the-art, FairDen inherently handles categorical attributes, noise, and data with several sensitive attributes or groups.We show that FairDen finds meaningful and fair clusters in extensive experiments.

Recent alignment algorithms such as direct preference optimization (DPO) have been developed to improve the safety of large language models (LLMs) by training these models to match human behaviors exemplified by preference data. However, these methods are both computationally intensive and lacking in controllability and transparency, inhibiting their widespread use. Furthermore, these tuning-based methods require large-scale preference data for training and are susceptible to noisy preference data. In this paper, we introduce a tuning-free alignment alternative, ProFS (Projection Filter for Subspaces), and demonstrate its effectiveness under the use case of toxicity reduction. Grounded on theory from factor analysis, ProFS is a sample-efficient model editing approach that identifies a toxic subspace in the model parameter space and reduces model toxicity by projecting away the detected subspace. The toxic subspace is identified by extracting preference data embeddings from the language model, and removing non-toxic information from these embeddings. We show that ProFS is more sample-efficient than DPO, further showcasing greater robustness to noisy data. Finally, we attempt to connect tuning based alignment with editing, by establishing both theoretical and empirical connections between ProFS and DPO, showing that ProFS can be interpreted as a denoised version of a single DPO step.

The rapid development of generative AI is a double-edged sword, which not only facilitates content creation but also makes image manipulation easier and more difficult to detect. Although current image forgery detection and localization (IFDL) methods are generally effective, they tend to face two challenges: \textbf{1)} black-box nature with unknown detection principle, \textbf{2)} limited generalization across diverse tampering methods (e.g., Photoshop, DeepFake, AIGC-Editing). To address these issues, we propose the explainable IFDL task and design FakeShield, a multi-modal framework capable of evaluating image authenticity, generating tampered region masks, and providing a judgment basis based on pixel-level and image-level tampering clues. Additionally, we leverage GPT-4o to enhance existing IFDL datasets, creating the Multi-Modal Tamper Description dataSet (MMTD-Set) for training FakeShield's tampering analysis capabilities. Meanwhile, we incorporate a Domain Tag-guided Explainable Forgery Detection Module (DTE-FDM) and a Multi-modal Forgery Localization Module (MFLM) to address various types of tamper detection interpretation and achieve forgery localization guided by detailed textual descriptions. Extensive experiments demonstrate that FakeShield effectively detects and localizes various tampering techniques, offering an explainable and superior solution compared to previous IFDL methods. The code is available at https://github.com/zhipeixu/FakeShield.

Planning is essential for artificial intelligence systems to look ahead and proactively determine a course of actions to reach objectives in the virtual and real world. Recent work on large language models (LLMs) sheds light on their planning capability in various tasks. However, it remains unclear what signals in the context influence the model performance. In this work, we explore how to improve the model planning capability through in-context learning (ICL), specifically, what signals can help select the exemplars. Through extensive experiments, we observe that commonly used problem similarity may result in false positives with drastically different plans, which can mislead the model. In response, we propose to sample and filter exemplars leveraging plan side action sequence similarity (AS). We propose GRASE-DC: a two-stage pipeline that first re-samples high AS exemplars and then curates the selected exemplars with dynamic clustering on AS to achieve a balance of relevance and diversity. Our experimental result confirms that GRASE-DC achieves significant performance improvement on various planning tasks (up to ~11-40 point absolute accuracy improvement with 27.3% fewer exemplars needed on average). With GRASE-DC* + VAL, where we iteratively apply GRASE-DC with a validator, we are able to even boost the performance by 18.9% more.Extensive analysis validates the consistent performance improvement of GRASE-DC with various backbone LLMs and on both classical planning and natural language planning benchmarks. GRASE-DC can further boost the planning accuracy by ~24 absolute points on harder problems using simpler problems as exemplars over a random baseline. This demonstrates its ability to generalize to out-of-distribution problems.

We investigate the prominent class of fair representation learning methods for bias mitigation. Using causal reasoning to define and formalise different sources of dataset bias, we reveal important implicit assumptions inherent to these methods. We prove fundamental limitations on fair representation learning when evaluation data is drawn from the same distribution as training data and run experiments across a range of medical modalities to examine the performance of fair representation learning under distribution shifts. Our results explain apparent contradictions in the existing literature and reveal how rarely considered causal and statistical aspects of the underlying data affect the validity of fair representation learning. We raise doubts about current evaluation practices and the applicability of fair representation learning methods in performance-sensitive settings. We argue that fine-grained analysis of dataset biases should play a key role in the field moving forward.

Advances in large language models raise the question of how alignment techniques will adapt as models become increasingly complex and humans will only be able to supervise them weakly. Weak-to-Strong mimics such a scenario where weak model supervision attempts to harness the full capabilities of a much stronger model. This work extends Weak-to-Strong to WeakS-to-Strong by exploring an ensemble of weak models which simulate the variability in human opinions. Confidence scores are estimated using a Bayesian approach to guide the WeakS-to-Strong generalization. Furthermore, we extend the application of WeakS-to-Strong from text classification tasks to text generation tasks where more advanced strategies are investigated for supervision. Moreover, direct preference optimization is applied to advance the student model's preference learning, beyond the basic learning framework of teacher forcing. Results demonstrate the effectiveness of the proposed approach for the reliability of a strong student model, showing potential for superalignment.

Fairness-aware learning studies the development of algorithms that avoid discriminatory decision outcomes despite biased training data. While most studies have concentrated on immediate bias in static contexts, this paper highlights the importance of investigating long-term fairness in dynamic decision-making systems while simultaneously considering instantaneous fairness requirements. In the context of reinforcement learning, we propose a general framework where long-term fairness is measured by the difference in the average expected qualification gain that individuals from different groups could obtain. Then, through a causal lens, we decompose this metric into three components that represent the direct impact, the delayed impact, as well as the spurious effect the policy has on the qualification gain. We analyze the intrinsic connection between these components and an emerging fairness notion called benefit fairness that aims to control the equity of outcomes in decision-making. Finally, we develop a simple yet effective approach for balancing various fairness notions.

A crucial design decision for any robot learning pipeline is the choice of policy representation: what type of model should be used to generate the next set of robot actions? Owing to the inherent multi-modal nature of many robotic tasks, combined with the recent successes in generative modeling, researchers have turned to state-of-the-art probabilistic models such as diffusion models for policy representation. In this work, we revisit the choice of energy-based models (EBM) as a policy class.

We show that the prevailing folklore---that energy models in high dimensional continuous spaces are impractical to train---is false. We develop a practical training objective and algorithm for energy models which combines several key ingredients: (i) ranking noise contrastive estimation (R-NCE), (ii) learnable negative samplers, and (iii) non-adversarial joint training. We prove that our proposed objective function is asymptotically consistent and quantify its limiting variance. On the other hand, we show that the Implicit Behavior Cloning (IBC) objective is actually biased even at the population level, providing a mathematical explanation for the poor performance of IBC trained energy policies in several independent follow-up works. We further extend our algorithm to learn a continuous stochastic process that bridges noise and data, modeling this process with a family of EBMs indexed by scale variable. In doing so, we demonstrate that the core idea behind recent progress in generative modeling is actually compatible with EBMs. Altogether, our proposed training algorithms enable us to train energy-based models as policies which compete with---and even outperform---diffusion models and other state-of-the-art approaches in several challenging multi-modal benchmarks: obstacle avoidance path planning and contact-rich block pushing.

We lead the readers through the core proof of a pioneering paper that studies the training dynamics of linear GNNs. First, we reorganize the proof and provide a more concise and reader-friendly version, highlighting several key components. In doing so, we identify a hidden error and correct it, demonstrating that it has no impact on the main result. Additionally, we offer a dialectical discussion on the strengths and an overlooked aspect of the approach.

The advent of text-to-image generative models has led artists to worry that their individual styles may be copied, creating a pressing need to reconsider the lack of protection for artistic styles under copyright law. This requires answering challenging questions, like what defines style and what constitutes style infringment. In this work, we build on prior legal scholarship to develop an automatic and interpretable framework to \emph{quantitatively} assess style infringement. Our methods hinge on a simple logical argument: if an artist's works can consistently be recognized as their own, then they have a unique style. Based on this argument, we introduce ArtSavant, a practical (i.e., efficient and easy to understand) tool to (i) determine the unique style of an artist by comparing it to a reference corpus of works from hundreds of artists, and (ii) recognize if the identified style reappears in generated images. We then apply ArtSavant in an empirical study to quantify the prevalence of artistic style copying across 3 popular text-to-image generative models, finding that under simple prompting, $20\\%$ of $372$ prolific artists studied appear to have their styles be at risk of copying by today's generative models. Our findings show that prior legal arguments can be operationalized in quantitative ways, towards more nuanced examination of the issue of artistic style infringements.

Online unsupervised reinforcement learning (URL) can discover diverse skills via reward-free pre-training and exhibits impressive downstream task adaptation abilities through further fine-tuning.However, online URL methods face challenges in achieving zero-shot generalization, i.e., directly applying pre-trained policies to downstream tasks without additional planning or learning.In this paper, we propose a novel Dual-Value Forward-Backward representation (DVFB) framework with a contrastive entropy intrinsic reward to achieve both zero-shot generalization and fine-tuning adaptation in online URL.On the one hand, we demonstrate that poor exploration in forward-backward representations can lead to limited data diversity in online URL, impairing successor measures, and ultimately constraining generalization ability.To address this issue, the DVFB framework learns successor measures through a skill value function while promoting data diversity through an exploration value function, thus enabling zero-shot generalization.On the other hand, and somewhat surprisingly, by employing a straightforward dual-value fine-tuning scheme combined with a reward mapping technique, the pre-trained policy further enhances its performance through fine-tuning on downstream tasks, building on its zero-shot performance.Through extensive multi-task generalization experiments, DVFB demonstrates both superior zero-shot generalization (outperforming on all 12 tasks) and fine-tuning adaptation (leading on 10 out of 12 tasks) abilities, surpassing state-of-the-art URL methods.

Selecting data for training machine learning models is crucial since large, web-scraped, real datasets contain noisy artifacts that affect the quality and relevance of individual data points. These noisy artifacts will impact model performance. We formulate this problem as a data valuation task, assigning a value to data points in the training set according to how similar or dissimilar they are to a clean and curated validation set. Recently, LAVA (Just et al., 2023) demonstrated the use of optimal transport (OT) between a large noisy training dataset and a clean validation set, to value training data efficiently, without the dependency on model performance. However, the LAVA algorithm requires the entire dataset as an input, this limits its application to larger datasets. Inspired by the scalability of stochastic (gradient) approaches which carry out computations on batches of data points instead of the entire dataset, we analogously propose SAVA, a scalable variant of LAVA with its computation on batches of data points. Intuitively, SAVA follows the same scheme as LAVA which leverages the hierarchically defined OT for data valuation. However, while LAVA processes the whole dataset, SAVA divides the dataset into batches of data points, and carries out the OT problem computation on those batches. Moreover, our theoretical derivations on the trade-off of using entropic regularization for OT problems include refinements of prior work. We perform extensive experiments, to demonstrate that SAVA can scale to large datasets with millions of data points and does not trade off data valuation performance. Our Github repository is available at \url{https://github.com/skezle/sava}.

The challenge of mapping AI architectures to GPU hardware is creating a critical bottleneck in AI progress. Despite substantial efforts, hand-written custom kernels fail to meet their theoretical performance thresholds, even on well-established operations like linear attention. The diverse capabilities of GPUs suggests we might we need a wide variety of techniques to achieve high performance. However, our work explores if a small number of key abstractions can drastically simplify the process. We present ThunderKittens (TK), a framework for writing performant AI kernels while remaining easy to use. Our abstractions map to the three levels of the GPU hierarchy: (1) at the warp-level, we provide 16x16 matrix tiles as basic data structures and PyTorch-like operations, (2) at the thread-block level, we provide templates for asynchronously overlapping operations, and (3) at the grid-level, TK helps hide block launch, tear-down, and memory costs. We show the value of TK by providing simple & diverse kernels that match or outperform prior art. We match CuBLAS and FlashAttention-3 on GEMM and attention inference performance and outperform the strongest baselines by $10-40$\% on attention backwards, $8\times$ on state space models, and $14\times$ on linear attention.

Reversible architectures have been shown to be capable of performing on par with their non-reversible architectures, being applied in deep learning for memory savings and generative modeling. In this work, we show how reversible architectures can solve challenges in parallelizing deep model training. We introduce PETRA, a novel alternative to backpropagation for parallelizing gradient computations. PETRA facilitates effective model parallelism by enabling stages (i.e., a set of layers) to compute independently on different devices, while only needing to communicate activations and gradients between each other. By decoupling the forward and backward passes and keeping a single updated version of the parameters, the need for weight stashing is also removed. We develop a custom autograd-like training framework for PETRA, and we demonstrate its effectiveness on standard computer vision benchmarks, achieving competitive accuracies comparable to backpropagation using ResNet-18, ResNet-34, and ResNet-50 models.

Foundation models, such as large language models, have achieved remarkable success in natural language processing and are evolving into models capable of handling multiple modalities.Listening ability, in particular, is crucial for many applications, leading to research on building speech foundation models. However, the high computational cost of these large models presents a significant challenge for real-world applications. Although substantial efforts have been made to reduce computational costs, such as through pruning techniques, the majority of these approaches are applied primarily during the training phase for specific downstream tasks. In this study, we hypothesize that optimal pruned networks may vary based on contextual factors such as speaker characteristics, languages, and tasks. To address this, we propose a dynamic pruning technique that adapts to these contexts during inference without altering the underlying model. We demonstrated that we could successfully reduce inference time by approximately 30\% while maintaining accuracy in multilingual/multi-task scenarios. We also found that the obtained pruned structure offers meaningful interpretations based on the context, e.g., task-related information emerging as the dominant factor for efficient pruning.

The hypothesis of \textit{Universality} in interpretability suggests that different neural networks may converge toimplement similar algorithms on similar tasks. In this work, we investigate two mainstream architecturesfor language modeling, namely Transformers and Mambas, to explore the extent of their mechanistic similarity.We propose to use Sparse Autoencoders (SAEs) to isolate interpretable features from these models and showthat most features are similar in these two models. We also validate the correlation between feature similarityand~\univ. We then delve into the circuit-level analysis of Mamba modelsand find that the induction circuits in Mamba are structurally analogous to those in Transformers. We also identify a nuanced difference we call \emph{Off-by-One motif}: The information of one token is written into the SSM state in its next position. Whilst interaction between tokens in Transformers does not exhibit such trend.

Recent advancements in large language models (LLMs) have driven a revolutionary paradigm shift in process automation from Robotic Process Automation to Agentic Process Automation by automating the workflow orchestration procedure based on LLMs. However, existing LLMs (even the advanced OpenAI GPT-4o) are confined to achieving satisfactory capability in workflow orchestration. To address this limitation, we present WorkflowLLM, a data-centric framework elaborately designed to enhance the capability of LLMs in workflow orchestration. It first constructs a large-scale fine-tuning dataset WorkflowBench with 106, 763 samples, covering 1, 503 APIs from 83 applications across 28 categories. Specifically, the construction process can be divided into three phases: (1) Data Collection: we collect real-world workflow data from Apple Shortcuts and RoutineHub, transcribing them into Python-style code. We further equip them with generated hierarchical thought via GPT-4o-mini. (2) Query Expansion: we prompt GPT-4o-mini to generate more task queries to enrich the diversity and complexity of workflows. (3) Workflow Generation: we leverage an annotator model trained on collected data to generate workflows for synthesized queries. Finally, we merge the synthetic samples that pass quality confirmation with the collected samples to obtain the WorkflowBench. Based on WorkflowBench, we fine-tune Llama-3.1-8B to obtain WorkflowLlama. Our experiments show that WorkflowLlama demonstrates a strong capacity to orchestrate complex workflows, while also achieving notable generalization performance on previously unseen APIs. Additionally, WorkflowBench exhibits robust zero-shot generalization capabilities on an out-of-distribution task planning dataset, T-Eval. Our data and code are available at https://github.com/OpenBMB/WorkflowLLM.

Score-based diffusion models, which generate new data by learning to reverse a diffusion process that perturbs data from the target distribution into noise, have achieved remarkable success across various generative tasks. Despite their superior empirical performance, existing theoretical guarantees are often constrained by stringent assumptions or suboptimal convergence rates. In this paper, we establish a fast convergence theory for the denoising diffusion probabilistic model (DDPM), a widely used SDE-based sampler, under minimal assumptions. Our analysis shows that, provided $\ell_{2}$-accurate estimates of the score functions, the total variation distance between the target and generated distributions is upper bounded by $O(d/T)$ (ignoring logarithmic factors), where $d$ is the data dimensionality and $T$ is the number of steps. This result holds for any target distribution with finite first-order moment. To our knowledge, this improves upon existing convergence theory for the DDPM sampler, while imposing minimal assumptions on the target data distribution and score estimates. This is achieved through a novel set of analytical tools that provides a fine-grained characterization of how the error propagates at each step of the reverse process.

Multi-modal models, such as CLIP, have demonstrated strong performance in aligning visual and textual representations, excelling in tasks like image retrieval and zero-shot classification. Despite this success, the mechanisms by which these models utilize training data, particularly the role of memorization, remain unclear. In uni-modal models, both supervised and self-supervised, memorization has been shown to be essential for generalization. However, it is not well understood how these findings would apply to CLIP, which incorporates elements from both supervised learning via captions that provide a supervisory signal similar to labels, and from self-supervised learning via the contrastive objective.To bridge this gap in understanding, we propose a formal definition of memorization in CLIP (CLIPMem) and use it to quantify memorization in CLIP models. Our results indicate that CLIP’s memorization behavior falls between the supervised and self-supervised paradigms, with "mis-captioned" samples exhibiting highest levels of memorization. Additionally, we find that the text encoder contributes more to memorization than the image encoder, suggesting that mitigation strategies should focus on the text domain. Building on these insights, we propose multiple strategies to reduce memorization while at the same time improving utility---something that had not been shown before for traditional learning paradigms where reducing memorization typically results in utility decrease.

Large language models (LLMs) have achieved remarkable performance across many tasks, yet aligning them with desired behaviors remains challenging. Activation intervention has emerged as an effective and economical method to modify the behavior of LLMs. Despite considerable interest in this area, current intervention methods exclusively employ a fixed steering vector to modify model activations, lacking adaptability to diverse input semantics. To address this limitation, we propose Semantics-Adaptive Dynamic Intervention (SADI), a novel method that constructs a dynamic steering vector to intervene model activations at inference time. More specifically, SADI utilizes activation differences in contrastive pairs to precisely identify critical elements of an LLM (i.e., attention heads, hidden states, and neurons) for targeted intervention. During inference, SADI dynamically steers model behavior by scaling element-wise activations based on the directions of input semantics. Experimental results show that SADI outperforms established baselines by substantial margins, improving task performance without training. SADI's cost-effectiveness and generalizability across various LLM backbones and tasks highlight its potential as a versatile alignment technique. We will release the code to foster research in this area.

In the era of Large Language Models (LLMs), Mixture-of-Experts (MoE) architectures offer a promising approach to managing computational costs while scaling up model parameters. Conventional MoE-based LLMs typically employ static Top-K routing, which activates a fixed and equal number of experts for each token regardless of their significance within the context. In this paper, we propose a novel Ada-K routing strategy that dynamically adjusts the number of activated experts for each token, thereby improving the balance between computational efficiency and model performance. Specifically, our strategy incorporates learnable and lightweight allocator modules that decide customized expert resource allocation tailored to the contextual needs for each token. These allocators are designed to be fully pluggable, making it broadly applicable across all mainstream MoE-based LLMs. We leverage the Proximal Policy Optimization (PPO) algorithm to facilitate an end-to-end learning process for this non-differentiable decision-making framework. Extensive evaluations on four popular baseline models demonstrate that our Ada-K routing method significantly outperforms conventional Top-K routing. Compared to Top-K, our method achieves over 25% reduction in FLOPs and more than 20% inference speedup while still improving performance across various benchmarks. Moreover, the training of Ada-K is highly efficient. Even for Mixtral-8x22B, a MoE-based LLM with more than 140B parameters, the training time is limited to 8 hours. Detailed analysis shows that harder tasks, middle layers, and content words tend to activate more experts, providing valuable insights for future adaptive MoE system designs. Both the training code and model checkpoints will be publicly available.

We present hyper-connections, a simple yet effective method that can serve as an alternative to residual connections. This approach specifically addresses common drawbacks observed in residual connection variants, such as the seesaw effect between gradient vanishing and representation collapse. Theoretically, hyper-connections allow the network to adjust the strength of connections between features at different depths and dynamically rearrange layers. We conduct experiments focusing on the pre-training of large language models, including dense and sparse models, where hyper-connections show significant performance improvements over residual connections. Additional experiments conducted on vision tasks also demonstrate similar improvements. We anticipate that this method will be broadly applicable and beneficial across a wide range of AI problems.

Generative Flow Networks (GFlowNets) are an emerging class of sampling methods for distributions over discrete and compositional objects, e.g., graphs. In spite of their remarkable success in problems such as drug discovery and phylogenetic inference, the question of when and whether GFlowNets learn to sample from the target distribution remains underexplored. To tackle this issue, we first assess the extent to which a violation of the detailed balance of the underlying flow network might hamper the correctness of GFlowNet's sampling distribution. In particular, we demonstrate that the impact of an imbalanced edge on the model's accuracy is influenced by the total amount of flow passing through it and, as a consequence, is unevenly distributed across the network. We also argue that, depending on the parameterization, imbalance may be inevitable. In this regard, we consider the problem of sampling from distributions over graphs with GFlowNets parameterized by graph neural networks (GNNs) and show that the representation limits of GNNs delineate which distributions these GFlowNets can approximate. Lastly, we address these limitations by proposing a theoretically sound and computationally tractable metric for assessing GFlowNets, experimentally showing it is a better proxy for correctness than popular evaluation protocols.

A promising approach for improving reasoning in large language models is to use process reward models (PRMs). PRMs provide feedback at each step of a multi-step reasoning trace, improving credit assignment over outcome reward models (ORMs) that only provide feedback at the final step. However, collecting dense, per-step human labels is not scalable, and training PRMs from automatically-labeled data has thus far led to limited gains. With the goal of using PRMs to improve a base policy via test-time search and reinforcement learning (RL), we ask: ``How should we design process rewards?'' Our key insight is that, to be effective, the process reward for a step should measure progress: a change in the likelihood of producing a correct response in the future, before and after taking the step, as measured under a prover policy distinct from the base policy. Such progress values can {distinguish} good and bad steps generated by the base policy, even though the base policy itself cannot. Theoretically, we show that even weaker provers can improve the base policy, as long as they distinguish steps without being too misaligned with the base policy. Our results show that process rewards defined as progress under such provers improve the efficiency of exploration during test-time search and online RL. We empirically validate our claims by training process advantage verifiers (PAVs) to measure progress under such provers and show that compared to ORM, they are >8% more accurate, and 1.5-5x more compute-efficient. Equipped with these insights, our PAVs enable one of the first results showing a 6x gain in sample efficiency for a policy trained using online RL with PRMs vs. ORMs.

Neural Ordinary Differential Equations (ODEs) have been successful in various applications due to their continuous nature and parameter-sharing efficiency. However, these unique characteristics also introduce challenges in training, particularly with respect to gradient computation accuracy and convergence analysis. In this paper, we address these challenges by investigating the impact of activation functions. We demonstrate that the properties of activation functions—specifically smoothness and nonlinearity—are critical to the training dynamics. Smooth activation functions guarantee globally unique solutions for both forward and backward ODEs, while sufficient nonlinearity is essential for maintaining the spectral properties of the Neural Tangent Kernel (NTK) during training. Together, these properties enable us to establish the global convergence of Neural ODEs under gradient descent in overparameterized regimes. Our theoretical findings are validated by numerical experiments, which not only support our analysis but also provide practical guidelines for scaling Neural ODEs, potentially leading to faster training and improved performance in real-world applications.

Spiking neural networks (SNNs) are emerging as a promising energy-efficient alternative to traditional artificial neural networks (ANNs) due to their spike-driven paradigm.However, recent research in the SNN domain has mainly focused on enhancing accuracy by designing large-scale Transformer structures, which typically rely on substantial computational resources, limiting their deployment on resource-constrained devices.To overcome this challenge, we propose a quantized spike-driven Transformer baseline (QSD-Transformer), which achieves reduced resource demands by utilizing a low bit-width parameter. Regrettably, the QSD-Transformer often suffers from severe performance degradation.In this paper, we first conduct empirical analysis and find that the bimodal distribution of quantized spike-driven self-attention (Q-SDSA) leads to spike information distortion (SID) during quantization, causing significant performance degradation. To mitigate this issue, we take inspiration from mutual information entropy and propose a bi-level optimization strategy to rectify the information distribution in Q-SDSA.Specifically, at the lower level, we introduce an information-enhanced LIF to rectify the information distribution in Q-SDSA.At the upper level, we propose a fine-grained distillation scheme for the QSD-Transformer to align the distribution in Q-SDSA with that in the counterpart ANN.By integrating the bi-level optimization strategy, the QSD-Transformer can attain enhanced energy efficiency without sacrificing its high-performance advantage.We validate the QSD-Transformer on various visual tasks, and experimental results indicate that our method achieves state-of-the-art results in the SNN domain.For instance, when compared to the prior SNN benchmark on ImageNet, the QSD-Transformer achieves 80.3\% top-1 accuracy, accompanied by significant reductions of 6.0$\times$ and 8.1$\times$ in power consumption and model size, respectively. Code is available at https://github.com/bollossom/QSD-Transformer.

We present Real2Code, a novel approach to reconstructing articulated objects via code generation. Given visual observations of an object, we first reconstruct its part geometry using image segmentation and shape completion. We represent these object parts with oriented bounding boxes, from which a fine-tuned large language model (LLM) predicts joint articulation as code. By leveraging pre-trained vision and language models, our approach scales elegantly with the number of articulated parts, and generalizes from synthetic training data to real world objects in unstructured environments. Experimental results demonstrate that Real2Code significantly outperforms the previous state-of-the-art in terms of reconstruction accuracy, and is the first approach to extrapolate beyond objects' structural complexity in the training set, as we show for objects with up to 10 articulated parts. When incorporated with a stereo reconstruction model, Real2Code moreover generalizes to real-world objects, given only a handful of multi-view RGB images and without the need for depth or camera information.

Benchmarking the capabilities and limitations of large language models (LLMs) in graph-related tasks is becoming an increasingly popular and crucial area of research. Recent studies have shown that LLMs exhibit a preliminary ability to understand graph structures and node features. However, the potential of LLMs in graph pattern mining remains largely unexplored. This is a key component in fields such as computational chemistry, biology, and social network analysis. To bridge this gap, this work introduces a comprehensive benchmark to assess LLMs' capabilities in graph pattern tasks. We have developed a benchmark that evaluates whether LLMs can understand graph patterns based on either terminological or topological descriptions. Additionally, our benchmark tests the LLMs' capacity to autonomously discover graph patterns from data. The benchmark encompasses both synthetic and real datasets, and a variety of models, with a total of 11 tasks and 7 models. Our experimental framework is designed for easy expansion to accommodate new models and datasets. Our findings reveal that: (1) LLMs have preliminary abilities to understand graph patterns, with O1-mini outperforming in the majority of tasks; (2) Formatting input graph data to align with the knowledge acquired during pretraining can enhance performance; (3) LLMs employ diversepotential algorithms to solve one task, with performance varying based on their execution capabilities.

As large language models (LLMs) become increasingly prevalent across various applications, it is critical to establish safety guardrails to moderate input/output content of LLMs and ensure compliance with safety policies. Existing guardrail models, such as OpenAI Mod and LlamaGuard, treat various safety categories (e.g., self-harm, self-harm/instructions) independently and fail to explicitly capture the intercorrelations among them. This has led to limitations such as ineffectiveness due to inadequate training on long-tail data from correlated safety categories, susceptibility to jailbreaking attacks, and inflexibility regarding new safety categories.To address these limitations, we propose $R^2$-Guard, a robust reasoning enabled LLM guardrail via knowledge-enhanced logical reasoning. Specifically, $R^2$-Guard comprises two parts: data-driven guardrail models and reasoning components. The data-driven guardrail models provide unsafety probabilities of moderated content on different safety categories.We then encode safety knowledge among different categories as first-order logical rules and embed them into a probabilistic graphic model (PGM) based reasoning component. The unsafety probabilities of different categories from data-driven guardrail models are sent to the reasoning component for final inference. We employ two types of PGMs: Markov logic networks (MLNs) and probabilistic circuits (PCs), and optimize PCs to achieve precision-efficiency balance via improved graph structure. We also propose different methods to optimize the weights of knowledge. To further perform stress tests for guardrail models, we employ a pairwise construction method to construct a new safety benchmark TwinSafety, which features principled categories and presents new challenges for moderation. We show that $R^2$-Guard is effective even given unrepresentative categories or challenging jailbreaking prompts. We demonstrate the effectiveness of $R^2$-Guard by comparisons with eight strong guardrail models on six standard moderation datasets, and demonstrate the robustness of $R^2$-Guard against four SOTA jailbreaking attacks. $R^2$-Guard significantly surpasses SOTA method LlamaGuard by 12.6% on standard moderation datasets and by 59.9% against jailbreaking attacks.We further reveal that $R^2$-Guard can effectively adapt to safety category updates by simply editing the PGM reasoning graph.

Missing values are prevalent across various fields, posing challenges for training and deploying predictive models. In this context, imputation is a common practice, driven by the hope that accurate imputations will enhance predictions. However, recent theoretical and empirical studies indicate that simple constant imputation can be consistent and competitive. This empirical study aims at clarifying if and when investing in advanced imputation methods yields significantly better predictions. Relating imputation and predictive accuracies across combinations of imputation and predictive models on 19 datasets, we show that imputation accuracy matters less i) when using expressive models, ii) when incorporating missingness indicators as complementary inputs, iii) matters much more for generated linear outcomes than for real-data outcomes. Interestingly, we also show that the use of the missingness indicator is beneficial to the prediction performance, even in MCAR scenarios. Overall, on real-data with powerful models, imputation quality has only a minor effect on prediction performance. Thus, investing in better imputations for improved predictions often offers limited benefits.

Query-based sound separation (QSS) effectively isolate sound signals that match the content of a given query, enhancing the understanding of audio data. However, most existing QSS methods rely on a single modality for separation, lacking the ability to fully leverage homologous but heterogeneous information across multiple modalities for the same sound signal. To address this limitation, we introduce Omni-modal Sound Separation (OmniSep), a novel framework capable of isolating clean soundtracks based on omni-modal queries, encompassing both single-modal and multi-modal composed queries. Specifically, we introduce the Query-Mixup strategy, which blends query features from different modalities during training. This enables OmniSep to optimize multiple modalities concurrently, effectively bringing all modalities under a unified framework for sound separation. We further enhance this flexibility by allowing queries to influence sound separation positively or negatively, facilitating the retention or removal of specific sounds as desired. Finally, OmniSep employs a retrieval-augmented approach known as Query-Aug, which enables open-vocabulary sound separation. Experimental evaluations on MUSIC, VGGSOUND-CLEAN+, and MUSIC-CLEAN+ datasets demonstrate effectiveness of OmniSep, achieving state-of-the-art performance in text-, image-, and audio-queried sound separation tasks. For samples and further information, please visit the demo page at \url{https://omnisep.github.io/}.

Recent advances in knowledge distillation (KD) have enabled smaller student models to approach the performance of larger teacher models. However, popular methods such as supervised KD and on-policy KD, are adversely impacted by the knowledge gaps between teacher-student in practical scenarios. Supervised KD suffers from a distribution mismatch between training with a static dataset and inference over final student-generated outputs. Conversely, on-policy KD, which uses student-generated samples for training, can suffer from low-quality training examples with which teacher models are not familiar, resulting in inaccurate teacher feedback. To address these limitations, we introduce Speculative Knowledge Distillation (SKD), a novel approach that leverages cooperation between student and teacher models to generate high-quality training data on-the-fly while aligning with the student's inference-time distribution. In SKD, the student proposes tokens, and the teacher replaces poorly ranked ones based on its own distribution, transferring high-quality knowledge adaptively. We evaluate SKD on various text generation tasks, including translation, summarization, math, and instruction following, and show that SKD consistently outperforms existing KD methods across different domains, data sizes, and model initialization strategies.

Image enhancement finds wide-ranging applications in real-world scenarios due to complex environments and the inherent limitations of imaging devices. Recent diffusion-based methods yield promising outcomes but necessitate prolonged and computationally intensive iterative sampling. In response, we propose InstaRevive, a straightforward yet powerful image enhancement framework that employs score-based diffusion distillation to harness potent generative capability and minimize the sampling steps. To fully exploit the potential of the pre-trained diffusion model, we devise a practical and effective diffusion distillation pipeline using dynamic noise control to address inaccuracies in updating direction during score matching. Our noise control strategy enables a dynamic diffusing scope, facilitating precise learning of denoising trajectories within the diffusion model and ensuring accurate distribution matching gradients during training. Additionally, to enrich guidance for the generative power, we incorporate textual prompts via image captioning as auxiliary conditions, fostering further exploration of the diffusion model. Extensive experiments substantiate the efficacy of our framework across a diverse array of challenging tasks and datasets, unveiling the compelling efficacy and efficiency of InstaRevive in delivering high-quality and visually appealing results.

Disentangled representation learning aims to uncover the latent variables underlying observed data, yet identifying these variables under mild assumptions remains challenging. Some methods rely on sufficient changes in the distribution of latent variables indicated by auxiliary variables, such as domain indices, but acquiring enough domains is often impractical. Alternative approaches exploit the structural sparsity assumption on mixing processes, but this constraint may not hold in practice. Interestingly, we find that these two seemingly unrelated assumptions can actually complement each other. Specifically, when conditioned on auxiliary variables, the sparse mixing process induces independence between latent and observed variables, which simplifies the mapping from estimated to true latent variables and hence compensates for deficiencies of auxiliary variables. Building on this insight, we propose an identifiability theory with less restrictive constraints regarding the auxiliary variables and the sparse mixing process, enhancing applicability to real-world scenarios. Additionally, we develop a generative model framework incorporating a domain encoding network and a sparse mixing constraint and provide two implementations based on variational autoencoders and generative adversarial networks. Experiment results on synthetic and real-world datasets support our theoretical results.

3D Gaussian Splatting (3DGS) has emerged as a premier method for 3D representation due to its real-time rendering and high-quality outputs, underscoring the critical need to protect the privacy of 3D assets. Traditional NeRF steganography methods fail to address the explicit nature of 3DGS since its point cloud files are publicly accessible. Existing GS steganography solutions mitigate some issues but still struggle with reduced rendering fidelity, increased computational demands, and security flaws, especially in the security of the geometric structure of the visualized point cloud. To address these demands, we propose a \textbf{SecureGS}, a secure and efficient 3DGS steganography framework inspired by Scaffold-GS's anchor point design and neural decoding. SecureGS uses a hybrid decoupled Gaussian encryption mechanism to embed offsets, scales, rotations, and RGB attributes of the hidden 3D Gaussian points in anchor point features, retrievable only by authorized users through privacy-preserving neural networks. To further enhance security, we propose a density region-aware anchor growing and pruning strategy that adaptively locates optimal hiding regions without exposing hidden information. Extensive experiments show that SecureGS significantly surpasses existing GS steganography methods in rendering fidelity, speed, and security.

Recent advancements in Transformer-based large language models (LLMs) have set new standards in natural language processing. However, the classical softmax attention incurs significant computational costs, leading to a $O(T)$ complexity for per-token generation, where $T$ represents the context length. This work explores reducing LLMs' complexity while maintaining performance by introducing Rodimus and its enhanced version, Rodimus$+$. Rodimus employs an innovative data-dependent tempered selection (DDTS) mechanism within a linear attention-based, purely recurrent framework, achieving significant accuracy while drastically reducing the memory usage typically associated with recurrent models. This method exemplifies semantic compression by maintaining essential input information with fixed-size hidden states. Building on this, Rodimus$+$ combines Rodimus with the innovative Sliding Window Shared-Key Attention (SW-SKA) in a hybrid approach, effectively leveraging the complementary semantic, token, and head compression techniques. Our experiments demonstrate that Rodimus$+$-1.6B, trained on 1 trillion tokens, achieves superior downstream performance against models trained on more tokens, including Qwen2-1.5B and RWKV6-1.6B, underscoring its potential to redefine the accuracy-efficiency balance in LLMs. Model code and pre-trained checkpoints are open-sourced at https://github.com/codefuse-ai/rodimus.

The ventral, dorsal, and lateral streams in high-level human visual cortex are implicated in distinct functional processes. Yet, deep neural networks (DNNs) trained on a single task model the entire visual system surprisingly well, hinting at common computational principles across these pathways. To explore this inconsistency, we applied a novel sparse decomposition approach to identify the dominant components of visual representations within each stream. Consistent with traditional neuroscience research, we find a clear difference in component response profiles across the three visual streams—identifying components selective for faces, places, bodies, text, and food in the ventral stream; social interactions, implied motion, and hand actions in the lateral stream; and some less interpretable components in the dorsal stream. Building on this, we introduce Sparse Component Alignment (SCA), a new method for measuring representational alignment between brains and machines that better captures the latent neural tuning of these two visual systems. We find that standard visual DNNs are more aligned with ventral than either dorsal or lateral representations. SCA reveals these distinctions with greater resolution than conventional population-level geometry, offering a measure of representational alignment that is sensitive to a system’s underlying axes of neural tuning.

Graph-structured data is ubiquitous, and graph learning models have recently been extended to address complex problems like mixed-integer linear programming (MILP). However, studies have shown that the vanilla message-passing based graph neural networks (GNNs) suffer inherent limitations in learning MILP instance representation, i.e., GNNs may map two different MILP instance graphs to the same representation. In this paper, we introduce an expressive quantum graph learning approach, leveraging quantum circuits to recognize patterns that are difficult for classical methods to learn. Specifically, the proposed General Quantum Graph Learning Architecture (GQGLA) is composed of a node feature layer, a graph message interaction layer, and an optional auxiliary layer. Its generality is reflected in effectively encoding features of nodes and edges while ensuring node permutation equivariance and flexibly creating different circuit structures for various expressive requirements and downstream tasks. GQGLA is well suited for learning complex graph tasks like MILP representation. Experimental results highlight the effectiveness of GQGLA in capturing and learning representations for MILPs. In comparison to traditional GNNs, GQGLA exhibits superior discriminative capabilities and demonstrates enhanced generalization across various problem instances, making it a promising solution for complex graph tasks.

This paper presents a payoff perturbation technique, introducing a strong convexity to players' payoff functions in games. This technique is specifically designed for first-order methods to achieve last-iterate convergence in games where the gradient of the payoff functions is monotone in the strategy profile space, potentially containing additive noise. Although perturbation is known to facilitate the convergence of learning algorithms, the magnitude of perturbation requires careful adjustment to ensure last-iterate convergence. Previous studies have proposed a scheme in which the magnitude is determined by the distance from a periodically re-initialized anchoring or reference strategy. Building upon this, we propose Gradient Ascent with Boosting Payoff Perturbation, which incorporates a novel perturbation into the underlying payoff function, maintaining the periodically re-initializing anchoring strategy scheme. This innovation empowers us to provide faster last-iterate convergence rates against the existing payoff perturbed algorithms, even in the presence of additive noise.

Motif-scaffolding is a fundamental component of protein design, which aims to construct the scaffold structure that stabilizes motifs conferring desired functions. Recent advances in generative models are promising for designing scaffolds, with two main approaches: training-based and sampling-based methods. Training-based methods are resource-heavy and slow, while training-free sampling-based methods are flexible but require numerous sampling steps and costly, unstable guidance. To speed up and improve sampling-based methods, we analyzed failure cases and found that errors stem from the trade-off between generation and guidance. Thus we proposed to exploit the spatial context and adjust the generative direction to be consistent with guidance to overcome this trade-off. Motivated by this, we formulate motif-scaffolding as a Geometric Inverse Design task inspired by the image inverse problem, and present Evolution-ViA-reconstruction (EVA), a novel sampling-based coupled flow framework on geometric manifolds, which starts with a pretrained flow-based generative model. EVA uses motif-coupled priors to leverage spatial contexts, guiding the generative process along a straighter probability path, with generative directions aligned with guidance in the early sampling steps. EVA is 70× faster than SOTA model RFDiffusion with competitive and even better performance on benchmark tests. Further experiments on real-world cases including vaccine design, multi-motif scaffolding and motif optimal placement searching demonstrate EVA's superior efficiency and effectiveness.

The powerful capabilities of LLMs stem from their rich training data and high-quality labeled datasets, making the training of strong LLMs a resource-intensive process, which elevates the importance of IP protection for such LLMs. Compared to gathering high-quality labeled data, directly sampling outputs from these fully trained LLMs as training data presents a more cost-effective approach. This practice—where a suspect model is fine-tuned using high-quality data derived from these LLMs, thereby gaining capabilities similar to the target model—can be seen as a form of IP infringement against the original LLM. In recent years, LLM watermarks have been proposed and used to detect whether a text is AI-generated. Intuitively, if data sampled from a watermarked LLM is used for training, the resulting model would also be influenced by this watermark. This raises the question: can we directly use such watermarks to detect IP infringement of LLMs? In this paper, we explore the potential of LLM watermarks for detecting model infringement. We find that there are two issues with direct detection: (1) The queries used to sample output from the suspect LLM have a significant impact on detectability. (2) The watermark that is easily learned by LLMs exhibits instability regarding the watermark's hash key during detection. To address these issues, we propose LIDet, a detection method that leverages available anchor LLMs to select suitable queries for sampling from the suspect LLM. Additionally, it adapts the detection threshold to mitigate detection failures caused by different hash keys. To demonstrate the effectiveness of this approach, we construct a challenging model set containing multiple suspect LLMs on which direct detection methods struggle to yield effective results. Our method achieves over 90\% accuracy in distinguishing between infringing and clean models, demonstrating the feasibility of using LLM watermarks to detect LLM IP infringement.

Imitation learning from large multi-task demonstration datasets has emerged as a promising path for building generally-capable robots. As a result, 1000s of hours have been spent on building such large-scale datasets around the globe. Despite the continuous growth of such efforts, we still lack a systematic understanding of what data should be collected to improve the utility of a robotics dataset and facilitate downstream policy learning. In this work, we conduct a large-scale dataset composition study to answer this question. We develop a data generation framework to procedurally emulate common sources of diversity in existing datasets (such as sensor placements and object types and arrangements), and use it to generate large-scale robot datasets with controlled compositions, enabling a suite of dataset composition studies that would be prohibitively expensive in the real world. We focus on two practical settings: (1) what types of diversity should be emphasized when future researchers collect large-scale datasets for robotics, and (2) how should current practitioners retrieve relevant demonstrations from existing datasets to maximize downstream policy performance on tasks of interest. Our study yields several critical insights -- for example, we find that camera poses and spatial arrangements are crucial dimensions for both diversity in collection and alignment in retrieval. In real-world robot learning settings, we find that not only do our insights from simulation carry over, but our retrieval strategies on existing datasets such as DROID allow us to consistently outperform existing training strategies by up to 70\%.

The success of collaboration between humans and robots in shared environments relies on the robot's real-time adaptation to human motion. Specifically, in Social Navigation, the agent should be close enough to assist but ready to back up to let the human move freely, avoiding collisions. Human trajectories emerge as crucial cues in Social Navigation, but they are partially observable from the robot's egocentric view and computationally complex to process.We present the first Social Dynamics Adaptation model (SDA) based on the robot's state-action history to infer the social dynamics. We propose a two-stage Reinforcement Learning framework: the first learns to encode the human trajectories into social dynamics and learns a motion policy conditioned on this encoded information, the current status, and the previous action. Here, the trajectories are fully visible, i.e., assumed as privileged information. In the second stage, the trained policy operates without direct access to trajectories. Instead, the model infers the social dynamics solely from the history of previous actions and statuses in real-time.Tested on the novel Habitat 3.0 platform, SDA sets a novel state-of-the-art (SotA) performance in finding and following humans. The code can be found at https://github.com/L-Scofano/SDA.

Diffusion models, the most popular generative paradigm so far, can inject conditional information into the generation path to guide the latent towards desired directions. However, existing text-to-image diffusion models often fail to maintain high image quality and high prompt-image alignment for those challenging prompts. To mitigate this issue and enhance existing pretrained diffusion models, we mainly made three contributions in this paper. First, we propose diffusion self-reflection that alternately performs denoising and inversion and demonstrate that such diffusion self-reflection can leverage the guidance gap between denoising and inversion to capture prompt-related semantic information with theoretical and empirical evidence. Second, motivated by theoretical analysis, we derive Zigzag Diffusion Sampling (Z-Sampling), a novel self-reflection-based diffusion sampling method that leverages the guidance gap between denosing and inversion to accumulate semantic information step by step along the sampling path, leading to improved sampling results. Moreover, as a plug-and-play method, Z-Sampling can be generally applied to various diffusion models (e.g., accelerated ones and Transformer-based ones) with very limited coding and computational costs. Third, our extensive experiments demonstrate that Z-Sampling can generally and significantly enhance generation quality across various benchmark datasets, diffusion models, and performance evaluation metrics. For example, DreamShaper with Z-Sampling can self-improve with the HPSv2 winning rate up to 94% over the original results. Moreover, Z-Sampling can further enhance existing diffusion models combined with other orthogonal methods, including Diffusion-DPO. The code is publicly available atgithub.com/xie-lab-ml/Zigzag-Diffusion-Sampling.

MetaDesigner introduces a transformative framework for artistic typography synthesis, powered by Large Language Models (LLMs) and grounded in a user-centric design paradigm. Its foundation is a multi-agent system comprising the Pipeline, Glyph, and Texture agents, which collectively orchestrate the creation of customizable WordArt, ranging from semantic enhancements to intricate textural elements. A central feedback mechanism leverages insights from both multimodal models and user evaluations, enabling iterative refinement of design parameters. Through this iterative process, MetaDesigner dynamically adjusts hyperparameters to align with user-defined stylistic and thematic preferences, consistently delivering WordArt that excels in visual quality and contextual resonance. Empirical evaluations underscore the system's versatility and effectiveness across diverse WordArt applications, yielding outputs that are both aesthetically compelling and context-sensitive.

Despite extensive research efforts focused on Out-of-Distribution (OOD) detection on images, OOD detection on nodes in graph learning remains underexplored. The dependence among graph nodes hinders the trivial adaptation of existing approaches on images that assume inputs to be i.i.d. sampled, since many unique features and challenges specific to graphs are not considered, such as the heterophily issue. Recently, GNNSafe, which considers node dependence, adapted energy-based detection to the graph domain with state-of-the-art performance, however, it has two serious issues: 1) it derives node energy from classification logits without specifically tailored training for modeling data distribution, making it less effective at recognizing OOD data; 2) it highly relies on energy propagation, which is based on homophily assumption and will cause significant performance degradation on heterophilic graphs, where the node tends to have dissimilar distribution with its neighbors. To address the above issues, we suggest training Energy-based Models (EBMs) by Maximum Likelihood Estimation (MLE) to enhance data distribution modeling and removing energy propagation to overcome the heterophily issues. However, training EBMs via MLE requires performing Markov Chain Monte Carlo (MCMC) sampling on both node feature and node neighbors, which is challenging due to the node interdependence and discrete graph topology. To tackle the sampling challenge, we introduce Decoupled Graph Energy-based Model (DeGEM), which decomposes the learning process into two parts—a graph encoder that leverages topology information for node representations and an energy head that operates in latent space. Additionally, we propose a Multi-Hop Graph encoder (MH) and Energy Readout (ERo) to enhance node representation learning, Conditional Energy (CE) for improved EBM training, and Recurrent Update for the graph encoder and energy head to promote each other. This approach avoids sampling adjacency matrices and removes the need for energy propagation to extract graph topology information. Extensive experiments validate that DeGEM, without OOD exposure during training, surpasses previous state-of-the-art methods, achieving an average AUROC improvement of 6.71% on homophilic graphs and 20.29% on heterophilic graphs, and even outperform methods trained with OOD exposure. Our code is available at: https://github.com/draym28/DeGEM.

Large language models (LLMs) encounter computational challenges during long-sequence inference, especially in the attention pre-filling phase, where the complexity grows quadratically with the prompt length. Previous efforts to mitigate these challenges have relied on fixed sparse attention patterns or identifying sparse attention patterns based on limited cases. However, these methods lacked the flexibility to efficiently adapt to varying input demands. In this paper, we introduce FlexPrefill, a Flexible sparse Pre-filling mechanism that dynamically adjusts sparse attention patterns and computational budget in real-time to meet the specific requirements of each input and attention head. The flexibility of our method is demonstrated through two key innovations: 1) Query-Aware Sparse Pattern Determination: By measuring Jensen-Shannon divergence, this component adaptively switches between query-specific diverse attention patterns and predefined attention patterns. 2) Cumulative-Attention Based Index Selection: This component dynamically selects query-key indexes to be computed based on different attention patterns, ensuring the sum of attention scores meets a predefined threshold.FlexPrefill adaptively optimizes the sparse pattern and sparse ratio of each attention head based on the prompt, enhancing efficiency in long-sequence inference tasks. Experimental results show significant improvements in both speed and accuracy over prior methods, providing a more flexible and efficient solution for LLM inference.

Despite remarkable progress in autoregressive language models, alternative generative paradigms beyond left-to-right generation are still being actively explored. Discrete diffusion models, with the capacity for parallel generation, have recently emerged as a promising alternative. Unfortunately, these models still underperform the autoregressive counterparts, with the performance gap increasing when reducing the number of sampling steps. Our analysis reveals that this degradation is a consequence of an imperfect approximation used by diffusion models. In this work, we propose Energy-based Diffusion Language Model (EDLM), an energy-based model operating at the full sequence level for each diffusion step, introduced to improve the underlying approximation used by diffusion models. More specifically, we introduce an EBM in a residual form, and show that its parameters can be obtained by leveraging a pretrained autoregressive model or by finetuning a bidirectional transformer via noise contrastive estimation. We also propose an efficient generation algorithm via parallel important sampling. Comprehensive experiments on language modeling benchmarks show that our model can consistently outperform state-of-the-art diffusion models by a significant margin, and approaches autoregressive models' perplexity. We further show that, without any generation performance drop, our framework offers a 1.3x sampling speedup over existing diffusion models. Reproduced code is available at https://github.com/MinkaiXu/Energy-Diffusion-LLM.

We propose a gradient flow procedure for generative modeling by transporting particles from an initial source distribution to a target distribution, where the gradient field on the particles is given by a noise-adaptive Wasserstein Gradient of the Maximum Mean Discrepancy (MMD). The noise adaptive MMD is trained on data distributions corrupted by increasing levels of noise, obtained via a forward diffusion process, as commonly used in denoising diffusion probabilistic models. The result is a generalization of MMD Gradient Flow, which we call Diffusion-MMD-Gradient Flow or DMMD. The divergence training procedure is related to discriminator training in Generative Adversarial Networks (GAN), but does not require adversarial training. We obtain competitive empirical performance in unconditional image generation on CIFAR10, MNIST, CELEB-A (64 x64) and LSUN Church (64 x 64). Furthermore, we demonstrate the validity of the approach when MMD is replaced by a lower bound on the KL divergence.

Transformers achieve state-of-the-art accuracy and robustness across many tasks, but an understanding of their inductive biases and how those biases differ from other neural network architectures remains elusive. In this work, we identify the sensitivity of the model to token-wise random perturbations in the input as a unified metric which explains the inductive bias of transformers across different data modalities and distinguishes them from other architectures. We show that transformers have lower sensitivity than MLPs, CNNs, ConvMixers and LSTMs, across both vision and language tasks. We also show that this low-sensitivity bias has important implications: i) lower sensitivity correlates with improved robustness; it can also be used as an efficient intervention to further improve the robustness of transformers; ii) it corresponds to flatter minima in the loss landscape; and iii) it can serve as a progress measure for grokking. We support these findings with theoretical results showing (weak) spectral bias of transformers in the NTK regime, and improved robustness due to the lower sensitivity.

Developing agents that can follow multimodal instructions remains a fundamental challenge in robotics and AI. Although large-scale pre-training on unlabeled datasets has enabled agents to learn diverse behaviors, these agents often struggle with following instructions. While augmenting the dataset with instruction labels can mitigate this issue, acquiring such high-quality annotations at scale is impractical. To address this issue, we frame the problem as a semi-supervised learning task and introduce \agent, a multimodal instructable agent trained using a novel approach that combines weak supervision with latent variable models. Our method consists of two key components: constrained self-imitating, which utilizes large amounts of unlabeled demonstrations to enable the policy to learn diverse behaviors, and human intention alignment, which uses a smaller set of labeled demonstrations to ensure the latent space reflects human intentions. \agent’s effectiveness is validated across four diverse environments, ranging from video games to robotic manipulation, demonstrating its robust multimodal instruction-following capabilities.

Accurate protein identification from mass spectrometry (MS) data is fundamental to unraveling the complex roles of proteins in biological systems, with peptide sequencing being a pivotal step in this process. The two main paradigms for peptide sequencing are database search, which matches experimental spectra with peptide sequences from databases, and \emph{de novo} sequencing, which infers peptide sequences directly from MS without relying on pre-constructed database. Although database search methods are highly accurate, they are limited by their inability to identify novel, modified, or mutated peptides absent from the database. In contrast, \emph{de novo} sequencing is adept at discovering novel peptides but often struggles with missing peaks issue, further leading to lower precision. We introduce SearchNovo, a novel framework that synergistically integrates the strengths of database search and \emph{de novo} sequencing to enhance peptide sequencing. SearchNovo employs an efficient search mechanism to retrieve the most similar peptide spectrum match (PSM) from a database for each query spectrum, followed by a fusion module that utilizes the reference peptide sequence to guide the generation of the target sequence. Furthermore, we observed that dissimilar (noisy) reference peptides negatively affect model performance. To mitigate this, we constructed pseudo reference PSMs to minimize their impact. Comprehensive evaluations on multiple datasets reveal that SearchNovo significantly outperforms state-of-the-art models. Also, analysis indicates that many retrieved spectra contain missing peaks absent in the query spectra, and the retrieved reference peptides often share common fragments with the target peptides. These are key elements in the recipe for SearchNovo’s success. The code is available at: \textcolor{magenta}{\url{https://github.com/junxia97/SearchNovo}}.

Recently, some works have tried to combine diffusion and Generative Adversarial Networks (GANs) to alleviate the computational cost of the iterative denoising inference in Diffusion Models (DMs). However, existing works in this line suffer from either training instability and mode collapse or subpar one-step generation learning efficiency. To address these issues, we introduce YOSO, a novel generative model designed for rapid, scalable, and high-fidelity one-step image synthesis with high training stability and mode coverage. Specifically, we smooth the adversarial divergence by the denoising generator itself, performing self-cooperative learning. We show that our method can serve as a one-step generation model training from scratch with competitive performance. Moreover, we extend our YOSO to one-step text-to-image generation based on pre-trained models by several effective training techniques (i.e., latent perceptual loss and latent discriminator for efficient training along with the latent DMs; the informative prior initialization (IPI), and the quick adaption stage for fixing the flawed noise scheduler). Experimental results show that YOSO achieves the state-of-the-art one-step generation performance even with Low-Rank Adaptation (LoRA) fine-tuning.In particular, we show that the YOSO-PixArt-$\alpha$ can generate images in one step trained on 512 resolution, with the capability of adapting to 1024 resolution without extra explicit training, requiring only \textasciitilde10 A800 days for fine-tuning. Our code is available at: [https://github.com/Luo-Yihong/YOSO](https://github.com/Luo-Yihong/YOSO)

Language models (LMs) are trained on vast amounts of text data, which may include private and copyrighted content. Data owners may request the removal of their data from a trained model due to privacy or copyright concerns. However, exactly unlearning only these datapoints (i.e., retraining with the data removed) is intractable in modern-day models. This has led to the development of many approximate unlearning algorithms. The evaluation of the efficacy of these algorithms has traditionally been narrow in scope, failing to precisely quantify the success and practicality of the algorithm from the perspectives of both the model deployers and the data owners. We address this issue by proposing MUSE, a comprehensive machine unlearning evaluation benchmark that enumerates six diverse desirable properties for unlearned models: (1) no verbatim memorization, (2) no knowledge memorization, (3) no privacy leakage, (4) utility preservation on data not intended for removal, (5) scalability with respect to the size of removal requests, and (6) sustainability over sequential unlearning requests. Using these criteria, we benchmark how effectively eight popular unlearning algorithms on 7B-parameter LMs can unlearn Harry Potter books and news articles. Our results demonstrate that most algorithms can prevent verbatim memorization and knowledge memorization to varying degrees, but only one algorithm does not lead to severe privacy leakage. Furthermore, existing algorithms fail to meet deployer's expectations because they often degrade general model utility and also cannot sustainably accommodate successive unlearning requests or large-scale content removal. Our findings identify key issues with the practicality of existing unlearning algorithms on language models.

In this paper, we aim to build an adversarially robust zero-shot image classifier that can accurately and efficiently classify unseen examples while defending against unforeseen adversarial attacks, addressing critical challenges in real-world safety-sensitive scenarios. To achieve this, we focus on two key challenges: zero-shot classification and defense against unforeseen attacks. We ground our work on CLIP, a vision-language pre-trained model to perform zero-shot classification. To defend against unforeseen attacks, we adopt a purification approach, as it is independent of specific attack types. We then define a purification risk as the KL divergence between the joint distributions of the purification and attack process. The derived lower bound of purification risk inspires us to explore purification in CLIP's multi-modal latent space. We propose a CLIP-based purification method called CLIPure, which has two variants: CLIPure-Diff, which models image likelihood with a generative process of its latent vector, and CLIPure-Cos, which models the likelihood based on the similarity between embeddings of the image and a blank template. As far as we know, CLIPure is the first purification method in latent space and CLIPure-Cos is the first purification method not relying on generative models, substantially improving defense efficiency. Extensive experimental results show that the robustness achieved by CLIPure is within a small gap of clean accuracy, outperforming SOTA robustness by a large margin, e.g., from 71.7\% to 91.1\% on CIFAR10, from 59.6\% to 72.6\% on ImageNet, and 108\% relative improvements of average robustness on the 13 datasets over previous SOTA, with only 14\% extra inference cost and no additional training.

The observed similarities in the behavior of humans and Large Language Models (LLMs) have prompted researchers to consider the potential of using LLMs as models of human cognition. However, several significant challenges must be addressed before LLMs can be legitimately regarded as cognitive models. For instance, LLMs are trained on far more data than humans typically encounter, and may have been directly trained on human data in specific cognitive tasks or aligned with human preferences. Consequently, the origins of these behavioral similarities are not well understood. In this paper, we propose a novel way to enhance the utility of language models as cognitive models. This approach involves (i) leveraging computationally equivalent tasks that both a language model and a rational agent need to master for solving a cognitive problem and (ii) examining the specific task distributions required for a language model to exhibit human-like behaviors. We apply this approach to decision-making -- specifically risky and intertemporal choice -- where the key computationally equivalent task is the arithmetic of expected value calculations. We show that a small language model pretrained on an ecologically valid arithmetic dataset, which we call Arithmetic-GPT, predicts human behavior better than many traditional cognitive models. Pretraining language models on ecologically valid arithmetic datasets is sufficient to produce a strong correspondence between these models and human decision-making. Our results also suggest that language models used as cognitive models should be carefully investigated via ablation studies of the pretraining data.

The recent development of diffusion models has led to significant progress in solving inverse problems by leveraging these models as powerful generative priors. However, challenges persist due to the ill-posed nature of such problems, often arising from ambiguities in measurements or intrinsic system symmetries. To address this, we introduce a novel latent diffusion inverse solver, regularization by text (TReg), inspired by the human ability to resolve visual ambiguities through perceptual biases. TReg integrates textual descriptions of preconceptions about the solution during reverse diffusion sampling, dynamically reinforcing these descriptions through null-text optimization, which we refer to as adaptive negation. Our comprehensive experimental results demonstrate that TReg effectively mitigates ambiguity in inverse problems, improving both accuracy and efficiency.

The advent of real-time large multimodal models (LMMs) like GPT-4o has sparked considerable interest in efficient LMMs. LMM frameworks typically encode visual inputs into vision tokens (continuous representations) and integrate them and textual instructions into the context of large language models (LLMs), where large-scale parameters and numerous context tokens (predominantly vision tokens) result in substantial computational overhead. Previous efforts towards efficient LMMs always focus on replacing the LLM backbone with smaller models, while neglecting the crucial issue of token quantity. In this paper, we introduce LLaVA-Mini, an efficient LMM with minimal vision tokens. To achieve a high compression ratio of vision tokens while preserving visual information, we first analyze how LMMs understand vision tokens and find that most vision tokens only play a crucial role in the early layers of LLM backbone, where they mainly fuse visual information into text tokens. Building on this finding, LLaVA-Mini introduces modality pre-fusion to fuse visual information into text tokens in advance, thereby facilitating the extreme compression of vision tokens fed to LLM backbone into one token. LLaVA-Mini is a unified large multimodal model that can support the understanding of images, high-resolution images, and videos in an efficient manner. Experiments across 11 image-based and 7 video-based benchmarks demonstrate that LLaVA-Mini outperforms LLaVA-v1.5 with just 1 vision token instead of 576. Efficiency analyses reveal that LLaVA-Mini can reduce FLOPs by 77%, deliver low-latency responses within 40 milliseconds, and process over 10,000 frames of video on the GPU hardware with 24GB of memory.

Neurons in the brain are organized such that nearby cells tend to share similar functions. AI models lack this organization, and past efforts to introduce topography have often led to trade-offs between topography and task performance. In this work, we present TopoLoss, a new loss function that promotes spatially organized topographic representations in AI models without significantly sacrificing task performance. TopoLoss is highly adaptable and can be seamlessly integrated into the training of leading model architectures. We validate our method on both vision (ResNet-18, ResNet-50, ViT) and language models (GPT-Neo-125M, NanoGPT), collectively TopoNets. TopoNets are the highest performing supervised topographic models to date, exhibiting brain-like properties such as localized feature processing, lower dimensionality, and increased efficiency. TopoNets also predict responses in the brain and replicate the key topographic signatures observed in the brain’s visual and language cortices, further bridging the gap between biological and artificial systems. This work establishes a robust and generalizable framework for integrating topography into AI, advancing the development of high performing models that more closely emulate the computational strategies of the human brain. Our project page: https://toponets.github.io

Message passing-based graph neural networks (GNNs) have achieved great success in many real-world applications. For a sampled mini-batch of target nodes, the message passing process is divided into two parts: message passing between nodes within the batch (MP-IB) and message passing from nodes outside the batch to those within it (MP-OB). However, MP-OB recursively relies on higher-order out-of-batch neighbors, leading to an exponentially growing computational cost with respect to the number of layers. Due to the neighbor explosion, the whole message passing stores most nodes and edges on the GPU such that many GNNs are infeasible to large-scale graphs. To address this challenge, we propose an accurate and fast mini-batch approach for large graph transductive learning, namely topological compensation (TOP), which obtains the outputs of the whole message passing solely through MP-IB, without the costly MP-OB. The major pillar of TOP is a novel concept of message invariance, which defines message-invariant transformations to convert costly MP-OB into fast MP-IB. This ensures that the modified MP-IB has the same output as the whole message passing. Experiments demonstrate that TOP is significantly faster than existing mini-batch methods by order of magnitude on vast graphs (millions of nodes and billions of edges) with limited accuracy degradation.

Leveraging billions of years of evolution, scientists have trained protein language models (pLMs) to understand the sequence and structure space of proteins aiding in the design of more functional proteins. Although they have shown ability to improve efficiency in engineering, it remains unclear under what conditions they will succeed or fail. We aim to predict the circumstances in which pLMs can successfully perform zero-shot fitness estimation. Our work demonstrates the trends observed over hundreds of deep mutational scans across multiple different fitness objectives. We find that the likelihood, or abstractly, implicit preference of a certain protein sequence imbued during pretraining is predictive fitness prediction capabilities. Both over-preferred and under-preferred wild type sequences harm performance. Generating a causal link between training data and likelihood, we show a power law tail over what data increases protein likelihood which is tied to training sequence homology. Lastly, proteins of low likelihood can be remedied by unsupervised finetuning. In sum, the zero-shot fitness estimation abilities of pLMs can be predicted by the likelihood of the engineered sequence, thus suggesting when pLMs should be deployed in protein maturation campaigns and a way to improve their performance under circumstances of low likelihood.