The increasing size of screening libraries poses a significant challenge for the development of virtual screening methods for drug discovery, necessitating a re-evaluation of traditional approaches in the era of big data. Although 3D pharmacophore screening remains a prevalent technique, its application to very large datasets is limited by the computational cost associated with matching query pharmacophores to database molecules. In this study, we introduce PharmacoMatch, a novel contrastive learning approach based on neural subgraph matching. Our method reinterprets pharmacophore screening as an approximate subgraph matching problem and enables efficient querying of conformational databases by encoding query-target relationships in the embedding space. We conduct comprehensive investigations of the learned representations and evaluate PharmacoMatch as pre-screening tool in a zero-shot setting. We demonstrate significantly shorter runtimes and comparable performance metrics to existing solutions, providing a promising speed-up for screening very large datasets.

Peptides, short chains of amino acids, interact with target proteins, making them a unique class of protein-based therapeutics for treating human diseases. Recently, deep generative models have shown great promise in peptide generation. However, several challenges remain in designing effective peptide binders. First, not all residues contribute equally to peptide-target interactions. Second, the generated peptides must adopt valid geometries due to the constraints of peptide bonds. Third, realistic tasks for peptide drug development are still lacking.To address these challenges, we introduce PepHAR, a hot-spot-driven autoregressive generative model for designing peptides targeting specific proteins. Building on the observation that certain hot spot residues have higher interaction potentials, we first use an energy-based density model to fit and sample these key residues. Next, to ensure proper peptide geometry, we autoregressively extend peptide fragments by estimating dihedral angles between residue frames. Finally, we apply an optimization process to iteratively refine fragment assembly, ensuring correct peptide structures.By combining hot spot sampling with fragment-based extension, our approach enables \textit{de novo} peptide design tailored to a target protein and allows the incorporation of key hot spot residues into peptide scaffolds. Extensive experiments, including peptide design and peptide scaffold generation, demonstrate the strong potential of PepHAR in computational peptide binder design. The source code will be available at https://github.com/Ced3-han/PepHAR.

End-to-end autonomous driving (E2E-AD) has emerged as a trend in the field of autonomous driving, promising a data-driven, scalable approach to system design. However, existing E2E-AD methods usually adopt the sequential paradigm of perception-prediction-planning, which leads to cumulative errors and training instability. The manual ordering of tasks also limits the system’s ability to leverage synergies between tasks (for example, planning-aware perception and game-theoretic interactive prediction and planning). Moreover, the dense BEV representation adopted by existing methods brings computational challenges for long-range perception and long-term temporal fusion. To address these challenges, we present DriveTransformer, a simplified E2E-AD framework for the ease of scaling up, characterized by three key features: Task Parallelism (All agent, map, and planning queries direct interact with each other at each block), Sparse Representation (Task queries direct interact with raw sensor features), and Streaming Processing (Task queries are stored and passed as history information). As a result, the new framework is composed of three unified operations: task self-attention, sensor cross-attention, temporal cross-attention, which significantly reduces the complexity of system and leads to better training stability. DriveTransformer achieves state-of-the-art performance in both simulated closed-loop benchmark Bench2Drive and real world open-loop benchmark nuScenes with high FPS.

Neural Fields (NF) have gained prominence as a versatile framework for complex data representation. This work unveils a new problem setting termed Meta-Continual Learning of Neural Fields (MCL-NF) and introduces a novel strategy that employs a modular architecture combined with optimization-based meta-learning. Focused on overcoming the limitations of existing methods for continual learning of neural fields, such as catastrophic forgetting and slow convergence, our strategy achieves high-quality reconstruction with significantly improved learning speed. We further introduce Fisher Information Maximization loss for neural radiance fields (FIM-NeRF), which maximizes information gains at the sample level to enhance learning generalization, with proved convergence guarantee and generalization bound. We perform extensive evaluations across image, audio, video reconstruction, and view synthesis tasks on six diverse datasets, demonstrating our method’s superiority in reconstruction quality and speed over existing MCL and CL-NF approaches. Notably, our approach attains rapid adaptation of neural fields for city-scale NeRF rendering with reduced parameter requirement.

Large Language Models (LLMs) have allowed recent LLM-based approaches to achieve excellent performance on long-video understanding benchmarks. We investigate how extensive world knowledge and strong reasoning skills of underlying LLMs influence this strong performance. Surprisingly, we discover that LLM-based approaches can yield surprisingly good accuracy on long-video tasks with limited video information, sometimes even with no video-specific information. Building on this, we explore injecting video-specific information into an LLM-based framework. We utilize off-the-shelf vision tools to extract three object-centric information modalities from videos, and then leverage natural language as a medium for fusing this information. Our resulting Multimodal Video Understanding (MVU) framework demonstrates state-of-the-art performance across multiple video understanding benchmarks. Strong performance also on robotics domain tasks establishes its strong generality. Code: github.com/kahnchana/mvu

We propose a novel approach for 3D mesh reconstruction from multi-view images. We improve upon the large reconstruction model LRM that use a transformer-based triplane generator and a Neural Radiance Field (NeRF) model trained on multi-view images. We introduce three key components to significantly enhance the 3D reconstruction quality. First of all, we examine the original LRM architecture and find several shortcomings. Subsequently, we introduce respective modifications to the LRM architecture, which lead to improved multi-view image representation and more computationally efficient training. Second, in order to improve geometry reconstruction and enable supervision at full image resolution, we extract meshes from the NeRF in a differentiable manner and fine-tune the NeRF model through mesh rendering. These modifications allow us to achieve state-of-the-art performance on both 2D and 3D evaluation metrics on Google Scanned Objects (GSO) dataset and OmniObject3D dataset. Finally, we introduce a lightweight per-instance texture refinement procedure to better reconstruct complex textures, such as text and portraits on assets. To address this, we introduce a lightweight per-instance texture refinement procedure. This procedure fine-tunes the triplane representation and the NeRF's color estimation model on the mesh surface using the input multi-view images in just 4 seconds. This refinement achieves faithful reconstruction of complex textures. Additionally, our approach enables various downstream applications, including text/image-to-3D generation.

Raven’s Progressive Matrices (RPMs) is an established benchmark to examinethe ability to perform high-level abstract visual reasoning (AVR). Despite the current success of algorithms that solve this task, humans can generalize beyond a given puzzle and create new puzzles given a set of rules, whereas machines remain locked in solving a fixed puzzle from a curated choice list. We propose Generative Visual Puzzles (GenVP), a framework to model the entire RPM generation process, a substantially more challenging task. Our model’s capability spans from generating multiple solutions for one specific problem prompt to creating complete new puzzles out of the desired set of rules. Experiments on five different datasets indicate that GenVP achieves state-of-the-art (SOTA) performance both in puzzle-solving accuracy and out-of-distribution (OOD) generalization in 22 outof 24 OOD scenarios. Further, compared to SOTA generative approaches, which struggle to solve RPMs when the feasible solution space increases, GenVP efficiently generalizes to these challenging scenarios. Moreover, our model demonstrates the ability to produce a wide range of complete RPMs given a set of abstract rules by effectively capturing the relationships between abstract rules and visual object properties.

We aim to redefine robust ego-motion estimation and photorealistic 3D reconstruction by addressing a critical limitation: the reliance on noise-free data in existing models. While such sanitized conditions simplify evaluation, they fail to capture the unpredictable, noisy complexities of real-world environments. Dynamic motion, sensor imperfections, and synchronization perturbations lead to sharp performance declines when these models are deployed in practice, revealing an urgent need for frameworks that embrace and excel under real-world noise.To bridge this gap, we tackle three core challenges: scalable data generation, comprehensive benchmarking, and model robustness enhancement. First, we introduce a scalable noisy data synthesis pipeline that generates diverse datasets simulating complex motion, sensor imperfections, and synchronization errors. Second, we leverage this pipeline to create Robust-Ego3D, a benchmark rigorously designed to expose noise-induced performance degradation, highlighting the limitations of current learning-based methods in ego-motion accuracy and 3D reconstruction quality. Third, we propose Correspondence-guided Gaussian Splatting (CorrGS), a novel method that progressively refines an internal clean 3D representation by aligning noisy observations with rendered RGB-D frames from clean 3D map, enhancing geometric alignment and appearance restoration through visual correspondence.Extensive experiments on synthetic and real-world data demonstrate that CorrGS consistently outperforms prior state-of-the-art methods, particularly in scenarios involving rapid motion and dynamic illumination. We will release our code and benchmark to advance robust 3D vision, setting a new standard for ego-motion estimation and high-fidelity reconstruction in noisy environments.

Contrastive language-image pretraining (CLIP) has significantly advanced image-based vision learning. A pressing topic subsequently arises: how can we effectively adapt CLIP to the video domain? Recent studies have focused on adjusting either the textual or visual branch of CLIP for action recognition. However, we argue that adaptations of both branches are crucial. In this paper, we propose a Contrastive Language-Action Video Learner (CLAVER), designed to shift CLIP's focus from the alignment of static visual objects and concrete nouns to the alignment of dynamic action behaviors and abstract verbs. Specifically, we introduce a novel Kronecker mask attention for temporal modeling. Our tailored Kronecker mask offers three benefits 1) it expands the temporal receptive field for each token, 2) it serves as an effective spatiotemporal heterogeneity inductive bias, mitigating the issue of spatiotemporal homogenization, and 3) it can be seamlessly plugged into transformer-based models. Regarding the textual branch, we leverage large language models to generate diverse, sentence-level and semantically rich interpretive prompts of actions, which shift the model's focus towards the verb comprehension. Extensive experiments on various benchmarks and learning scenarios demonstrate the superiority and generality of our approach. The code will be available soon.

Neural fields are an emerging paradigm that represent data as continuous functions parameterized by neural networks. Despite many advantages, neural fields often have a high training cost, which prevents a broader adoption. In this paper, we focus on a popular family of neural fields, called sinusoidal neural fields (SNFs), and study how it should be initialized to maximize the training speed. We find that the standard initialization scheme for SNFs---designed based on the signal propagation principle---is suboptimal. In particular, we show that by simply multiplying each weight (except for the last layer) by a constant, we can accelerate SNF training by 10$\times$. This method, coined _weight scaling_, consistently provides a significant speedup over various data domains, allowing the SNFs to train faster than more recently proposed architectures. To understand why the weight scaling works well, we conduct extensive theoretical and empirical analyses which reveal that the weight scaling not only resolves the spectral bias quite effectively but also enjoys a well-conditioned optimization trajectory.

Transformer and its variants have shown great potential for various vision tasks in recent years, including image classification, object detection and segmentation. Meanwhile, recent studies also reveal that with proper architecture design, convolutional networks (ConvNets) also achieve competitive performance with transformers. However, no prior methods have explored to utilize pure convolution to build a Transformer-style Decoder module, which is essential for Encoder-Decoder architecture like Detection Transformer (DETR).To this end, in this paper we explore whether we could build query-based detection and segmentation framework with ConvNets instead of sophisticated transformer architecture.We propose a novel mechanism dubbed InterConv to perform interaction between object queries and image features via convolutional layers. Equipped with the proposed InterConv, we build Detection ConvNet (DECO), which is composed of a backbone and convolutional encoder-decoder architecture. We compare the proposed DECO against prior detectors on the challenging COCO benchmark.Despite its simplicity, our DECO achieves competitive performance in terms of detection accuracy and running speed. Specifically, with the ResNet-18 and ResNet-50 backbone, our DECO achieves $40.5\%$ and $47.8\%$ AP with $66$ and $34$ FPS, respectively. The proposed method is also evaluated on the segment anything task, demonstrating similar performance and higher efficiency.We hope the proposed method brings another perspective for designing architectures for vision tasks.Codes are available at \url{https://github.com/xinghaochen/DECO} and \url{https://github.com/mindspore-lab/models/tree/master/research/huawei-noah/DECO}.

Recently, with the development of Neural Radiance Fields and Gaussian Splatting, 3D reconstruction techniques have achieved remarkably high fidelity. However, the latent representations learnt by these methods are highly entangled and lack interpretability. In this paper, we propose a novel part-aware compositional reconstruction method, called GaussianBlock, that enables semantically coherent and disentangled representations, allowing for precise and physical editing akin to building blocks, while simultaneously maintaining high fidelity.Our GaussianBlock introduces a hybrid representation that leverages the advantages of both primitives, known for their flexible actionability and editability, and 3D Gaussians, which excel in reconstruction quality. Specifically, we achieve semantically coherent primitives through a novel attention-guided centering loss derived from 2D semantic priors, complemented by a dynamic splitting and fusion strategy. Furthermore, we utilize 3D Gaussians that hybridize with primitives to refine structural details and enhance fidelity. Additionally, a binding inheritance strategy is employed to strengthen and maintain the connection between the two. Our reconstructed scenes are evidenced to be disentangled, compositional, and compact across diverse benchmarks, enabling seamless, direct and precise editing while maintaining high quality.

Proteomics is the large-scale study of proteins. Tandem mass spectrometry, as the only high-throughput technique for protein sequence identification, plays a pivotal role in proteomics research. One of the long-standing challenges in this field is peptide identification, which entails determining the specific peptide (sequence of amino acids) that corresponds to each observed mass spectrum. The conventional approach involves database searching, wherein the observed mass spectrum is scored against a pre-constructed peptide database. However, the reliance on pre-existing databases limits applicability in scenarios where the peptide is absent from existing databases. Such circumstances necessitate \emph{de novo} peptide sequencing, which derives peptide sequence solely from input mass spectrum, independent of any peptide database. Despite ongoing advancements in \emph{de novo} peptide sequencing, its performance still has considerable room for improvement, which limits its application in large-scale experiments. In this study, we introduce a novel \textbf{Re}trieval-based \emph{De \textbf{Novo}} peptide sequencing methodology, termed \textbf{ReNovo}, which draws inspiration from database search methods. Specifically, by constructing a datastore from training data, ReNovo can retrieve information from the datastore during the inference stage to conduct retrieval-based inference, thereby achieving improved performance. This innovative approach enables ReNovo to effectively combine the strengths of both methods: utilizing the assistance of the datastore while also being capable of predicting novel peptides that are not present in pre-existing databases. A series of experiments have confirmed that ReNovo outperforms state-of-the-art models across multiple widely-used datasets, incurring only minor storage and time consumption, representing a significant advancement in proteomics. Supplementary materials include the code.

Existing realistic blur datasets provide insufficient variety in scenes and blur patterns to be trained, while expanding data diversity demands considerable time and effort due to complex dual-camera systems. To address the challenge, data augmentation can be an effective way to artificially increase data diversity. However, existing methods on this line are typically designed to estimate motions from a 2D perspective, e.g., estimating 2D non-uniform kernels disregarding 3D aspects of blur modeling, which leads to unrealistic motion patterns due to the fact that camera and object motions inherently arise in 3D space. In this paper, we propose a 3D-aware blur synthesizer capable of generating diverse and realistic blur images for blur data augmentation. Specifically, we estimate 3D camera positions within the motion blur interval, generate the corresponding scene images, and aggregate them to synthesize a realistic blur image. Since the 3D camera positions projected onto the 2D image plane inherently lie in 2D space, we can represent the 3D transformation as a combination of 2D transformation and projected 3D residual component. This allows for 3D transformation without requiring explicit depth measurements, as the 3D residual component is directly estimated via a neural network. Furthermore, our blur synthesizer allows for controllable blur data augmentation by modifying blur magnitude, direction, and scenes, resulting in diverse blur images. As a result, our method significantly improves deblurring performance, making it more practical for real-world scenarios.

Accurate segmentation of neurons in electron microscopy (EM) images plays a crucial role in understanding the intricate wiring patterns of the brain. Existing automatic neuron segmentation methods rely on traditional clustering algorithms, where affinities are predicted first, and then watershed and post-processing algorithms are applied to yield segmentation results. Due to the nature of watershed algorithm, this paradigm has deficiency in both prediction quality and speed. Inspired by recent advances in natural image segmentation, we propose to use query-based methods to address the problem because they do not necessitate watershed algorithms. However, we find that directly applying existing query-based methods faces great challenges due to the large memory requirement of the 3D data and considerably different morphology of neurons. To tackle these challenges, we introduce affinity-guided queries and integrate them into a lightweight query-based framework. Specifically, we first predict affinities with a lightweight branch, which provides coarse neuron structure information. The affinities are then used to construct affinity-guided queries, facilitating segmentation with bottom-up cues. These queries, along with additional learnable queries, interact with the image features to directly predict the final segmentation results. Experiments on benchmark datasets demonstrated that our method achieved better results over state-of-the-art methods with a 2$\sim$3$\times$ speedup in inference. Code is available at https://github.com/chenhang98/AGQ.

The ability to accurately interpret complex visual information is a crucial topic of multimodal large language models (MLLMs). Recent work indicates that enhanced visual perception significantly reduces hallucinations and improves performance on resolution-sensitive tasks, such as optical character recognition and document analysis. A number of recent MLLMs achieve this goal using a mixture of vision encoders. Despite their success, there is a lack of systematic comparisons and detailed ablation studies addressing critical aspects, such as expert selection and the integration of multiple vision experts. This study provides an extensive exploration of the design space for MLLMs using a mixture of vision encoders and resolutions. Our findings reveal several underlying principles common to various existing strategies, leading to a streamlined yet effective design approach. We discover that simply concatenating visual tokens from a set of complementary vision encoders is as effective as more complex mixing architectures or strategies. We additionally introduce Pre-Alignment to bridge the gap between vision-focused encoders and language tokens, enhancing model coherence. The resulting family of MLLMs, Eagle, surpasses other leading open-source models on major MLLM benchmarks.

Anomaly detection methods under the 'one-for-all' paradigm aim to develop a unified model capable of detecting anomalies across multiple classes. However, these approaches typically require a large number of normal samples for model training, which may not always be feasible in practice. Few-shot anomaly detection methods can address scenarios with limited data but often require a tailored model for each class, struggling within the 'one-for-one' paradigm. In this paper, we first proposed the one-for-all few-shot anomaly detection method with the assistance of vision-language model. Different from previous CLIP-based methods learning fix prompts for each class, our method learn a class-shared prompt generator to adaptively generate suitable prompt for each instance. The prompt generator is trained by aligning the prompts with the visual space and utilizing guidance from general textual descriptions of normality and abnormality. Furthermore, we address the mismatch problem of the memory bank within one-for-all paradigm. Extensive experimental results on MVTec and VisA demonstrate the superiority of our method in few-shot anomaly detection task under the one-for-all paradigm.

The spatio-temporal complexity of video data presents significant challenges in tasks such as compression, generation, and inpainting. We present four key contributions to address the challenges of spatiotemporal video processing. First, we introduce the 3D Mobile Inverted Vector-Quantization Variational Autoencoder (3D-MBQ-VAE), which combines Variational Autoencoders (VAEs) with masked modeling to enhance spatiotemporal video compression. The model achieves superior temporal consistency and state-of-the-art (SOTA) reconstruction quality by employing a novel training strategy with full frame masking. Second, we present MotionAura, a text-to-video generation framework that utilizes vector-quantized diffusion models to discretize the latent space and capture complex motion dynamics, producing temporally coherent videos aligned with text prompts. Third, we propose a spectral transformer-based denoising network that processes video data in the frequency domain using the Fourier Transform. This method effectively captures global context and long-range dependencies for high-quality video generation and denoising. Lastly, we introduce a downstream task of Sketch Guided Video Inpainting. This task leverages Low-Rank Adaptation (LoRA) for parameter-efficient fine-tuning. Our models achieve SOTA performance on a range of benchmarks. Our work offers robust frameworks for spatiotemporal modeling and user-driven video content manipulation.

Inverse dynamics (ID), which aims at reproducing the driven torques from human kinematic observations, has been a critical tool for gait analysis. However, it is hindered from wider application to general motion due to its limited scalability. Conventional optimization-based ID requires expensive laboratory setups, restricting its availability. To alleviate this problem, we propose to exploit the recently progressive human motion imitation algorithms to learn human inverse dynamics in a data-driven manner. The key insight is that the human ID knowledge is implicitly possessed by motion imitators, though not directly applicable. In light of this, we devise an efficient data collection pipeline with state-of-the-art motion imitation algorithms and physics simulators, resulting in a large-scale human inverse dynamics benchmark as Imitated Dynamics (ImDy). ImDy contains over 150 hours of motion with joint torque and full-body ground reaction force data. With ImDy, we train a data-driven human inverse dynamics solver ImDyS(olver) in a fully supervised manner, which conducts ID and ground reaction force estimation simultaneously. Experiments on ImDy and real-world data demonstrate the impressive competency of ImDyS in human inverse dynamics and ground reaction force estimation. Moreover, the potential of ImDy(-S) as a fundamental motion analysis tool is exhibited with downstream applications. The project page is https://foruck.github.io/ImDy.

Generative masked transformer have demonstrated remarkable success across various content generation tasks, primarily due to their ability to effectively model large-scale dataset distributions with high consistency. However, in the animation domain, large datasets are not always available. Applying generative masked modeling to generate diverse instances from a single MoCap reference may lead to overfitting, a challenge that remains unexplored. In this work, we present MotionDreamer, a localized masked modeling paradigm designed to learn motion internal patterns from a given motion with arbitrary topology and duration. By embedding the given motion into quantized tokens with a novel distribution regularization method, MotionDreamer constructs a robust and informative codebook for local motion patterns. Moreover, a sliding window local attention is introduced in our masked transformer, enabling the generation of natural yet diverse animations that closely resemble the reference motion patterns. As demonstrated through comprehensive experiments, MotionDreamer outperforms the state-of-the-art methods that are typically GAN or Diffusion-based in both faithfulness and diversity. Thanks to the consistency and robustness of quantization-based approach, MotionDreamer can also effectively perform downstream tasks such as temporal motion editing, crowd motion synthesis, and beat-aligned dance generation, all using a single reference motion. Our implementation, learned models and results are to be made publicly available upon paper acceptance.

Tracking dense 3D motion from monocular videos remains challenging, particularly when aiming for pixel-level precision over long sequences. We introduce DELTA, a novel method that efficiently tracks every pixel in 3D space, enabling accurate motion estimation across entire videos. Our approach leverages a joint global-local attention mechanism for reduced-resolution tracking, followed by a transformer-based upsampler to achieve high-resolution predictions. Unlike existing methods, which are limited by computational inefficiency or sparse tracking, DELTA delivers dense 3D tracking at scale, running over 8x faster than previous methods while achieving state-of-the-art accuracy. Furthermore, we explore the impact of depth representation on tracking performance and identify log-depth as the optimal choice. Extensive experiments demonstrate the superiority of DELTA on multiple benchmarks, achieving new state-of-the-art results in both 2D and 3D dense tracking tasks. Our method provides a robust solution for applications requiring fine-grained, long-term motion tracking in 3D space.

Gaussian Splatting and its dynamic extensions are effective for reconstructing 3D scenes from 2D images when there is significant camera movement to facilitate motion parallax and when scene objects remain relatively static. However, in many real-world scenarios, these conditions are not met. As a consequence, data-driven semantic and geometric priors have been favored as regularizers, despite their bias toward training data and their neglect of broader movement dynamics.Departing from this practice, we propose a novel analytical approach that adapts the classical Lucas-Kanade method to dynamic Gaussian splatting. By leveraging the intrinsic properties of the forward warp field network, we derive an analytical velocity field that, through time integration, facilitates accurate scene flow computation. This enables the precise enforcement of motion constraints on warp fields, thus constraining both 2D motion and 3D positions of the Gaussians. Our method excels in reconstructing highly dynamic scenes with minimal camera movement, as demonstrated through experiments on both synthetic and real-world scenes.

Selective state space models (SSMs), such as Mamba, highly excel at capturing long-range dependencies in 1D sequential data, while their applications to 2D vision tasks still face challenges. Current visual SSMs often convert images into 1D sequences and employ various scanning patterns to incorporate local spatial dependencies. However, these methods are limited in effectively capturing the complex image spatial structures and the increased computational cost caused by the lengthened scanning paths. To address these limitations, we propose Spatial-Mamba, a novel approach that establishes neighborhood connectivity directly in the state space. Instead of relying solely on sequential state transitions, we introduce a structure-aware state fusion equation, which leverages dilated convolutions to capture image spatial structural dependencies, significantly enhancing the flow of visual contextual information. Spatial-Mamba proceeds in three stages: initial state computation in a unidirectional scan, spatial context acquisition through structure-aware state fusion, and final state computation using the observation equation. Our theoretical analysis shows that Spatial-Mamba unifies the original Mamba and linear attention under the same matrix multiplication framework, providing a deeper understanding of our method. Experimental results demonstrate that Spatial-Mamba, even with a single scan, attains or surpasses the state-of-the-art SSM-based models in image classification, detection and segmentation. Source codes and trained models can be found at \url{ https://github.com/EdwardChasel/Spatial-Mamba }.

Denoising learning of 3D molecules learns molecular representations by imposing noises into the equilibrium conformation and predicting the added noises to recover the equilibrium conformation, which essentially captures the information of molecular force fields. Due to the specificity of Potential Energy Surfaces, the probabilities of physically reasonable noises for each atom in different molecules are different. However, existing methods apply the shared heuristic hand-crafted noise sampling strategy to all molecules, resulting in inaccurate force field learning. In this paper, we propose a novel 3D molecular pre-training method, namely DenoiseVAE, which employs a Noise Generator to acquire atom-specific noise distributions for different molecules. It utilizes the stochastic reparameterization technique to sample noisy conformations from the generated distributions, which are inputted into a Denoising Module for denoising. The Noise Generator and the Denoising Module are jointly learned in a manner conforming with the paradigm of Variational Auto Encoder. Consequently, the sampled noisy conformations can be more diverse, adaptive, and informative, and thus DenoiseVAE can learn representations that better reveal the molecular force fields. Extensive experiments show that DenoiseVAE outperforms the current state-of-the-art methods on various molecular property prediction tasks, demonstrating the effectiveness of it.

Illumination degradation image restoration (IDIR) techniques aim to improve the visibility of degraded images and mitigate the adverse effects of deteriorated illumination. Among these algorithms, diffusion-based models (DM) have shown promising performance but are often burdened by heavy computational demands and pixel misalignment issues when predicting the image-level distribution. To tackle these problems, we propose to leverage DM within a compact latent space to generate concise guidance priors and introduce a novel solution called Reti-Diff for the IDIR task. Specifically, Reti-Diff comprises two significant components: the Retinex-based latent DM (RLDM) and the Retinex-guided transformer (RGformer). RLDM is designed to acquire Retinex knowledge, extracting reflectance and illumination priors to facilitate detailed reconstruction and illumination correction. RGformer subsequently utilizes these compact priors to guide the decomposition of image features into their respective reflectance and illumination components. Following this, RGformer further enhances and consolidates these decomposed features, resulting in the production of refined images with consistent content and robustness to handle complex degradation scenarios. Extensive experiments demonstrate that Reti-Diff outperforms existing methods on three IDIR tasks, as well as downstream applications.

The fusion of Large Language Models (LLMs) with vision models is pioneering new possibilities in user-interactive vision-language tasks. A notable application is reasoning segmentation, where models generate pixel-level segmentation masks by comprehending implicit meanings in human instructions. However, seamless human-AI interaction demands more than just object-level recognition; it requires understanding both objects and the functions of their detailed parts, particularly in multi-target scenarios. For example, when instructing a robot to \textit{“turn on the TV"}, there could be various ways to accomplish this command. Recognizing multiple objects capable of turning on the TV, such as the TV itself or a remote control (multi-target), provides more flexible options and aids in finding the optimized scenario. Furthermore, understanding specific parts of these objects, like the TV's button or the remote's button (part-level), is important for completing the action. Unfortunately, current reasoning segmentation datasets predominantly focus on a single target object-level reasoning, which limits the detailed recognition of an object's parts in multi-target contexts. To address this gap, we construct a large-scale dataset called Multi-target and Multi-granularity Reasoning (MMR). MMR comprises 194K complex and implicit instructions that consider multi-target, object-level, and part-level aspects, based on pre-existing image-mask sets. This dataset supports diverse and context-aware interactions by hierarchically providing object and part information. Moreover, we propose a straightforward yet effective framework for multi-target, object-level, and part-level reasoning segmentation. Experimental results on MMR show that the proposed method can reason effectively in multi-target and multi-granularity scenarios, while the existing reasoning segmentation model still has room for improvement. The dataset is available at \url{https://github.com/jdg900/MMR}.

Multimodal Large Language Models (MLLMs) have demonstrated impressive performance in short video understanding. However, understanding long-form videos still remains challenging for MLLMs. This paper proposes TimeSuite, a collection of new designs to adapt the existing short-form video MLLMs for long video understanding, including a simple yet efficient framework to process long video sequence, a high-quality video dataset for grounded tuning of MLLMs, and a carefully-designed instruction tuning task to explicitly incorporate the grounding supervision in the traditional QA format. Specifically, based on VideoChat, we propose our long-video MLLM, coined as VideoChat-T, by implementing a token shuffling to compress long video tokens and introducing Temporal Adaptive Position Encoding (TAPE) to enhance the temporal awareness of visual representation. Meanwhile, we introduce the TimePro, a comprehensive grounding-centric instruction tuning dataset composed of 9 tasks and 349k high-quality grounded annotations. Notably, we design a new instruction tuning task type, called Temporal Grounded Caption, to peform detailed video descriptions with the corresponding time stamps prediction. This explicit temporal location prediction will guide MLLM to correctly attend on the visual content when generating description, and thus reduce the hallucination risk caused by the LLMs. Experimental results demonstrate that our TimeSuite provides a successful solution to enhance the long video understanding capability of short-form MLLM, achieving improvement of 5.6% and 6.8% on the benchmarks of Egoschema and VideoMME, respectively. In addition, VideoChat-T exhibits robust zero-shot temporal grounding capabilities, significantly outperforming the existing state-of-the-art MLLMs. After fine-tuning, it performs on par with the traditional supervised expert models.

Utilizing a large-scale dataset is essential for training high-performance deep learning models, but it also comes with substantial computation and storage costs. To overcome these challenges, dataset distillation has emerged as a promising solution by compressing the large-scale dataset into a smaller synthetic dataset that retains the essential information needed for training. This paper proposes a novel parameterization framework for dataset distillation, coined Distilling Dataset into Neural Field (DDiF), which leverages the neural field to store the necessary information of the large-scale dataset. Due to the unique nature of the neural field, which takes coordinates as input and output quantity, DDiF effectively preserves the information and easily generates various shapes of data. We theoretically confirm that DDiF exhibits greater expressiveness than some previous literature when the utilized budget for a single synthetic instance is the same. Through extensive experiments, we demonstrate that DDiF achieves superior performance on several benchmark datasets, extending beyond the image domain to include video, audio, and 3D voxel. We release the code at \url{https://github.com/aailab-kaist/DDiF}.

Transformers have revolutionized computer vision and natural language processing, but their high computational complexity limits their application in high-resolution image processing and long-context analysis. This paper introduces Vision-RWKV (VRWKV), a model that builds upon the RWKV architecture from the NLP field with key modifications tailored specifically for vision tasks. Similar to the Vision Transformer (ViT), our model demonstrates robust global processing capabilities, efficiently handles sparse inputs like masked images, and can scale up to accommodate both large-scale parameters and extensive datasets. Its distinctive advantage is its reduced spatial aggregation complexity, enabling seamless processing of high-resolution images without the need for window operations. Our evaluations demonstrate that VRWKV surpasses ViT's performance in image classification and has significantly faster speeds and lower memory usage processing high-resolution inputs. In dense prediction tasks, it outperforms window-based models, maintaining comparable speeds. These results highlight VRWKV's potential as a more efficient alternative for visual perception tasks. Code and models are available at~\url{https://github.com/OpenGVLab/Vision-RWKV}.

Multimodal Language Language Models (MLLMs) demonstrate the emerging abilities of "world models"---interpreting and reasoning about complex real-world dynamics. To assess these abilities, we posit videos are the ideal medium, as they encapsulate rich representations of real-world dynamics and causalities. To this end, we introduce MMWorld, a new benchmark for multi-discipline, multi-faceted multimodal video understanding. MMWorld distinguishes itself from previous video understanding benchmarks with two unique advantages: (1) multi-discipline, covering various disciplines that often require domain expertise for comprehensive understanding; (2) multi-faceted reasoning, including explanation, counterfactual thinking, future prediction, etc. MMWorld consists of a human-annotated dataset to evaluate MLLMs with questions about the whole videos and a synthetic dataset to analyze MLLMs within a single modality of perception. Together, MMWorld encompasses 1,910 videos across seven broad disciplines and 69 subdisciplines, complete with 6,627 question-answer pairs and associated captions. The evaluation includes 4 proprietary and 11 open-source MLLMs, which struggle on MMWorld (e.g., GPT-4o performs the best with only 62.5% accuracy), showing large room for improvement. Further ablation studies reveal other interesting findings such as models' different skill sets from humans. We hope MMWorld can serve as an essential step towards world model evaluation in videos.

Diffusion-based image generators are becoming unique methods for illumination harmonization and editing. The current bottleneck in scaling up the training of diffusion-based illumination editing models is mainly in the difficulty of preserving the underlying image details and maintaining intrinsic properties, such as albedos, unchanged. Without appropriate constraints, directly training the latest large image models with complex, varied, or in-the-wild data is likely to produce a structure-guided random image generator, rather than achieving the intended goal of precise illumination manipulation. We propose Imposing Consistent Light (IC-Light) transport during training, rooted in the physical principle that the linear blending of an object's appearances under different illumination conditions is consistent with its appearance under mixed illumination. This consistency allows for stable and scalable illumination learning, uniform handling of various data sources, and facilitates a physically grounded model behavior that modifies only the illumination of images while keeping other intrinsic properties unchanged. Based on this method, we can scale up the training of diffusion-based illumination editing models to large data quantities (> 10 million), across all available data types (real light stages, rendered samples, in-the-wild synthetic augmentations, etc), and using strong backbones (SDXL, Flux, etc). We also demonstrate that this approach reduces uncertainties and mitigates artifacts such as mismatched materials or altered albedos.

Magnetic Resonance Imaging (MRI), including diffusion MRI (dMRI), serves as a ``microscope'' for anatomical structures and routinely mitigates the influence of low signal-to-noise ratio scans by compromising temporal or spatial resolution. However, these compromises fail to meet clinical demands for both efficiency and precision. Consequently, denoising is a vital preprocessing step, particularly for dMRI, where clean data is unavailable. In this paper, we introduce Di-Fusion, a fully self-supervised denoising method that leverages the latter diffusion steps and an adaptive sampling process. Unlike previous approaches, our single-stage framework achieves efficient and stable training without extra noise model training and offers adaptive and controllable results in the sampling process. Our thorough experiments on real and simulated data demonstrate that Di-Fusion achieves state-of-the-art performance in microstructure modeling, tractography tracking, and other downstream tasks. Code is available at https://github.com/FouierL/Di-Fusion.

Recently, 3D Gaussian Splatting (3DGS) has emerged as a significant advancement in 3D scene reconstruction, attracting considerable attention due to its ability to recover high-fidelity details while maintaining low complexity. Despite the promising results achieved by 3DGS, its rendering performance is constrained by its dependence on costly non-commutative alpha-blending operations. These operations mandate complex view dependent sorting operations that introduce computational overhead, especially on the resource-constrained platforms such as mobile phones. In this paper, we propose Weighted Sum Rendering, which approximates alpha blending with weighted sums, thereby removing the need for sorting. This simplifies implementation, delivers superior performance, and eliminates the ``popping'' artifacts caused by sorting. Experimental results show that optimizing a generalized Gaussian splatting formulation to the new differentiable rendering yields competitive image quality. The method was implemented and tested in a mobile device GPU, achieving on average $1.23\times$ faster rendering.

In this work, we focus on Weakly Supervised Spatio-Temporal Video Grounding (WSTVG). It is a multimodal task aimed at localizing specific subjects spatio-temporally based on textual queries without bounding box supervision. Motivated by recent advancements in multi-modal foundation models for grounding tasks, we first explore the potential of state-of-the-art object detection models for WSTVG. Despite their robust zero-shot capabilities, our adaptation reveals significant limitations, including inconsistent temporal predictions, inadequate understanding of complex queries, and challenges in adapting to difficult scenarios. We propose CoSPaL (Contextual Self-Paced Learning), a novel approach which is designed to overcome these limitations. CoSPaL integrates three core components: (1) Tubelet Phrase Grounding (TPG), which introduces spatio-temporal prediction by linking textual queries to tubelets; (2) Contextual Referral Grounding (CRG), which improves comprehension of complex queries by extracting contextual information to refine object identification over time; and (3) Self-Paced Scene Understanding (SPS), a training paradigm that progressively increases task difficulty, enabling the model to adapt to complex scenarios by transitioning from coarse to fine-grained understanding.

Numerous biological and physical processes can be modeled as systems of interacting entities evolving continuously over time, e.g. the dynamics of communicating cells or physical particles. Learning the dynamics of such systems is essential for predicting the temporal evolution of populations across novel samples and unseen environments. Flow-based models allow for learning these dynamics at the population level - they model the evolution of the entire distribution of samples. However, current flow-based models are limited to a single initial population and a set of predefined conditions which describe different dynamics. We argue that multiple processes in natural sciences have to be represented as vector fields on the Wasserstein manifold of probability densities. That is, the change of the population at any moment in time depends on the population itself due to the interactions between samples. In particular, this is crucial for personalized medicine where the development of diseases and their respective treatment response depend on the microenvironment of cells specific to each patient. We propose Meta Flow Matching (MFM), a practical approach to integrate along these vector fields on the Wasserstein manifold by amortizing the flow model over the initial populations. Namely, we embed the population of samples using a Graph Neural Network (GNN) and use these embeddings to train a Flow Matching model. This gives MFM the ability to generalize over the initial distributions, unlike previously proposed methods. We demonstrate the ability of MFM to improve the prediction of individual treatment responses on a large-scale multi-patient single-cell drug screen dataset.

Although recent generative image compression methods have demonstrated impressive potential in optimizing the rate-distortion-perception trade-off, they still face the critical challenge of flexible rate adaptation to diverse compression necessities and scenarios. To overcome this challenge, this paper proposes a $\textbf{Control}$lable $\textbf{G}$enerative $\textbf{I}$mage $\textbf{C}$ompression framework, $\textbf{Control-GIC}$, the first capable of fine-grained bitrate adaptation across a broad spectrum while ensuring high-fidelity and generality compression. We base Control-GIC on a VQGAN framework representing an image as a sequence of variable-length codes ($\textit{i.e.}$ VQ-indices), which can be losslessly compressed and exhibits a direct positive correlation with bitrates. Drawing inspiration from the classical coding principle, we correlate the information density of local image patches with their granular representations. Hence, we can flexibly determine a proper allocation of granularity for the patches to achieve dynamic adjustment for VQ-indices, resulting in desirable compression rates. We further develop a probabilistic conditional decoder capable of retrieving historic encoded multi-granularity representations according to transmitted codes, and then reconstruct hierarchical granular features in the formalization of conditional probability, enabling more informative aggregation to improve reconstruction realism. Our experiments show that Control-GIC allows highly flexible and controllable bitrate adaptation where the results demonstrate its superior performance over recent state-of-the-art methods.

Commuting Origin-Destination~(OD) flows are critical inputs for urban planning and transportation, providing crucial information about the population residing in one region and working in another within an interested area. Due to the high cost of data collection, researchers have developed physical and computational models to generate commuting OD flows using readily available urban attributes, such as sociodemographics and points of interest, for cities lacking historical OD flows \textemdash commuting OD flow generation. Existing works developed models based on different techniques and achieved improvement on different datasets with different evaluation metrics, which hinderes establishing a unified standard for comparing model performance. To bridge this gap, we introduce a large-scale dataset containing commuting OD flows for 3,333 areas including a wide range of urban environments around the United States. Based on that, we benchmark widely used models for commuting OD flow generation. We surprisingly find that the network-based generative models achieve the optimal performance in terms of both precision and generalization ability, which may inspire new research directions of graph generative modeling in this field. The dataset and benchmark are available at https://anonymous.4open.science/r/CommutingODGen-Dataset-0D4C/.

We introduce NeCo: Patch Neighbor Consistency, a novel self-supervised training loss that enforces patch-level nearest neighbor consistency across a student and teacher model. Compared to contrastive approaches that only yield binary learning signals, i.e. "attract" and "repel", this approach benefits from the more fine-grained learning signal of sorting spatially dense features relative to reference patches. Our method leverages differentiable sorting applied on top of pretrained representations, such as DINOv2-registers to bootstrap the learning signal and further improve upon them. This dense post-pretraining leads to superior performance across various models and datasets, despite requiring only 19 hours on a single GPU. This method generates high-quality dense feature encoders and establishes several new state-of-the-art results such as +2.3 % and +4.2% for non-parametric in-context semantic segmentation on ADE20k and Pascal VOC, +1.6% and +4.8% for linear segmentation evaluations on COCO-Things and -Stuff and improvements in the 3D understanding of multi-view consistency on SPair-71k, by more than 1.5%.

Procedural materials, represented as functional node graphs, are ubiquitous in computer graphics for photorealistic material appearance design. They allow users to perform intuitive and precise editing to achieve desired visual appearances. However, creating a procedural material given an input image requires professional knowledge and significant effort. In this work, we leverage the ability to convert procedural materials into standard Python programs and fine-tune a large pre-trained vision-language model (VLM) to generate such programs from input images. To enable effective fine-tuning, we also contribute an open-source procedural material dataset and propose to perform program-level augmentation by prompting another pre-trained large language model (LLM). Through extensive evaluation, we show that our method outperforms previous methods on both synthetic and real-world examples.

Despite over a decade of legislative efforts to address modern slavery in the supply chains of large corporations, the effectiveness of government oversight remains hampered by the challenge of scrutinizing thousands of statements annually. While Large Language Models (LLMs) can be considered a well established solution for the automatic analysis and summarization of documents, recognizing concrete modern slavery countermeasures taken by companies and differentiating those from vague claims remains a challenging task. To help evaluate and fine-tune LLMs for the assessment of corporate statements, we introduce a dataset composed of 5,731 modern slavery statements taken from the Australian Modern Slavery Register and annotated at the sentence level. This paper details the construction steps for the dataset that include the careful design of annotation specifications, the selection and preprocessing of statements, and the creation of high-quality annotation subsets for effective model evaluations. To demonstrate our dataset's utility, we propose a machine learning methodology for the detection of sentences relevant to mandatory reporting requirements set by the Australian Modern Slavery Act. We then follow this methodology to benchmark modern language models under zero-shot and supervised learning settings.

Investigating linear RNNs such as Mamba, can be challenging because they are currently not efficiently expressible in PyTorch. We propose the abstraction of linear recurrences to gain intuition for the computational structure of these emerging deep learning architectures. After deriving their parallel algorithm, we gradually build towards a simple template CUDA extension for PyTorch. We hope that making linear recurrences accessible to a wider audience inspires further research on linear-time sequence mixing.

Generative Flow Networks (GFlowNets) are a novel class of generative models designed to sample from unnormalized distributions and have found applications in various important tasks, attracting great research interest in their training algorithms. In general, GFlowNets are trained by fitting the forward flow to the backward flow on sampled training objects. Prior work focused on the choice of training objects, parameterizations, sampling and resampling strategies, and backward policies, aiming to enhance credit assignment, exploration, or exploitation of the training process. However, the choice of regression loss, which can highly influence the exploration and exploitation behavior of the under-training policy, has been overlooked. Due to the lack of theoretical understanding for choosing an appropriate regression loss, most existing algorithms train the flow network by minimizing the squared error of the forward and backward flows in log-space, i.e., using the quadratic regression loss. In this work, we rigorously prove that distinct regression losses correspond to specific divergence measures, enabling us to design and analyze regression losses according to the desired properties of the corresponding divergence measures. Specifically, we examine two key properties: zero-forcing and zero-avoiding, where the former promotes exploitation and higher rewards, and the latter encourages exploration and enhances diversity. Based on our theoretical framework, we propose three novel regression losses, namely, Shifted-Cosh, Linex(1/2), and Linex(1). We evaluate them across three benchmarks: hyper-grid, bit-sequence generation, and molecule generation. Our proposed losses are compatible with most existing training algorithms, and significantly improve the performances of the algorithms concerning convergence speed, sample diversity, and robustness.

The goal of the AlgoPerf: Training Algorithms competition is to evaluate practical speed-ups in neural network training achieved solely by improving the underlying training algorithms. In the external tuning ruleset, submissions must provide workload-agnostic hyperparameter search spaces, while in the self-tuning ruleset they must be completely hyperparameter-free. In both rulesets, submissions are compared on time-to-result across multiple deep learning workloads, training on fixed hardware. This paper presents the inaugural AlgoPerf competition's results, which drew 18 diverse submissions from 10 teams. Our investigation reveals several key findings: (1) The winning submission in the external tuning ruleset, using Distributed Shampoo, demonstrates the effectiveness of non-diagonal preconditioning over popular methods like Adam, even when compared on wall-clock runtime. (2) The winning submission in the self-tuning ruleset, based on the Schedule Free AdamW algorithm, demonstrates a new level of effectiveness for completely hyperparameter-free training algorithms. (3) The top-scoring submissions were surprisingly robust to workload changes. We also discuss the engineering challenges encountered in ensuring a fair comparison between different training algorithms. These results highlight both the significant progress so far, and the considerable room for further improvements.

Visual instruction datasets from various distributors are released at different times and often contain a significant number of semantically redundant text-image pairs, depending on their task compositions (i.e., skills) or reference sources. This redundancy greatly limits the efficient deployment of continually adaptable multimodal large language models, hindering their ability to refine existing skills and acquire new competencies over time. To address this, we reframe the problem of lifelong Instruction Tuning (LiIT) via data selection, where the model automatically selects beneficial samples to learn from earlier and new datasets based on the current state of acquired knowledge in the model. Based on empirical analyses that show that selecting the best data subset using a static importance measure is often ineffective for multi-task datasets with evolving distributions, we propose Adapt-$\infty$, a new multi-way and adaptive data selection approach that dynamically balances sample efficiency and effectiveness during LiIT. We first construct pseudo-skill clusters by grouping gradient-based sample vectors. Next, we select the best-performing data selector for each skill cluster from a pool of selector experts, including our newly proposed scoring function, Image Grounding score. This data selector samples a subset of the most important samples from each skill cluster for training. To prevent the continuous increase in the size of the dataset pool during LIT, which would result in excessive computation, we further introduce a cluster-wise permanent data pruning strategy to remove the most semantically redundant samples from each cluster, keeping computational requirements manageable. We validate the effectiveness and efficiency of Adapt-$\infty$ over a sequence of various multimodal instruction tuning datasets with various tasks, including (Knowledge) VQA, multilingual, grounding, reasoning, language-only, and multi-image comprehension tasks. Training with samples selected by Adapt-$\infty$ alleviates catastrophic forgetting, especially for rare tasks, and promotes forward transfer across the continuum using only a fraction of the original datasets.

Do Large Vision Models (LVMs) extract medically and semantically relevant features similar to those identified by human experts? Currently, only biased, qualitative approaches with limited, small-scale expert evaluations are available to answer this question. In this study, we propose the Boltzmann Semantic Score (BSS), a novel method inspired by state space modeling, to evaluate the encoding space of LVMs from medical images using the encoding space of Large Language Models (LLMs) from medical reports. Through extensive experimentation on 32 datasets from The Cancer Genome Atlas collection using five state-of-the-art LLMs, we first establish a baseline of LLMs' performance in digital pathology and show that LLMs' encoding can be linked to patient outcomes. Then, we compared seven LVMs with BSS and showed that LVMs suffer from poor semantic capability when compared with encoded expert knowledge from pathology reports.We also found statistically significant correlations between BSS (as a measure of structural similarity) and performance in two downstream tasks: information retrieval and survival prediction tasks. Our study also investigates the consensus among LLMs in evaluating LVMs using BSS, indicating that LLMs generally reach substantial consensus in rating LVMs, with some variation dependant on the cancer type. We believe the BSS metric proposed here holds significant potential for application in other domains with similar contexts. Data and code can be found in \footnotesize \url{ https://github.com/AIMLab-UBC/Boltzmann}

Mamba is an efficient sequence model that rivals Transformers and demonstrates significant potential as a foundational architecture for various tasks. Quantization is commonly used in neural networks to reduce model size and computational latency. However, applying quantization to Mamba remains underexplored, and existing quantization methods, which have been effective for CNN and Transformer models, appear inadequate for Mamba models (e.g., Quarot suffers a 21% accuracy drop on Vim-T$\dagger$ even under W8A8). We have pioneered the exploration of this issue and identified several key challenges. First, significant outliers arepresent in gate projections, output projections, and matrix multiplications. Second, Mamba’s unique parallel scan further amplifies these outliers, leading to uneven and heavy-tailed data distributions. Third, even with the application of the Hadamard transform, the variance across channels in weights and activations still remains inconsistent. To these ends, we propose MambaQuant, a post-training quantization (PTQ) framework consisting of: 1) Karhunen-Lo`eve Transformation (KLT) enhanced rotation, rendering the rotation matrix adaptable to diverse channel distributions. 2) Smooth-Fused rotation, which equalizes channel variances and can merge additional parameters into model weights. Experiments show that MambaQuant can quantize both weights and activations into 8-bit with less than 1% accuracy loss for Mamba-based vision and language tasks. To our knowledge, MambaQuant is the first comprehensive PTQ design for the Mamba family, paving the way for further advancements in its application.

While Transformers and other sequence-parallelizable neural network architectures seem like the current state of the art in sequence modeling, they specifically lack state-tracking capabilities. These are important for time-series tasks and logical reasoning. Traditional RNNs like LSTMs and GRUs, as well as modern variants like sLSTM do have these capabilities at the cost of strictly sequential processing. While this is often seen as a strong limitation, we show how fast these networks can get with our hardware-optimization FlashRNN in Triton and CUDA, optimizing kernels to the register level on modern GPUs. We extend traditional RNNs with a parallelization variant that processes multiple RNNs of smaller hidden state in parallel, similar to the head-wise processing in Transformers. To enable flexibility on different GPU variants, we introduce a new optimization framework for hardware-internal cache sizes, memory and compute handling. It models the hardware in a setting using polyhedral-like constraints, including the notion of divisibility. This speeds up the solution process in our ConstrINT library for general integer constraint satisfaction problems (integer CSPs).We show that our kernels can achieve 50x speed-ups over a vanilla PyTorch implementation and allow 40x larger hidden sizes compared to our Triton implementation. We have open-sourced our kernels and the optimization library to boost research in the direction of state-tracking enabled RNNs and sequence modeling here: https://github.com/NX-AI/flashrnn

Global Covariance Pooling (GCP) has been demonstrated to improve the performance of Deep Neural Networks (DNNs) by exploiting second-order statistics of high-level representations. GCP typically performs classification of the covariance matrices by applying matrix function normalization, such as matrix logarithm or power, followed by a Euclidean classifier. However, covariance matrices inherently lie in a Riemannian manifold, known as the Symmetric Positive Definite (SPD) manifold. The current literature does not provide a satisfactory explanation of why Euclidean classifiers can be applied directly to Riemannian features after the normalization of the matrix power. To mitigate this gap, this paper provides a comprehensive and unified understanding of the matrix logarithm and power from a Riemannian geometry perspective. The underlying mechanism of matrix functions in GCP is interpreted from two perspectives: one based on tangent classifiers (Euclidean classifiers on the tangent space) and the other based on Riemannian classifiers. Via theoretical analysis and empirical validation through extensive experiments on fine-grained and large-scale visual classification datasets, we conclude that the working mechanism of the matrix functions should be attributed to the Riemannian classifiers they implicitly respect. The code is available at https://github.com/GitZH-Chen/RiemGCP.git.

Post-training quantization (PTQ) has emerged as a widely adopted technique for compressing and accelerating Large Language Models (LLMs).The major challenge in LLM quantization is that uneven and heavy-tailed data distributions can expand the quantization range, thereby reducing bit precision for most values.Recent methods attempt to eliminate outliers and balance inter-channel differences by employing linear transformations; however, they remain heuristic and are often overlook optimizing the data distribution across the entire quantization space.In this paper, we introduce Quantization Space Utilization Rate (QSUR), a novel metric that effectively assesses the quantizability of transformed data by measuring the space utilization of the data in the quantization space. We complement QSUR with mathematical derivations that examine the effects and limitations of various transformations, guiding our development of Orthogonal and Scaling Transformation-based Quantization (OSTQuant). OSTQuant employs a learnable equivalent transformation, consisting of an orthogonal transformation and a scaling transformation, to optimize the distributions of weights and activations across the entire quantization space. Futhermore, we propose the KL-Top loss function, designed to mitigate noise during optimization while retaining richer semantic information within the limited calibration data imposed by PTQ.OSTQuant outperforms existing work on various LLMs and benchmarks. In the W4-only setting, it retains 99.5\% of the floating-point accuracy. In the more challenging W4A4KV4 configuration, OSTQuant reduces the performance gap by 32\% on the LLaMA-3-8B model compared to state-of-the-art methods. Code will be available.

Vision language models (VLMs), such as GPT-4o, have rapidly evolved, demonstrating impressive capabilities across diverse tasks. However, much of the progress in this field has been driven by engineering efforts, with a limited understanding of how these models work. The lack of scientific insight poses challenges to further enhancing their robustness, generalization, and interpretability, especially in high-stakes settings. In this work, we systematically review the use of mechanistic interpretability methods to foster a more scientific and transparent understanding of VLMs. Specifically, we examine five prominent techniques: probing, activation patching, logit lens, sparse autoencoders, and automated explanation. We summarize the key insights these methods provide into how VLMs process information and make decisions. We also discuss critical challenges and limitations that must be addressed to further advance the field.

We present Polynomial Attention Drop-in Replacement (PADRe), a novel and unifying framework designed to replace the conventional self-attention mechanism in transformer models. Notably, several recent alternative attention mechanisms, including Hyena, Mamba, SimA, Conv2Former, and Castling-ViT, can be viewed as specific instances of our PADRe framework. PADRe leverages polynomial functions and draws upon established results from approximation theory, enhancing computational efficiency without compromising accuracy. PADRe's key components include multiplicative nonlinearities, which we implement using straightforward, hardware-friendly operations such as Hadamard products, incurring only linear computational and memory costs. PADRe further avoids the need for using complex functions such as Softmax, yet it maintains comparable or superior accuracy compared to traditional self-attention. We assess the effectiveness of PADRe as a drop-in replacement for self-attention across diverse computer vision tasks. These tasks include image classification, image-based 2D object detection, and 3D point cloud object detection. Empirical results demonstrate that PADRe runs significantly faster than the conventional self-attention (11x~43x faster on server GPU and mobile NPU) while maintaining similar accuracy when substituting self-attention in the transformer models.

Transformers have exhibited exceptional capabilities in sequence modelling tasks, leveraging self-attention and in-context learning. Critical to this success are induction heads, attention circuits that enable copying tokens based on their previous occurrences. In this work, we introduce a novel synthetic framework designed to enable the theoretical analysis of transformers’ ability to dynamically handle causal structures. Existing works rely on Markov Chains to study the formation of induction heads, revealing how transformers capture causal dependencies and learn transition probabilities in-context. However, they rely on a fixed causal structure that fails to capture the complexity of natural languages, where the relationship between tokens dynamically changes with context. To this end, our framework varies the causal structure through interleaved Markov chains with different lags while keeping the transition probabilities fixed. This setting unveils the formation of Selective Induction Heads, a new circuit that endows transformers with the ability to select the correct causal structure in-context. We empirically demonstrate that attention-only transformers learn this mechanism to predict the next token by identifying the correct lag and copying the corresponding token from the past. We provide a detailed construction of a 3-layer transformer to implement the selective induction head, and a theoretical analysis proving that this mechanism asymptotically converges to the maximum likelihood solution. Our findings advance the theoretical understanding of how transformers select causal structures, providing new insights into their functioning and interpretability.

The combination of Spiking Neural Networks (SNNs) and Vision Transformers (ViTs) holds potential for achieving both energy efficiency and high performance, particularly suitable for edge vision applications. However, a significant performance gap still exists between SNN-based ViTs and their ANN counterparts. Here, we first analyze why SNN-based ViTs suffer from limited performance and identify a mismatch between the vanilla self-attention mechanism and spatio-temporal spike trains. This mismatch results in degraded spatial relevance and limited temporal interactions. To address these issues, we draw inspiration from biological saccadic attention mechanisms and introduce an innovative Saccadic Spike Self-Attention (SSSA) method. Specifically, in the spatial domain, SSSA employs a novel spike distribution-based method to effectively assess the relevance between Query and Key pairs in SNN-based ViTs. Temporally, SSSA employs a saccadic interaction module that dynamically focuses on selected visual areas at each timestep and significantly enhances whole scene understanding through temporal interactions.Building on the SSSA mechanism, we develop a SNN-based Vision Transformer (SNN-ViT). Extensive experiments across various visual tasks demonstrate that SNN-ViT achieves state-of-the-art performance with linear computational complexity. The effectiveness and efficiency of the SNN-ViT highlight its potential for power-critical edge vision applications.

We propose a new adversarial training framework -- generative adversarial ranking networks (GARNet) to learn from user preferences among a list of samples so as to generate data meeting user-specific criteria. Verbosely, GARNet consists of two modules: a ranker and a generator. The generator fools the ranker to raise generated samples to the top; while the ranker learns to rank generated samples at the bottom. Meanwhile, the ranker learns to rank samples regarding the interested property by training with preferences collected on real samples. The adversarial ranking game between the ranker and the generator enables an alignment between the generated data distribution and the user-preferred data distribution with theoretical guarantees and empirical verification. Specifically, we first prove that when training with full preferences on a discrete property, the learned distribution of GARNet rigorously coincides with the distribution specified by the given score vector based on user preferences. The theoretical results are then extended to partial preferences on a discrete property and further generalized to preferences on a continuous property. Meanwhile, numerous experiments show that GARNet can retrieve the distribution of user-desired data based on full/partial preferences in terms of various interested properties (i.e., discrete/continuous property, single/multiple properties). Code is available at https://github.com/EvaFlower/GARNet.

The availability of multiple training algorithms and architectures for generative models requires a selection mechanism to form a single model over a group of well-trained generation models. The selection task is commonly addressed by identifying the model that maximizes an evaluation score based on the diversity and quality of the generated data. However, such a best-model identification approach overlooks the possibility that a mixture of available models can outperform each individual model. In this work, we numerically show that a mixture of generative models on benchmark image datasets can indeed achieve a better evaluation score (based on FID and KID scores), compared to the individual models. This observation motivates the development of efficient algorithms for selecting the optimal mixture of the models. To address this, we formulate a quadratic optimization problem to find an optimal mixture model achieving the maximum of kernel-based evaluation scores including kernel inception distance (KID) and Rényi kernel entropy (RKE). To identify the optimal mixture of the models using the fewest possible sample queries, we view the selection task as a multi-armed bandit (MAB) problem and propose the Mixture Upper Confidence Bound (Mixture-UCB) algorithm that provably converges to the optimal mixture of the involved models. More broadly, the proposed Mixture-UCB can be extended to optimize every convex quadratic function of the mixture weights in a general MAB setting. We prove a regret bound for the Mixture-UCB algorithm and perform several numerical experiments to show the success of Mixture-UCB in finding the optimal mixture of text and image generative models. The project code is available in the Mixture-UCB Github repository.

Generative machine learning models are increasingly being used to design novel proteins. However, their major limitation is the inability to account for protein flexibility, a property crucial for protein function. Learning to engineer flexibility is difficult because the relevant data is scarce, heterogeneous, and costly to obtain using computational and experimental methods. Our contributions are three-fold. First, we perform a comprehensive comparison of methods for evaluating protein flexibility and identify relevant data for learning. Second, we overcome the data scarcity issue by leveraging a pre-trained protein language model. We design and train flexibility predictors utilizing either only sequential or both sequential and structural information on the input. Third, we introduce a method for fine-tuning a protein inverse folding model to make it steerable toward desired flexibility at specified regions. We demonstrate that our method Flexpert enables guidance of inverse folding models toward increased flexibility. This opens up a transformative possibility of engineering protein flexibility.

The rapid advancement of text-to-image (T2I) diffusion models has enabled them to generate unprecedented results from given texts. However, as text inputs become longer, existing encoding methods like CLIP face limitations, and aligning the generated images with long texts becomes challenging. To tackle these issues, we propose LongAlign, which includes a segment-level encoding method for processing long texts and a decomposed preference optimization method for effective alignment training. For segment-level encoding, long texts are divided into multiple segments and processed separately. This method overcomes the maximum input length limits of pretrained encoding models. For preference optimization, we provide decomposed CLIP-based preference models to fine-tune diffusion models. Specifically, to utilize CLIP-based preference models for T2I alignment, we delve into their scoring mechanisms and find that the preference scores can be decomposed into two components: a text-relevant part that measures T2I alignment and a text-irrelevant part that assesses other visual aspects of human preference. Additionally, we find that the text-irrelevant part contributes to a common overfitting problem during fine-tuning. To address this, we propose a reweighting strategy that assigns different weights to these two components, thereby reducing overfitting and enhancing alignment. After fine-tuning $512 \\times 512$ Stable Diffusion (SD) v1.5 for about 20 hours using our method, the fine-tuned SD outperforms stronger foundation models in T2I alignment, such as PixArt-$\\alpha$ and Kandinsky v2.2. The code is available at https://github.com/luping-liu/LongAlign.

Spatiotemporal dynamics models are fundamental for various domains, from heat propagation in materials to oceanic and atmospheric flows. However, currently available neural network-based spatiotemporal modeling approaches fall short when faced with data that is collected randomly over time and space, as is often the case with sensor networks in real-world applications like crowdsourced earthquake detection or pollution monitoring. In response, we developed a new method that can effectively learn spatiotemporal dynamics from such point process observations. Our model integrates techniques from neural differential equations, neural point processes, implicit neural representations and amortized variational inference to model both the dynamics of the system and the probabilistic locations and timings of observations. It outperforms existing methods on challenging spatiotemporal datasets by offering substantial improvements in predictive accuracy and computational efficiency, making it a useful tool for modeling and understanding complex dynamical systems observed under realistic, unconstrained conditions.

Fine-tuning text-to-image diffusion models with human feedback is an effective method for aligning model behavior with human intentions. However, this alignment process often suffers from slow convergence due to the large size and noise present in human feedback datasets. In this work, we propose FiFA, a novel automated data filtering algorithm designed to enhance the fine-tuning of diffusion models using human feedback datasets with direct preference optimization (DPO). Specifically, our approach selects data by solving an optimization problem to maximize three components: preference margin, text quality, and text diversity. The concept of preference margin is used to identify samples that are highly informative in addressing the noisy nature of feedback dataset, which is calculated using a proxy reward model. Additionally, we incorporate text quality, assessed by large language models to prevent harmful contents, and consider text diversity through a k-nearest neighbor entropy estimator to improve generalization. Finally, we integrate all these components into an optimization process, with approximating the solution by assigning importance score to each data pair and selecting the most important ones. As a result, our method efficiently filters data automatically, without the need for manual intervention, and can be applied to any large-scale dataset. Experimental results show that FiFA significantly enhances training stability and achieves better performance, being preferred by humans 17% more, while using less than 0.5% of the full data and thus 1% of the GPU hours compared to utilizing full human feedback datasets.

Large language models (LLMs) excel at a wide range of tasks, but choosing the right model often involves balancing performance and cost. Powerful models offer better results but are expensive, while smaller models are more cost-effective but less capable. To address this trade-off, we introduce a training framework for learning efficient router models that dynamically select between a stronger and weaker LLM during inference. Our framework leverages human preference data and employs data augmentation techniques to enhance performance. Evaluations on public benchmarks show that our approach can reduce costs by over 2 times without sacrificing response quality. Moreover, our routers exhibit strong generalization capabilities, maintaining performance even when routing between LLMs not included in training. This highlights the potential of our framework to deliver cost-effective, high-performance LLM solutions.

Diffusion-based generative models have emerged as powerful tools in the realm of generative modeling. Despite extensive research on denoising across various timesteps and noise levels, a conflict persists regarding the relative difficulties of the denoising tasks. While various studies argue that lower timesteps present more challenging tasks, others contend that higher timesteps are more difficult. To address this conflict, our study undertakes a comprehensive examination of task difficulties, focusing on convergence behavior and changes in relative entropy between consecutive probability distributions across timesteps. Our observational study reveals that denoising at earlier timesteps poses challenges characterized by slower convergence and higher relative entropy, indicating increased task difficulty at these lower timesteps. Building on these observations, we introduce an easy-to-hard learning scheme, drawing from curriculum learning, to enhance the training process of diffusion models. By organizing timesteps or noise levels into clusters and training models with ascending orders of difficulty, we facilitate an order-aware training regime, progressing from easier to harder denoising tasks, thereby deviating from the conventional approach of training diffusion models simultaneously across all timesteps. Our approach leads to improved performance and faster convergence by leveraging benefits of curriculum learning, while maintaining orthogonality with existing improvements in diffusion training techniques. We validate these advantages through comprehensive experiments in image generation tasks, including unconditional, class-conditional, and text-to-image generation.

In this paper, we focus on enhancing a diffusion-based text-to-video (T2V) model during the post-training phase by distilling a highly capable consistency model from a pretrained T2V model. Our proposed method, T2V-Turbo-v2, introduces a significant advancement by integrating various supervision signals, including high-quality training data, reward model feedback, and conditional guidance, into the consistency distillation process. Through comprehensive ablation studies, we highlight the crucial importance of tailoring datasets to specific learning objectives and the effectiveness of learning from diverse reward models for enhancing both the visual quality and text-video alignment. Additionally, we highlight the vast design space of conditional guidance strategies, which centers on designing an effective energy function to augment the teacher ODE solver. We demonstrate the potential of this approach by extracting motion guidance from the training datasets and incorporating it into the ODE solver, showcasing its effectiveness in improving the motion quality of the generated videos with the improved motion-related metrics from VBench and T2V-CompBench. Empirically, our T2V-Turbo-v2 establishes a new state-of-the-art result on VBench, with a Total score of 85.13, surpassing proprietary systems such as Gen-3 and Kling.

Aggregating data from multiple sources can be formalized as an *Optimal Transport* (OT) barycenter problem, which seeks to compute the average of probability distributions with respect to OT discrepancies. However, in real-world scenarios, the presence of outliers and noise in the data measures can significantly hinder the performance of traditional statistical methods for estimating OT barycenters. To address this issue, we propose a novel scalable approach for estimating the *robust* continuous barycenter, leveraging the dual formulation of the *(semi-)unbalanced* OT problem. To the best of our knowledge, this paper is the first attempt to develop an algorithm for robust barycenters under the continuous distribution setup. Our method is framed as a $\min$-$\max$ optimization problem and is adaptable to *general* cost functions. We rigorously establish the theoretical underpinnings of the proposed method and demonstrate its robustness to outliers and class imbalance through a number of illustrative experiments. Our source code is publicly available at https://github.com/milenagazdieva/U-NOTBarycenters.

Given an unconditional generative model and a predictor for a target property (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. As a highly efficient technique for steering generative models toward flexible outcomes, training-free guidance has gained increasing attention in diffusion models. However, existing methods only handle data in continuous spaces, while many scientific applications involve both continuous and discrete data (referred to as multimodality). Another emerging trend is the growing use of the simple and general flow matching framework in building generative foundation models, where guided generation remains under-explored. To address this, we introduce TFG-Flow, a novel training-free guidance method for multimodal generative flow. TFG-Flow addresses the curse-of-dimensionality while maintaining the property of unbiased sampling in guiding discrete variables. We validate TFG-Flow on four molecular design tasks and show that TFG-Flow has great potential in drug design by generating molecules with desired properties.

Retrieving gene functional networks from knowledge databases presents a challenge due to the mismatch between disease networks and subtype-specific variations. Current solutions, including statistical and deep learning methods, often fail to effectively integrate gene interaction knowledge from databases or explicitly learn subtype-specific interactions. To address this mismatch, we propose GeSubNet, which learns a unified representation capable of predicting gene interactions while distinguishing between different disease subtypes. Graphs generated by such representations can be considered subtype-specific networks. GeSubNet is a multi-step representation learning framework with three modules: First, a deep generative model learns distinct disease subtypes from patient gene expression profiles. Second, a graph neural network captures representations of prior gene networks from knowledge databases, ensuring accurate physical gene interactions. Finally, we integrate these two representations using an inference loss that leverages graph generation capabilities, conditioned on the patient separation loss, to refine subtype-specific information in the learned representation. GeSubNet consistently outperforms traditional methods, with average improvements of 30.6%, 21.0%, 20.1%, and 56.6% across four graph evaluation metrics, averaged over four cancer datasets. Particularly, we conduct a biological simulation experiment to assess how the behavior of selected genes from over 11,000 candidates affects subtypes or patient distributions. The results show that the generated network has the potential to identify subtype-specific genes with an 83% likelihood of impacting patient distribution shifts.

In this paper, we investigate the latent geometry of generative diffusion models under the manifold hypothesis. For this purpose, we analyze the spectrum of eigenvalues (and singular values) of the Jacobian of the score function, whose discontinuities (gaps) reveal the presence and dimensionality of distinct sub-manifolds. Using a statistical physics approach, we derive the spectral distributions and formulas for the spectral gaps under several distributional assumptions, and we compare these theoretical predictions with the spectra estimated from trained networks. Our analysis reveals the existence of three distinct qualitative phases during the generative process: a trivial phase; a manifold coverage phase where the diffusion process fits the distribution internal to the manifold; a consolidation phase where the score becomes orthogonal to the manifold and all particles are projected on the support of the data. This `division of labor' between different timescales provides an elegant explanation of why generative diffusion models are not affected by the manifold overfitting phenomenon that plagues likelihood-based models, since the internal distribution and the manifold geometry are produced at different time points during generation.

The current large auto-regressive models can generate high-quality, high-resolution images, but these models require hundreds or even thousands of steps of next-token prediction during inference, resulting in substantial time consumption. In existing studies, Jacobi decoding, an iterative parallel decoding algorithm, has been used to accelerate the auto-regressive generation and can be executed without training. However, the Jacobi decoding relies on a deterministic criterion to determine the convergence of iterations. Thus, it works for greedy decoding but is incompatible with sampling-based decoding which is crucial for visual quality and diversity in the current auto-regressive text-to-image generation. In this paper, we propose a training-free probabilistic parallel decoding algorithm, Speculative Jacobi Decoding (SJD), to accelerate auto-regressive text-to-image generation. By introducing a probabilistic convergence criterion, our SJD accelerates the inference of auto-regressive text-to-image generation while maintaining the randomness in sampling-based token decoding and allowing the model to generate diverse images. Specifically, SJD facilitates the model to predict multiple tokens at each step and accepts tokens based on the probabilistic criterion, enabling the model to generate images with fewer steps than the conventional next-token-prediction paradigm. We also investigate the token initialization strategies that leverage the spatial locality of visual data to further improve the acceleration ratio under specific scenarios. We conduct experiments for our proposed SJD on multiple auto-regressive text-to-image generation models, showing the effectiveness of model acceleration without sacrificing the visual quality. The code of our work is available here: https://github.com/tyshiwo1/Accelerating-T2I-AR-with-SJD/.

While continuous diffusion models excel in modeling continuous distributions, their application to categorical data has been less effective. Recent work has shown that ratio-matching through score-entropy within a continuous-time discrete Markov chain (CTMC) framework serves as a competitive alternative to autoregressive models in language modeling.To enhance this framework, we first introduce three new theorems concerning the KL divergence between the data and learned distribution. Our results serve as the discrete counterpart to those established for continuous diffusion models and allow us to derive an improved upper bound of the perplexity. Second, we empirically show that ratio-matching performed by minimizing the denoising cross-entropy between the clean and corrupted data enables models to outperform those utilizing score-entropy with up to 10\% lower perplexity/generative-perplexity, and 15\% faster training steps. To further support our findings, we introduce and evaluate a novel CTMC transition-rate matrix that allows prediction refinement, and derive the analytic expression for its matrix exponential which facilitates the computation of conditional ratios thus enabling efficient training and generation.

Diffusion models and flow matching models have enabled generating diverse and realistic images by learning to transfer noise to data. However, sampling from these models involves iterative denoising over many neural network passes, making generation slow and expensive. Previous approaches for speeding up sampling require complex training regimes, such as multiple training phases, multiple networks, or fragile scheduling. We introduce Shortcut Models, a family of generative models that use a single network and training phase to produce high-quality samples in a single or multiple sampling steps. Shortcut models condition the network not only on the current noise level but also on the desired step size, allowing the model to skip ahead in the generation process. Across a wide range of sampling step budgets, shortcut models consistently produce higher quality samples than previous approaches, such as consistency models and reflow. Compared to distillation, shortcut models reduce complexity to a single network and training phase and additionally allow varying step budgets at inference time.

Generative modeling of discrete data underlies important applications spanning text-based agents like ChatGPT to the design of the very building blocks of life in protein sequences. However, application domains need to exert control over the generated data by steering the generative process—typically via RLHF—to satisfy a specified property, reward, or affinity metric. In this paper, we study the problem of steering Masked Diffusion Models (MDMs), a recent class of discrete diffusion models that offer a compelling alternative to traditional autoregressive models. We introduce Discrete Denoising Posterior Prediction (DDPP), a novel framework that casts the task of steering pretrained MDMs as a problem of probabilistic inference by learning to sample from a target Bayesian posterior. Our DDPP framework leads to a family of three novel objectives that are all simulation-free, and thus scalable while applying to general non-differentiable reward functions. Empirically, we instantiate DDPP by steering MDMs to perform class-conditional pixel-level image modeling, RLHF-based alignment of MDMs using text based rewards, and finetuning protein language models to generate more diverse secondary structures and shorter proteins. We substantiate our designs via wet-lab validation, where we observe transient expression of reward-optimized protein sequences.

Image tokenizers are crucial for visual generative models, \eg, diffusion models (DMs) and autoregressive (AR) models, as they construct the latent representation for modeling. Increasing token length is a common approach to improve image reconstruction quality. However, tokenizers with longer token lengths are not guaranteed to achieve better generation quality. There exists a trade-off between reconstruction and generation quality regarding token length. In this paper, we investigate the impact of token length on both image reconstruction and generation and provide a flexible solution to the tradeoff. We propose \textbf{ImageFolder}, a semantic tokenizer that provides spatially aligned image tokens that can be folded during autoregressive modeling to improve both efficiency and quality. To enhance the representative capability without increasing token length, we leverage dual-branch product quantization to capture different contexts of images. Specifically, semantic regularization is introduced in one branch to encourage compacted semantic information while another branch is designed to capture pixel-level details. Extensive experiments demonstrate the superior quality of image generation and shorter token length with ImageFolder tokenizer.

We tackle the problem of text-driven 3D generation from a geometry alignment perspective. Given a set of text prompts, we aim to generate a collection of objects with semantically corresponding parts aligned across them. Recent methods based on Score Distillation have succeeded in distilling the knowledge from 2D diffusion models to high-quality representations of the 3D objects. These methods handle multiple text queries separately, and therefore the resulting objects have a high variability in object pose and structure. However, in some applications, such as 3D asset design, it may be desirable to obtain a set of objects aligned with each other. In order to achieve the alignment of the corresponding parts of the generated objects, we propose to embed these objects into a common latent space and optimize the continuous transitions between these objects. We enforce two kinds of properties of these transitions: smoothness of the transition and plausibility of the intermediate objects along the transition. We demonstrate that both of these properties are essential for good alignment. We provide several practical scenarios that benefit from alignment between the objects, including 3D editing and object hybridization, and experimentally demonstrate the effectiveness of our method.

Modern metrics for generative learning like Fréchet Inception Distance (FID) and DINOv2-Fréchet Distance (FD-DINOv2) demonstrate impressive performance. However, they suffer from various shortcomings, like a bias towards specific generators and datasets. To address this problem, we propose the Fréchet Wavelet Distance (FWD) as a domain-agnostic metric based on the Wavelet Packet Transform ($\mathcal{W}_p$). FWD provides a sight across a broad spectrum of frequencies in images with a high resolution, preserving both spatial and textural aspects. Specifically, we use $\mathcal{W}_p$ to project generated and real images to the packet coefficient space. We then compute the Fréchet distance with the resultant coefficients to evaluate the quality of a generator. This metric is general-purpose and dataset-domain agnostic, as it does not rely on any pre-trained network, while being more interpretable due to its ability to compute Fréchet distance per packet, enhancing transparency. We conclude with an extensive evaluation of a wide variety of generators across various datasets that the proposed FWD can generalize and improve robustness to domain shifts and various corruptions compared to other metrics.

Investigating noise distributions beyond Gaussian in diffusion generative models remains an open challenge. The Gaussian case has been a large success experimentally and theoretically, admitting a unified stochastic differential equation (SDE) framework, encompassing score-based and denoising formulations. Recent studies have investigated the potential of \emph{heavy-tailed} noise distributions to mitigate mode collapse and effectively manage datasets exhibiting class imbalance, heavy tails, or prominent outliers. Very recently, Yoon et al.\ (NeurIPS 2023), presented the Levy-Ito model (LIM), directly extending the SDE-based framework to a class of heavy-tailed SDEs, where the injected noise followed an $\alpha$-stable distribution -- a rich class of heavy-tailed distributions. Despite its theoretical elegance and performance improvements, LIM relies on highly involved mathematical techniques, which may limit its accessibility and hinder its broader adoption and further development. In this study, we take a step back, and instead of starting from the SDE formulation, we extend the denoising diffusion probabilistic model (DDPM) by directly replacing the Gaussian noise with $\alpha$-stable noise. By using only elementary proof techniques, we show that the proposed approach, \emph{denoising L\'{e}vy probabilistic model} (DLPM) algorithmically boils down to running vanilla DDPM with minor modifications, hence allowing the use of existing implementations with minimal changes. Remarkably, as opposed to the Gaussian case, DLPM and LIM yield different training algorithms and different backward processes, leading to distinct sampling algorithms. This fundamental difference translates favorably for the performance of DLPM in various aspects: our experiments show that DLPM achieves better coverage of the tails of the data distribution, better generation of unbalanced datasets, and improved computation times requiring significantly smaller number of backward steps.

While image generation with diffusion models has achieved a great success, generating images of higher resolution than the training size remains a challenging task due to the high computational cost. Current methods typically perform the entire sampling process at full resolution and process all frequency components simultaneously, contradicting with the inherent coarse-to-fine nature of latent diffusion models and wasting computations on processing premature high-frequency details at early diffusion stages. To address this issue, we introduce an efficient $\textbf{Fre}$quency-aware $\textbf{Ca}$scaded $\textbf{S}$ampling framework, $\textbf{FreCaS}$ in short, for higher-resolution image generation. FreCaS decomposes the sampling process into cascaded stages with gradually increased resolutions, progressively expanding frequency bands and refining the corresponding details. We propose an innovative frequency-aware classifier-free guidance (FA-CFG) strategy to assign different guidance strengths for different frequency components, directing the diffusion model to add new details in the expanded frequency domain of each stage. Additionally, we fuse the cross-attention maps of previous and current stages to avoid synthesizing unfaithful layouts. Experiments demonstrate that FreCaS significantly outperforms state-of-the-art methods in image quality and generation speed. In particular, FreCaS is about 2.86$\times$ and 6.07$\times$ faster than ScaleCrafter and DemoFusion in generating a 2048$\times$2048 image using a pretrained SDXL model and achieves an $\text{FID}_b$ improvement of 11.6 and 3.7, respectively. FreCaS can be easily extended to more complex models such as SD3. The source code of FreCaS can be found at https://github.com/xtudbxk/FreCaS.

Learning holistic computational representations in physical, chemical or biological systems requires the ability to process information from different distributions and modalities within the same model. Thus, the demand for multimodal machine learning models has sharply risen for modalities that go beyond vision and language, such as sequences, graphs, time series, or tabular data. While there are many available multimodal fusion and alignment approaches, most of them require end-to-end training, scale quadratically with the number of modalities, cannot handle cases of high modality imbalance in the training set, or are highly topology-specific, making them too restrictive for many biomedical learning tasks. This paper presents Multimodal Lego (MM-Lego), a general-purpose fusion framework to turn any set of encoders into a competitive multimodal model with no or minimal fine-tuning. We achieve this by introducing a wrapper for any unimodal encoder that enforces shape consistency between modality representations. It harmonises these representations by learning features in the frequency domain to enable model merging with little signal interference. We show that MM-Lego 1) can be used as a model merging method which achieves competitive performance with end-to-end fusion models without any fine-tuning, 2) can operate on any unimodal encoder, and 3) is a model fusion method that, with minimal fine-tuning, surpasses all benchmarks in five out of seven datasets.

Neural compression has brought tremendous progress in designing lossy compressors with good rate-distortion (RD) performance at low complexity. Thus far, neural compression design involves transforming the source to a latent vector, which is then rounded to integers and entropy coded. While this approach has been shown to be optimal on a few specific sources, we show that it can be highly sub-optimal on synthetic sources whose intrinsic dimensionality is greater than one. With integer rounding in the latent space, the quantization regions induced by neural transformations, remain square-like and fail to match those of optimal vector quantization. We demonstrate that this phenomenon is due to the choice of scalar quantization in the latent space, and not the transform design. By employing lattice quantization instead, we propose Lattice Transform Coding (LTC) and show that it approximately recovers optimal vector quantization at reasonable complexity. On real-world sources, LTC improves upon standard neural compressors. LTC also provides a framework that can integrate structurally (near) optimal information-theoretic designs into lossy compression; examples include block coding, which yields coding gain over optimal one-shot coding and approaches the asymptotically-achievable rate-distortion function, as well as nested lattice quantization for low complexity fixed-rate coding.

Remarkable progress in text-to-image diffusion models has brought a major concern about potentially generating images on inappropriate or trademarked concepts. Concept erasing has been investigated with the goals of deleting target concepts in diffusion models while preserving other concepts with minimal distortion. To achieve these goals, recent concept erasing methods usually fine-tune the cross-attention layers of diffusion models. In this work, we first show that merely updating the cross-attention layers in diffusion models, which is mathematically equivalent to adding linear modules to weights, may not be able to preserve diverse remaining concepts. Then, we propose a novel framework, dubbed Concept Pinpoint Eraser (CPE), by adding nonlinear Residual Attention Gates (ResAGs) that selectively erase (or cut) target concepts while safeguarding remaining concepts from broad distributions by employing an attention anchoring loss to prevent the forgetting. Moreover, we adversarially train CPE with ResAG and learnable text embeddings in an iterative manner to maximize erasing performance and enhance robustness against adversarial attacks. Extensive experiments on the erasure of celebrities, artistic styles, and explicit contents demonstrated that the proposed CPE outperforms prior arts by keeping diverse remaining concepts while deleting the target concepts with robustness against attack prompts. Code is available at https://github.com/Hyun1A/CPE.

Tabular data generation has recently attracted a growing interest due to its different application scenarios. However, generating time series of tabular data, where each element of the series depends on the others,remains a largely unexplored domain. This gap is probably due to the difficulty of jointly solving different problems, the main of which are the heterogeneity of tabular data (a problem common to non-time-dependent approaches) and the variable length of a time series.In this paper, we propose a Diffusion Transformers (DiTs) based approach for tabular data series generation. Inspired by the recent success of DiTs in image and video generation, we extend this framework to deal with heterogeneous data and variable-length sequences. Using extensive experiments on six datasets, we show that the proposed approach outperforms previous work by a large margin.

Novel diffusion models can synthesize photo-realistic images with integrated high-quality text. Surprisingly, we demonstrate through attention activation patching that only less than $1$\% of diffusion models' parameters, all contained in attention layers, influence the generation of textual content within the images. Building on this observation, we improve textual generation efficiency and performance by targeting cross and joint attention layers of diffusion models. We introduce several applications that benefit from localizing the layers responsible for textual content generation. We first show that a LoRA-based fine-tuning solely of the localized layers enhances, even more, the general text-generation capabilities of large diffusion models while preserving the quality and diversity of the diffusion models' generations. Then, we demonstrate how we can use the localized layers to edit textual content in generated images. Finally, we extend this idea to the practical use case of preventing the generation of toxic text in a cost-free manner. In contrast to prior work, our localization approach is broadly applicable across various diffusion model architectures, including U-Net (e.g., SDXL and DeepFloyd IF) and transformer-based (e.g., Stable Diffusion 3), utilizing diverse text encoders (e.g., from CLIP to the large language models like T5). Project page available at https://t2i-text-loc.github.io/.

Diffusion models for continuous data gained widespread adoption owing to their high quality generation and control mechanisms. However, controllable diffusion on discrete data faces challenges given that continuous guidance methods do not directly apply to discrete diffusion. Here, we provide a straightforward derivation of classifier-free and classifier-based guidance for discrete diffusion, as well as a new class of diffusion models that leverage uniform noise and that are more guidable because they can continuously edit their outputs. We improve the quality of these models with a novel continuous-time variational lower bound that yields state-of-the-art performance, especially in settings involving guidance or fast generation. Empirically, we demonstrate that our guidance mechanisms combined with uniform noise diffusion improve controllable generation relative to autoregressive and diffusion baselines on several discrete data domains, including genomic sequences, small molecule design, and discretized image generation.

We introduce a novel Multi-modal Guided Real-World Face Restoration (MGFR) technique designed to improve the quality of facial image restoration from low-quality inputs. Leveraging a blend of attribute text prompts, high-quality reference images, and identity information, MGFR can mitigate the generation of false facial attributes and identities often associated with generative face restoration methods. By incorporating a dual-control adapter and a two-stage training strategy, our method effectively utilizes multi-modal prior information for targeted restoration tasks. We also present the Reface-HQ dataset, comprising over 21,000 high-resolution facial images across 4800 identities, to address the need for reference face training images. Our approach achieves superior visual quality in restoring facial details under severe degradation and allows for controlled restoration processes, enhancing the accuracy of identity preservation and attribute correction. Including negative quality samples and attribute prompts in the training further refines the model's ability to generate detailed and perceptually accurate images.

We present Layout-Your-3D, a framework that allows controllable and compositional 3D generation from text prompts. Existing text-to-3D methods often struggle to generate assets with plausible object interactions or require tedious optimization processes. To address these challenges, our approach leverages 2D layouts as a blueprint to facilitate precise and plausible control over 3D generation. Starting with a 2D layout provided by a user or generated from a text description, we first create a coarse 3D scene using a carefully designed initialization process based on efficient reconstruction models. To enforce coherent global 3D layouts and enhance the quality of instance appearances, we propose a collision-aware layout optimization process followed by instance-wise refinement. Experimental results demonstrate that Layout-Your-3D yields more reasonable and visually appealing compositional 3D assets while significantly reducing the time required for each prompt. Additionally, Layout-Your-3D can be easily applicable to downstream tasks, such as 3D editing and object insertion.

The popularization of Text-to-Image (T2I) diffusion models enables the generation of high-quality images from text descriptions. However, generating diverse customized images with reference visual attributes remains challenging. This work focuses on personalizing T2I diffusion models at a more abstract concept or category level, adapting commonalities from a set of reference images while creating new instances with sufficient variations. We introduce a solution that allows a pretrained T2I diffusion model to learn a set of soft prompts, enabling the generation of novel images by sampling prompts from the learned distribution. These prompts offer text-guided editing capabilities and additional flexibility in controlling variation and mixing between multiple distributions. We also show the adaptability of the learned prompt distribution to other tasks, such as text-to-3D. Finally we demonstrate effectiveness of our approach through quantitative analysis including automatic evaluation and human assessment.

Diffusion inversion is the problem of taking an image and a text prompt that describes it and finding a noise latent that would generate the exact same image. Most current deterministic inversion techniques operate by approximately solving an implicit equation and may converge slowly or yield poor reconstructed images. We formulate the problem by finding the roots of an implicit equation and devlop a method to solve it efficiently. Our solution is based on Newton-Raphson (NR), a well-known technique in numerical analysis. We show that a vanilla application of NR is computationally infeasible while naively transforming it to a computationally tractable alternative tends to converge to out-of-distribution solutions, resulting in poor reconstruction and editing. We therefore derive an efficient guided formulation that fastly converges and provides high-quality reconstructions and editing. We showcase our method on real image editing with three popular open-sourced diffusion models: Stable Diffusion, SDXL-Turbo, and Flux with different deterministic schedulers. Our solution, Guided Newton-Raphson Inversion, inverts an image within 0.4 sec (on an A100 GPU) for few-step models (SDXL-Turbo and Flux.1),opening the door for interactive image editing. We further show improved results in image interpolation and generation of rare objects.

Transporting between arbitrary distributions is a fundamental goal in generative modeling.Recently proposed diffusion bridge models provide a potential solution, but they rely on a joint distribution that is difficult to obtain in practice.Furthermore, formulations based on continuous domains limit their applicability to discrete domains such as graphs.To overcome these limitations, we propose Discrete Diffusion Schrödinger Bridge Matching (DDSBM), a novel framework that utilizes continuous-time Markov chains to solve the SB problem in a high-dimensional discrete state space.Our approach extends Iterative Markovian Fitting to discrete domains, and we have proved its convergence to the SB.Furthermore, we adapt our framework for the graph transformation, and show that our design choice of underlying dynamics characterized by independent modifications of nodes and edges can be interpreted as the entropy-regularized version of optimal transport with a cost function described by the graph edit distance.To demonstrate the effectiveness of our framework, we have applied DDSBM to molecular optimization in the field of chemistry.Experimental results demonstrate that DDSBM effectively optimizes molecules' property-of-interest with minimal graph transformation, successfully retaining other features. Source code is available here.

Vision Language Models (VLMs) like CLIP have attracted substantial attention in pathology, serving as backbones for applications such as zero-shot image classification and Whole Slide Image (WSI) analysis. Additionally, they can function as vision encoders when combined with large language models (LLMs) to support broader capabilities. Current efforts to train pathology VLMs rely on pathology image-text pairs from platforms like PubMed, YouTube, and Twitter, which provide limited, unscalable data with generally suboptimal image quality. In this work, we leverage large-scale WSI datasets like TCGA to extract numerous high-quality image patches. We then train a large multimodal model (LMM) to generate captions for extracted images, creating PathGen-1.6M, a dataset containing 1.6 million high-quality image-caption pairs. Our approach involves multiple agent models collaborating to extract representative WSI patches, generating and refining captions to obtain high-quality image-text pairs. Extensive experiments show that integrating these generated pairs with existing datasets to train a pathology-specific CLIP model, PathGen-CLIP, significantly enhances its ability to analyze pathological images, with substantial improvements across nine pathology-related zero-shot image classification tasks and three whole-slide image tasks. Furthermore, we construct 200K instruction-tuning data based on PathGen-1.6M and integrate PathGen-CLIP with the Vicuna LLM to create more powerful multimodal models through instruction tuning. Overall, we provide a scalable pathway for high-quality data generation in pathology, paving the way for next-generation general pathology models. Our dataset, code, and model are open-access at https://github.com/PathFoundation/PathGen-1.6M.

Diffusion models achieve state-of-the-art generation quality across many applications, but their ability to capture rare or extreme events in heavy-tailed distributions remains unclear. In this work, we show that traditional diffusion and flow-matching models with standard Gaussian priors fail to capture heavy-tailed behavior. We address this by repurposing the diffusion framework for heavy-tail estimation using multivariate Student-t distributions. We develop a tailored perturbation kernel and derive the denoising posterior based on the conditional Student-t distribution for the backward process. Inspired by $\gamma$-divergence for heavy-tailed distributions, we derive a training objective for heavy-tailed denoisers. The resulting framework introduces controllable tail generation using only a single scalar hyperparameter, making it easily tunable for diverse real-world distributions. As specific instantiations of our framework, we introduce t-EDM and t-Flow, extensions of existing diffusion and flow models that employ a Student-t prior. Remarkably, our approach is readily compatible with standard Gaussian diffusion models and requires only minimal code changes. Empirically, we show that our t-EDM and t-Flow outperform standard diffusion models in heavy-tail estimation on high-resolution weather datasets in which generating rare and extreme events is crucial.

Diffusion language models offer unique benefits over autoregressive models due to their potential for parallelized generation and controllability, yet they lag in likelihood modeling and are limited to fixed-length generation. In this work, we introduce a class of block diffusion language models that interpolate between discrete denoising diffusion and autoregressive models. Block diffusion overcomes key limitations of both approaches by supporting flexible-length generation and improving inference efficiency with KV caching and parallel token sampling. We propose a recipe for building effective block diffusion models that includes an efficient training algorithm, estimators of gradient variance, and data-driven noise schedules to minimize the variance. Block diffusion sets a new state-of-the-art performance among diffusion models on language modeling benchmarks and enables generation of arbitrary-length sequences. We provide the code, along with the model weights and blog post on the project page: https://m-arriola.com/bd3lms/

The development of diffusion models has led to significant progress in image and video generation tasks, with pre-trained models like the Stable Diffusion series playing a crucial role.However, a key challenge remains in downstream task applications: how to effectively and efficiently adapt pre-trained diffusion models to new tasks.Inspired by model pruning which lightens large pre-trained models by removing unimportant parameters, we propose a novel model fine-tuning method to make full use of these ineffective parameters and enable the pre-trained model with new task-specified capabilities.In this work, we first investigate the importance of parameters in pre-trained diffusion models and discover that parameters with the smallest absolute values do not contribute to the generation process due to training instabilities.Based on this observation, we propose a fine-tuning method termed SaRA that re-utilizes these temporarily ineffective parameters, equating to optimizing a sparse weight matrix to learn the task-specific knowledge.To mitigate potential overfitting, we propose a nuclear-norm-based low-rank sparse training scheme for efficient fine-tuning.Furthermore, we design a new progressive parameter adjustment strategy to make full use of the finetuned parameters.Finally, we propose a novel unstructural backpropagation strategy, which significantly reduces memory costs during fine-tuning.Our method enhances the generative capabilities of pre-trained models in downstream applications and outperforms existing fine-tuning methods in maintaining model's generalization ability. Source code is available at https://sjtuplayer.github.io/projects/SaRA.

Despite the rise to dominance of deep learning in unstructured data domains, tree-based methods such as Random Forests (RF) and Gradient Boosted Decision Trees (GBDT) are still the workhorses for handling discriminative tasks on tabular data. We explore generative extensions of these popular algorithms with a focus on explicitly modeling the data density (up to a normalization constant), thus enabling other applications besides sampling. As our main contribution we propose an energy-based generative boosting algorithm that is analogous to the second-order boosting implemented in popular libraries like XGBoost. We show that, despite producing a generative model capable of handling inference tasks over any input variable, our proposed algorithm can achieve similar discriminative performance to GBDT on a number of real world tabular datasets, outperforming alternative generative approaches. At the same time, we show that it is also competitive with neural-network-based models for sampling.Code is available at https://github.com/ajoo/nrgboost.

This work tackles the information loss bottleneck of vector-quantization (VQ) autoregressive image generation by introducing a novel model architecture called the 2-Dimensional Autoregression (DnD) Transformer. The DnD-Transformer predicts more codes for an image by introducing a new direction, model depth, along with the sequence length. Compared to 1D autoregression and previous work using similar 2D image decomposition such as RQ-Transformer, the DnD-Transformer is an end-to-end model that can generate higher quality images with the same backbone model size and sequence length, opening a new optimization perspective for autoregressive image generation. Furthermore, our experiments reveal that the DnD-Transformer's potential extends beyond generating natural images. It can even generate images with rich text and graphical elements in a self-supervised manner, demonstrating an understanding of these combined modalities. This has not been previously demonstrated for popular vision generative models such as diffusion models, showing a spark of vision-language intelligence when trained solely on images. Code, datasets and models are open at https://github.com/chenllliang/DnD-Transformer.

Controllable generation through Stable Diffusion (SD) fine-tuning aims to improve fidelity, safety, and alignment with human guidance. Existing reinforcement learning from human feedback methods usually rely on predefined heuristic reward functions or pretrained reward models built on large-scale datasets, limiting their applicability to scenarios where collecting such data is costly or difficult. To effectively and efficiently utilize human feedback, we develop a framework, HERO, which leverages online human feedback collected on the fly during model learning. Specifically, HERO features two key mechanisms: (1) Feedback-Aligned Representation Learning, an online training method that captures human feedback and provides informative learning signals for fine-tuning, and (2) Feedback-Guided Image Generation, which involves generating images from SD's refined initialization samples, enabling faster convergence towards the evaluator's intent. We demonstrate that HERO is 4x more efficient in online feedback for body part anomaly correction compared to the best existing method. Additionally, experiments show that HERO can effectively handle tasks like reasoning, counting, personalization, and reducing NSFW content with only 0.5K online feedback. The code and project page are available at https://hero-dm.github.io/.

Recent advancements in Large Vision-Language Models (LVLMs) have significantly expanded their utility in tasks like image captioning and visual question answering. However, they still struggle with object hallucination, where models generate descriptions that inaccurately reflect the visual content by including nonexistent objects or misrepresenting existing ones. While previous methods, such as data augmentation and training-free approaches, strive to tackle this issue, they still encounter scalability challenges and often depend on additional external modules. In this work, we propose Ensemble Decoding (ED), a novel strategy that splits the input image into sub-images and combines logit distributions by assigning weights through the attention map. Furthermore, we introduce ED adaptive plausibility constraint to calibrate logit distribution and FastED, a variant designed for speed-critical applications. Extensive experiments across hallucination benchmarks demonstrate that our proposed method achieves state-of-the-art performance, validating the effectiveness of our approach.

Can integrating spectral and curvature signals unlock new potential in graph representation learning? Non-Euclidean geometries, particularly Riemannian manifolds such as hyperbolic (negative curvature) and spherical (positive curvature), offer powerful inductive biases for embedding complex graph structures like scale-free, hierarchical, and cyclic patterns. Meanwhile, spectral filtering excels at processing signal variations across graphs, making it effective in homophilic and heterophilic settings. Leveraging both can significantly enhance the learned representations. To this end, we propose Spectro-Riemannian Graph Neural Networks (CUSP) - the first graph representation learning paradigm that unifies both CUrvature (geometric) and SPectral insights. CUSP is a mixed-curvature spectral GNN that learns spectral filters to optimize node embeddings in products of constant curvature manifolds (hyperbolic, spherical, and Euclidean). Specifically, CUSP introduces three novel components: (a) Cusp Laplacian, an extension of the traditional graph Laplacian based on Ollivier-Ricci curvature, designed to capture the curvature signals better; (b) Cusp Filtering, which employs multiple Riemannian graph filters to obtain cues from various bands in the eigenspectrum; and (c) Cusp Pooling, a hierarchical attention mechanism combined with a curvature-based positional encoding to assess the relative importance of differently curved substructures in our graph. Empirical evaluation across eight homophilic and heterophilic datasets demonstrates the superiority of CUSP in node classification and link prediction tasks, with a gain of up to 5.3\% over state-of-the-art models.

Hypergraphs are crucial for modelling higher-order interactions in real-world data. Hypergraph neural networks (HNNs) effectively utilise these structures by message passing to generate informative node features for various downstream tasks like node classification. However, the message passing module in existing HNNs typically requires a computationally intensive training process, which limits their practical use. To tackle this challenge, we propose an alternative approach by decoupling the usage of hypergraph structural information from the model learning stage. This leads to a novel training-free message passing module, named TF-MP-Module, which can be precomputed in the data preprocessing stage, thereby reducing the computational burden. We refer to the hypergraph neural network equipped with our TF-MP-Module as TF-HNN. We theoretically support the efficiency and effectiveness of TF-HNN by showing that: 1) It is more training-efficient compared to existing HNNs; 2) It utilises as much information as existing HNNs for node feature generation; and 3) It is robust against the oversmoothing issue while using long-range interactions. Experiments based on seven real-world hypergraph benchmarks in node classification and hyperlink prediction show that, compared to state-of-the-art HNNs, TF-HNN exhibits both competitive performance and superior training efficiency. Specifically, on the large-scale benchmark, Trivago, TF-HNN outperforms the node classification accuracy of the best baseline by 10% with just 1% of the training time of that baseline.

Invariant models, one important class of geometric deep learning models, are capable of generating meaningful geometric representations by leveraging informative geometric features in point clouds. These models are characterized by their simplicity, good experimental results and computational efficiency. However, their theoretical expressive power still remains unclear, restricting a deeper understanding of the potential of such models. In this work, we concentrate on characterizing the theoretical expressiveness of a wide range of invariant models under fully-connected conditions. We first rigorously characterize the expressiveness of the most classic invariant model, message-passing neural networks incorporating distance (DisGNN), restricting its unidentifiable cases to be only highly symmetric point clouds. We then prove that GeoNGNN, the geometric counterpart of one of the simplest subgraph graph neural networks, can effectively break these corner cases' symmetry and thus achieve E(3)-completeness. By leveraging GeoNGNN as a theoretical tool, we further prove that: 1) most subgraph GNNs developed in traditional graph learning can be seamlessly extended to geometric scenarios with E(3)-completeness; 2) DimeNet, GemNet and SphereNet, three well-established invariant models, are also all capable of achieving E(3)-completeness. Our theoretical results fill the gap in the expressive power of invariant models, contributing to a rigorous and comprehensive understanding of their capabilities.

Accurate nutrition estimation helps people make informed dietary choices and is essential in the prevention of serious health complications. We present NutriBench, the first publicly available natural language meal description nutrition benchmark. NutriBench consists of 11,857 meal descriptions generated from real-world global dietary intake data. The data is human-verified and annotated with macro-nutrient labels, including carbohydrates, proteins, fats, and calories. We conduct an extensive evaluation of Nutribench on the task of carbohydrate estimation, testing twelve leading Large Language Models (LLMs), including GPT-4o, Llama3.1, Qwen2, Gemma2, and OpenBioLLM models, using standard, Chain-of-Thought and Retrieval-Augmented Generation strategies. Additionally, we present a study involving professional nutritionists, finding that LLMs can provide comparable but significantly faster estimates. Finally, we perform a real-world risk assessment by simulating the effect of carbohydrate predictions on the blood glucose levels of individuals with type 1 diabetes. Our work highlights the opportunities and challenges of using LLMs for nutrition estimation, demonstrating their potential to aid professionals and laypersons and improve health outcomes. Our benchmark is publicly available at: https://mehak126.github.io/nutribench.html

Graph neural networks excel at modeling pairwise interactions, but they cannot flexibly accommodate higher-order interactions and features. Topological deep learning (TDL) has emerged recently as a promising tool for addressing this issue. TDL enables the principled modeling of arbitrary multi-way, hierarchical higher-order interactions by operating on combinatorial topological spaces, such as simplicial or cell complexes, instead of graphs. However, little is known about how to leverage geometric features such as positions and velocities for TDL. This paper introduces E(n)-Equivariant Topological Neural Networks (ETNNs), which are E(n)-equivariant message-passing networks operating on combinatorial complexes, formal objects unifying graphs, hypergraphs, simplicial, path, and cell complexes. ETNNs incorporate geometric node features while respecting rotation, reflection, and translation equivariance. Moreover, being TDL models, ETNNs are natively ready for settings with heterogeneous interactions. We provide a theoretical analysis to show the improved expressiveness of ETNNs over architectures for geometric graphs. We also show how E(n)-equivariant variants of TDL models can be directly derived from our framework. The broad applicability of ETNNs is demonstrated through two tasks of vastly different scales: i) molecular property prediction on the QM9 benchmark and ii) land-use regression for hyper-local estimation of air pollution with multi-resolution irregular geospatial data. The results indicate that ETNNs are an effective tool for learning from diverse types of richly structured data, as they match or surpass SotA equivariant TDL models with a significantly smaller computational burden, thus highlighting the benefits of a principled geometric inductive bias. Our implementation of ETNNs can be found at https://github.com/NSAPH-Projects/topological-equivariant-networks.

Message passing is the dominant paradigm in Graph Neural Networks (GNNs). The efficiency of message passing, however, can be limited by the topology of the graph. This happens when information is lost during propagation due to being oversquashed when travelling through bottlenecks. To remedy this, recent efforts have focused on graph rewiring techniques, which disconnect the input graph originating from the data and the computational graph, on which message passing is performed. A prominent approach for this is to use discrete graph curvature measures, of which several variants have been proposed, to identify and rewire around bottlenecks, facilitating information propagation. While oversquashing has been demonstrated in synthetic datasets, in this work we reevaluate the performance gains that curvature-based rewiring brings to real-world datasets. We show that in these datasets, edges selected during the rewiring process are not in line with theoretical criteria identifying bottlenecks. This implies they do not necessarily oversquash information during message passing. Subsequently, we demonstrate that SOTA accuracies on these datasets are outliers originating from sweeps of hyperparameters—both the ones for training and dedicated ones related to the rewiring algorithm—instead of consistent performance gains. In conclusion, our analysis nuances the effectiveness of curvature-based rewiring in real-world datasets and brings a new perspective on the methods to evaluate GNN accuracy improvements.

Subgraph representation learning has been effective in solving various real-world problems. However, current graph neural networks (GNNs) produce suboptimal results for subgraph-level tasks due to their inability to capture complex interactions within and between subgraphs. To provide a more expressive and efficient alternative, we propose WLKS, a Weisfeiler-Lehman (WL) kernel generalized for subgraphs by applying the WL algorithm on induced $k$-hop neighborhoods. We combine kernels across different $k$-hop levels to capture richer structural information that is not fully encoded in existing models. Our approach can balance expressiveness and efficiency by eliminating the need for neighborhood sampling. In experiments on eight real-world and synthetic benchmarks, WLKS significantly outperforms leading approaches on five datasets while reducing training time, ranging from 0.01x to 0.25x compared to the state-of-the-art.

In cooperative multi-agent reinforcement learning (MARL), well-designed communication protocols can effectively facilitate consensus among agents, thereby enhancing task performance. Moreover, in large-scale multi-agent systems commonly found in real-world applications, effective communication plays an even more critical role due to the escalated challenge of partial observability compared to smaller-scale setups. In this work, we endeavor to develop a scalable communication protocol for MARL. Unlike previous methods that focus on selecting optimal pairwise communication links—a task that becomes increasingly complex as the number of agents grows—we adopt a global perspective on communication topology design. Specifically, we propose utilizing the exponential topology to enable rapid information dissemination among agents by leveraging its small-diameter and small-size properties. This approach leads to a scalable communication protocol, named ExpoComm. To fully unlock the potential of exponential graphs as communication topologies, we employ memory-based message processors and auxiliary tasks to ground messages, ensuring that they reflect global information and benefit decision-making. Extensive experiments on large-scale cooperative benchmarks, including MAgent and Infrastructure Management Planning, demonstrate the superior performance and robust zero-shot transferability of ExpoComm compared to existing communication strategies. Thecode is publicly available at https://github.com/LXXXXR/ExpoComm.

This paper addresses the challenge of incremental learning in growing graphs with increasingly complex tasks. The goal is to continuously train a graph model to handle new tasks while retaining proficiency in previous tasks via memory replay. Existing methods usually overlook the importance of memory diversity, limiting in selecting high-quality memory from previous tasks and remembering broad previous knowledge within the scarce memory on graphs. To address that, we introduce a novel holistic Diversified Memory Selection and Generation (DMSG) framework for incremental learning in graphs, which first introduces a buffer selection strategy that considers both intra-class and inter-class diversities, employing an efficient greedy algorithm for sampling representative training nodes from graphs into memory buffers after learning each new task. Then, to adequately rememorize the knowledge preserved in the memory buffer when learning new tasks, a diversified memory generation replay method is introduced. This method utilizes a variational layer to generate the distribution of buffer node embeddings and sample synthesized ones for replaying. Furthermore, an adversarial variational embedding learning method and a reconstruction-based decoder are proposed to maintain the integrity and consolidate the generalization of the synthesized node embeddings, respectively. Extensive experimental results on publicly accessible datasets demonstrate the superiority of DMSG over state-of-the-art methods.

Graph limit models, like *graphons* for limits of dense graphs, have recently been used to study size transferability of graph neural networks (GNNs). While most literature focuses on message passing GNNs (MPNNs), in this work we attend to the more powerful *higher-order* GNNs. First, we extend the $k$-WL test for graphons (Böker, 2023) to the graphon-signal space and introduce *signal-weighted homomorphism densities* as a key tool. As an exemplary focus, we generalize *Invariant Graph Networks* (IGNs) to graphons, proposing *Invariant Graphon Networks* (IWNs) defined via a subset of the IGN basis corresponding to bounded linear operators. Even with this restricted basis, we show that IWNs of order $k$ are at least as powerful as the $k$-WL test, and we establish universal approximation results for graphon-signals in $L^p$ distances. This significantly extends the prior work of Cai & Wang (2022), showing that IWNs—a subset of their *IGN-small*—retain effectively the same expressivity as the full IGN basis in the limit. In contrast to their approach, our blueprint of IWNs also aligns better with the geometry of graphon space, for example facilitating comparability to MPNNs. We highlight that, while typical higher-order GNNs are discontinuous w.r.t.\ cut distance—which causes their lack of convergence and is inherently tied to the definition of $k$-WL—their transferability remains comparable to MPNNs.

Diffusion-based imputation methods, which impute missing features through the iterative propagation of observed features, have shown impressive performance in homogeneous graphs. However, these methods are not directly applicable to heterogeneous graphs, which have multiple types of nodes and edges, due to two key issues: (1) the presence of nodes with undefined features hinders diffusion-based imputation; (2) treating various edge types equally during diffusion does not fully utilize information contained in heterogeneous graphs. To address these challenges, this paper presents a novel imputation scheme that enables diffusion-based imputation in heterogeneous graphs. Our key idea involves (1) assigning a {\it virtual feature} to an undefined node feature and (2) determining the importance of each edge type during diffusion according to a new criterion. Through experiments, we demonstrate that our virtual feature scheme effectively serves as a bridge between existing diffusion-based methods and heterogeneous graphs, maintaining the advantages of these methods. Furthermore, we confirm that adjusting the importance of each edge type leads to significant performance gains on heterogeneous graphs. Extensive experimental results demonstrate the superiority of our scheme in both semi-supervised node classification and link prediction tasks on heterogeneous graphs with missing rates ranging from low to exceedingly high. The source code is available at https://github.com/daehoum1/hetgfd.

Graph Neural Networks (GNNs) traditionally employ a message-passing mechanism that resembles diffusion over undirected graphs, which often leads to homogenization of node features and reduced discriminative power in tasks such as node classification. Our key insight for addressing this limitation is to assign fuzzy edge directions---that can vary continuously from node $i$ pointing to node $j$ to vice versa---to the edges of a graph so that features can preferentially flow in one direction between nodes to enable long-range information transmission across the graph. We also introduce a novel complex-valued Laplacian for directed graphs with fuzzy edges where the real and imaginary parts represent information flow in opposite directions. Using this Laplacian, we propose a general framework, called Continuous Edge Direction (CoED) GNN, for learning on graphs with fuzzy edges and prove its expressivity limits using a generalization of the Weisfeiler-Leman (WL) graph isomorphism test for directed graphs with fuzzy edges. Our architecture aggregates neighbor features scaled by the learned edge directions and processes the aggregated messages from in-neighbors and out-neighbors separately alongside the self-features of the nodes. Since continuous edge directions are differentiable, they can be learned jointly with the GNN weights via gradient-based optimization. CoED GNN is particularly well-suited for graph ensemble data where the graph structure remains fixed but multiple realizations of node features are available, such as in gene regulatory networks, web connectivity graphs, and power grids. We demonstrate through extensive experiments on both synthetic and real graph ensemble datasets that learning continuous edge directions significantly improves performance both for undirected and directed graphs compared with existing methods.

Recommendation systems predominantly utilize two-tower architectures, which evaluate user-item rankings through the inner product of their respective embeddings. However, one key limitation of two-tower models is that they learn a pair-agnostic representation of users and items. In contrast, pair-wise representations either scale poorly due to their quadratic complexity or are too restrictive on the candidate pairs to rank. To address these issues, we introduce Context-based Graph Neural Networks (ContextGNNs), a novel deep learning architecture for link prediction in recommendation systems. The method employs a pair-wise representation technique for familiar items situated within a user's local subgraph, while leveraging two-tower representations to facilitate the recommendation of exploratory items. A final network then predicts how to fuse both pair-wise and two-tower recommendations into a single ranking of items. We demonstrate that ContextGNN is able to adapt to different data characteristics and outperforms existing methods, both traditional and GNN-based, on a diverse set of practical recommendation tasks, improving performance by 20\% on average.

Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii) implicitly, using a property predictor. However, training property predictors or conditional diffusion models requires an abundance of labeled data and is inherently challenging in real-world applications. We propose a novel approach that attenuates the limitations of acquiring large labeled datasets by leveraging domain knowledge from quantum chemistry as a non-differentiable oracle to guide an unconditional diffusion model. Instead of relying on neural networks, the oracle provides accurate guidance in the form of estimated gradients, allowing the diffusion process to sample from a conditional distribution specified by quantum chemistry. We show that this results in more precise conditional generation of novel and stable molecular structures. Our experiments demonstrate that our method: (1) significantly reduces atomic forces, enhancing the validity of generated molecules when used for stability optimization; (2) is compatible with both explicit and implicit guidance in diffusion models, enabling joint optimization of molecular properties and stability; and (3) generalizes effectively to molecular optimization tasks beyond stability optimization. Our implementation is available at https://github.com/A-Chicharito-S/ChemGuide.

Mastering medical knowledge is crucial for medical-specific LLMs. However, despite the existence of medical benchmarks like MedQA, a unified framework that fully leverages existing knowledge bases to evaluate LLMs' mastery of medical knowledge is still lacking. We propose PretexEval, a novel framework that dynamically generates reliable and diverse test samples to evaluate LLMs for any given medical knowledge base. We notice that test samples produced directly from knowledge bases by templates or LLMs may introduce factual errors and also lack diversity. To address these issues, our framework employs predicate equivalence transformations to produce a series of variants for any given medical knowledge point. Finally, these produced predicate variants are converted into textual language, resulting in a series of reliable and diverse test samples. Here, we use our proposed framework to systematically investigate the mastery of medical factual knowledge of 12 well-known LLMs, based on two knowledge bases that are crucial for clinical diagnosis and treatment. The evaluation results illustrate that current LLMs still exhibit significant deficiencies in fully mastering medical knowledge, despite achieving considerable success on some famous public benchmarks. These new findings provide valuable insights for developing medical-specific LLMs, highlighting that current LLMs urgently need to strengthen their comprehensive and in-depth mastery of medical knowledge before being applied to real-world medical scenarios.

Developing models that can learn to reason is a notoriously challenging problem. We focus on reasoning in relational domains, where the use of Graph Neural Networks (GNNs) seems like a natural choice. However, previous work has shown that regular GNNs lack the ability to systematically generalize from training examples on test graphs requiring longer inference chains, which fundamentally limits their reasoning abilities. A common solution relies on neuro-symbolic methods that systematically reason by learning rules, but their scalability is often limited and they tend to make unrealistically strong assumptions, e.g.\ that the answer can always be inferred from a single relational path. We propose the Epistemic GNN (EpiGNN), a novel parameter-efficient and scalable GNN architecture with an epistemic inductive bias for systematic reasoning. Node embeddings in EpiGNNs are treated as epistemic states, and message passing is implemented accordingly. We show that EpiGNNs achieve state-of-the-art results on link prediction tasks that require systematic reasoning. Furthermore, for inductive knowledge graph completion, EpiGNNs rival the performance of state-of-the-art specialized approaches. Finally, we introduce two new benchmarks that go beyond standard relational reasoning by requiring the aggregation of information from multiple paths. Here, existing neuro-symbolic approaches fail, yet EpiGNNs learn to reason accurately. Code and datasets are available at https://github.com/erg0dic/gnn-sg.

Graph spectra are an important class of structural features on graphs that have shown promising results in enhancing Graph Neural Networks (GNNs). Despite their widespread practical use, the theoretical understanding of the power of spectral invariants --- particularly their contribution to GNNs --- remains incomplete. In this paper, we address this fundamental question through the lens of homomorphism expressivity, providing a comprehensive and quantitative analysis of the expressive power of spectral invariants. Specifically, we prove that spectral invariant GNNs can homomorphism-count exactly a class of specific tree-like graphs which we refer to as \emph{parallel trees}. We highlight the significance of this result in various contexts, including establishing a quantitative expressiveness hierarchy across different architectural variants, offering insights into the impact of GNN depth, and understanding the subgraph counting capabilities of spectral invariant GNNs. In particular, our results significantly extend \citet{arvind2024hierarchy} and settle their open questions. Finally, we generalize our analysis to higher-order GNNs and answer an open question raised by \citet{zhang2024expressive}.

We present a novel end-to-end framework that generates highly compact (typically 6-15 dimensions), discrete (int4 type), and interpretable node representations—termed node identifiers (node IDs)—to tackle inference challenges on large-scale graphs. By employing vector quantization, we compress continuous node embeddings from multiple layers of a Graph Neural Network (GNN) into discrete codes, applicable under both self-supervised and supervised learning paradigms. These node IDs capture high-level abstractions of graph data and offer interpretability that traditional GNN embeddings lack. Extensive experiments on 34 datasets, encompassing node classification, graph classification, link prediction, and attributed graph clustering tasks, demonstrate that the generated node IDs significantly enhance speed and memory efficiency while achieving competitive performance compared to current state-of-the-art methods. Our source code is available at https://github.com/LUOyk1999/NodeID.

Data valuation is essential for quantifying data’s worth, aiding in assessing data quality and determining fair compensation. While existing data valuation methods have proven effective in evaluating the value of Euclidean data, they face limitations when applied to the increasingly popular graph-structured data. Particularly, graph data valuation introduces unique challenges, primarily stemming from the intricate dependencies among nodes and the exponential growth in value estimation costs. To address the challenging problem of graph data valuation, we put forth an innovative solution, Precedence-Constrained Winter (PC-Winter) Value, to account for the complex graph structure. Furthermore, we develop a variety of strategies to address the computational challenges and enable efficient approximation of PC-Winter. Extensive experiments demonstrate the effectiveness of PC-Winter across diverse datasets and tasks.

Despite graph neural networks' (GNNs) great success in modelling graph-structured data, out-of-distribution (OOD) test instances still pose a great challenge for current GNNs. One of the most effective techniques to detect OOD nodes is to expose the detector model with an additional OOD node-set, yet the extra OOD instances are often difficult to obtain in practice. Recent methods for image data address this problem using OOD data synthesis, typically relying on pre-trained generative models like Stable Diffusion. However, these approaches require vast amounts of additional data, as well as one-for-all pre-trained generative models, which are not available for graph data. Therefore, we propose the GOLD framework for graph OOD detection, an implicit adversarial learning pipeline with synthetic OOD exposure without pre-trained models. The implicit adversarial training process employs a novel alternating optimisation framework by training: (1) a latent generative model to regularly imitate the in-distribution (ID) embeddings from an evolving GNN, and (2) a GNN encoder and an OOD detector to accurately classify ID data while increasing the energy divergence between the ID embeddings and the generative model's synthetic embeddings. This novel approach implicitly transforms the synthetic embeddings into pseudo-OOD instances relative to the ID data, effectively simulating exposure to OOD scenarios without auxiliary data. Extensive OOD detection experiments are conducted on five benchmark graph datasets, verifying the superior performance of GOLD without using real OOD data compared with the state-of-the-art OOD exposure and non-exposure baselines.

Multimodal Large Language Models (MLLMs) have demonstrated impressive performance in general visual understanding tasks. However, their potential for high-level, fine-grained comprehension, such as anomaly understanding, remains unexplored. Focusing on traffic accidents, a critical and practical scenario within anomaly understanding, we investigate the advanced capabilities of MLLMs and propose TABot, a multimodal MLLM specialized for accident-related tasks. To facilitate this, we first construct TAU-106K, a large-scale multimodal dataset containing 106K traffic accident videos and images collected from academic benchmarks and public platforms. The dataset is meticulously annotated through a video-to-image annotation pipeline to ensure comprehensive and high-quality labels. Building upon TAU-106K, we train TABot using a two-step approach designed to integrate multi-granularity tasks, including accident recognition, spatial-temporal grounding, and an auxiliary description task to enhance the model's understanding of accident elements. Extensive experiments demonstrate TABot's superior performance in traffic accident understanding, highlighting not only its capabilities in high-level anomaly comprehension but also the robustness of the TAU-106K benchmark. Our code and data will be available at https://github.com/cool-xuan/TABot.

The automation of scientific discovery has been a long-standing goal within the research community, driven by the potential to accelerate knowledge creation. While significant progress has been made using commercial large language models (LLMs) as research assistants or idea generators, the possibility of automating the entire research process with open-source LLMs remains largely unexplored. This paper explores the feasibility of using open-source post-trained LLMs as autonomous agents capable of performing the full cycle of automated research and review, from literature review and manuscript preparation to peer review and paper refinement. Our iterative preference training framework consists of CycleResearcher, which conducts research tasks, and CycleReviewer, which simulates the peer review process, providing iterative feedback via reinforcement learning. To train these models, we develop two new datasets, Review-5k and Research-14k, reflecting real-world machine learning research and peer review dynamics. Our results demonstrate that CycleReviewer achieves promising performance with a 26.89\% reduction in mean absolute error (MAE) compared to individual human reviewers in predicting paper scores, indicating the potential of LLMs to effectively assist expert-level research evaluation. In research, the papers generated by the CycleResearcher model achieved a score of 5.36 in simulated peer reviews, showing some competitiveness in terms of simulated review scores compared to the preprint level of 5.24 from human experts, while still having room for improvement compared to the accepted paper level of 5.69. This work represents a significant step toward fully automated scientific inquiry, providing ethical safeguards and exploring AI-driven research capabilities. The code, dataset and model weight are released at https://wengsyx.github.io/Researcher.

In this paper, we explore the idea of training large language models (LLMs) over highly compressed text. While standard subword tokenizers compress text by a small factor, neural text compressors can achieve much higher rates of compression. If it were possible to train LLMs directly over neurally compressed text, this would confer advantages in training and serving efficiency, as well as easier handling of long text spans. The main obstacle to this goal is that strong compression tends to produce opaque outputs that are not well-suited for learning. In particular, we find that text naïvely compressed via Arithmetic Coding is not readily learnable by LLMs. To overcome this, we propose Equal-Info Windows, a novel compression technique whereby text is segmented into blocks that each compress to the same bit length. Using this method, we demonstrate effective learning over neurally compressed text that improves with scale, and outperforms byte-level baselines by a wide margin on perplexity and inference speed benchmarks. While our method delivers worse perplexity than subword tokenizers for models trained with the same parameter count, it has the benefit of shorter sequence lengths. Shorter sequence lengths require fewer autoregressive generation steps, often reducing latency. Finally, we provide extensive analysis of the properties that contribute to learnability, and offer concrete suggestions for how to further improve the performance of high-compression tokenizers.

Studying the geometry of a language model's embedding space is an important and challenging task because of the various ways concepts can be represented, extracted, and used. Specifically, we want a framework that unifies both measurement (of how well a latent explains a feature/concept) and causal intervention (how well it can be used to control/steer the model). We discuss several challenges with using some recent approaches to study the geometry of categorical and hierarchical concepts in large language models (LLMs) and both theoretically and empirically justify our main takeaway, which is that their orthogonality and polytopes results are trivially true in high-dimensional spaces, and can be observed even in settings where they should not occur.

In this blog post, we delve into knowledge distillation techniques for Large Language Models (LLMs), with a particular focus on using Kullback-Leibler (KL) Divergence as the optimization objective. Knowledge distillation is a powerful tool to reduce model size while maintaining comparable performance, making it especially useful in scenarios with constrained computational or serving resources. We specifically explore the nuances of Forward KL divergence and Reverse KL divergence, examining their roles in the distillation process. By comparing these two approaches, we aim to uncover their behaviours, strengths, and practical applications in LLM distillation.

We study the integration of machine learning advice to improve upon traditional data structure designed for efficient search queries. Although there has been recent effort in improving the performance of binary search trees using machine learning advice, e.g., Lin et. al. (ICML 2022), the resulting constructions nevertheless suffer from inherent weaknesses of binary search trees, such as complexity of maintaining balance across multiple updates and the inability to handle partially-ordered or high-dimensional datasets. For these reasons, we focus on skip lists and KD trees in this work. Given access to a possibly erroneous oracle that outputs estimated fractional frequencies for search queries on a set of items, we construct skip lists and KD trees that provably provides the optimal expected search time, within nearly a factor of two. In fact, our learning-augmented skip lists and KD trees are still optimal up to a constant factor, even if the oracle is only accurate within a constant factor. We also demonstrate robustness by showing that our data structures achieves an expected search time that is within a constant factor of an oblivious skip list/KD tree construction even when the predictions are arbitrarily incorrect. Finally, we empirically show that our learning-augmented search data structures outperforms their corresponding traditional analogs on both synthetic and real-world datasets.

VILA-U is a Unified foundation model that integrates Video, Image, Language understanding and generation. Traditional visual language models (VLMs) use separate modules for understanding and generating visual content, which can lead to misalignment and increased complexity. In contrast, VILA-U employs a single autoregressive next-token prediction framework for both tasks, eliminating the need for additional components like diffusion models. This approach not only simplifies the model but also achieves near state-of-the-art performance in visual language understanding and generation. The success of VILA-U is attributed to two main factors: the unified vision tower that aligns discrete visual tokens with textual inputs during pretraining, which enhances visual perception, and autoregressive image generation can achieve similar quality as diffusion models with high-quality dataset. This allows VILA-U to perform comparably to more complex models using a fully token-based autoregressive framework.

The advancement of large language models (LLMs) prompts the development of multi-modal agents, which are used as a controller to call external tools, providing a feasible way to solve practical tasks. In this paper, we propose a multi-modal agent tuning method that automatically generates multi-modal tool-usage data and tunes a vision-language model (VLM) as the controller for powerful tool-usage reasoning. To preserve the data quality, we prompt the GPT-4o mini model to generate queries, files, and trajectories, followed by query-file and trajectory verifiers. Based on the data synthesis pipeline, we collect the MM-Traj dataset that contains 20K tasks with trajectories of tool usage. Then, we develop the T3-Agent via Trajectory Tuning on VLMs for Tool usage using MM-Traj. Evaluations on the GTA and GAIA benchmarks show that the T3-Agent consistently achieves improvements on two popular VLMs: MiniCPM-V-8.5B and Qwen2-VL-7B, which outperforms untrained VLMs by 20%, showing the effectiveness of the proposed data synthesis pipeline, leading to high-quality data for tool-usage capabilities.

Geometric ability is a significant challenge for large language models (LLMs) due to the need for advanced spatial comprehension and abstract thinking. Existing datasets primarily evaluate LLMs on their final answers, but they cannot truly measure their true understanding of geometric structures, as LLMs can arrive at correct answers by coincidence. To fill this gap, we introduce the GeomRel dataset, designed to evaluate LLMs’ understanding of geometric structures by isolating the core step of geometric relationship identification in problem-solving. Using this benchmark, we conduct thorough evaluations of diverse LLMs and identify key limitations in understanding geometric structures. We further propose the Geometry Chain-of-Thought (GeoCoT) method, which enhances LLMs’ ability to identify geometric relationships, resulting in significant performance improvements.

We present a Chain-of-Action (CoA) framework for multimodal and retrieval-augmented Question-Answering (QA). Compared to the literature, CoA overcomes two major challenges of current QA applications: (i) unfaithful hallucination that is inconsistent with real-time or domain facts and (ii) weak reasoning performance over compositional information. Our key contribution is a novel reasoning-retrieval mechanism that decomposes a complex question into a reasoning chain via systematic prompting and pre-designed actions. Methodologically, we propose three types of domain-adaptable `Plug-and-Play' actions for retrieving real-time information from heterogeneous sources. We also propose a multi-reference faith score to verify conflicts in the answers.In addition, our system demonstrates that detecting the knowledge boundaries of LLMs can significantly reduce both LLM interaction frequency and tokens usage in QA tasks. Empirically, we exploit both public benchmarks and a Web3 case study to demonstrate the capability of CoA over other methods.

Understanding the internal computations of large language models (LLMs) is crucial for aligning them with human values and preventing undesirable behaviors like toxic content generation. However, mechanistic interpretability is hindered by polysemanticity—where individual neurons respond to multiple, unrelated concepts. While Sparse Autoencoders (SAEs) have attempted to disentangle these features through sparse dictionary learning, they have compromised LLM performance due to reliance on post-hoc reconstruction loss. To address this issue, we introduce Mixture of Monosemantic Experts for Transformers (Monet) architecture, which incorporates sparse dictionary learning directly into end-to-end Mixture-of-Experts pretraining. Our novel expert decomposition method enables scaling the expert count to 262,144 per layer while total parameters scale proportionally to the square root of the number of experts. Our analyses demonstrate mutual exclusivity of knowledge across experts and showcase the parametric knowledge encapsulated within individual experts. Moreover, Monet allows knowledge manipulation over domains, languages, and toxicity mitigation without degrading general performance. Our pursuit of transparent LLMs highlights the potential of scaling expert counts to enhance mechanistic interpretability and directly resect the internal knowledge to fundamentally adjust model behavior.

Many benchmarks exist for evaluating long-context language models (LCLMs), yet developers often rely on synthetic tasks such as needle-in-a-haystack (NIAH) or an arbitrary subset of tasks. However, it remains unclear whether these benchmarks reflect the diverse downstream applications of LCLMs, and such inconsistencies further complicate model comparison. We investigate the underlying reasons behind these practices and find that existing benchmarks often provide noisy signals due to limited coverage of applications, insufficient context lengths, unreliable metrics, and incompatibility with base models. In this work, we introduce HELMET (How to Evaluate Long-context Models Effectively and Thoroughly), a comprehensive benchmark encompassing seven diverse, application-centric categories. We also address several issues in previous benchmarks by adding controllable lengths up to 128K tokens, model-based evaluation for reliable metrics, and few-shot prompting for robustly evaluating base models. Consequently, we demonstrate that HELMET offers more reliable and consistent rankings of frontier LCLMs. Through a comprehensive study of 59 LCLMs, we find that (1) synthetic tasks like NIAH do not reliably predict downstream performance; (2) the diverse categories in HELMET exhibit distinct trends and low correlations with each other; and (3) while most LCLMs achieve perfect NIAH scores, open-source models significantly lag behind closed ones when tasks require full-context reasoning or following complex instructions---the gap widens as length increases. Finally, we recommend using our RAG tasks for fast model development, as they are easy to run and better predict other downstream performance; ultimately, we advocate for a holistic evaluation across diverse tasks.

Large language models (LLMs) have demonstrated significant potential in the development of intelligent LLM-based agents. However, when users use these agent applications to perform file operations, their interaction with the file system still remains the traditional paradigm: reliant on manual navigation through precise commands. This paradigm poses a bottleneck to the usability of these systems as users are required to navigate complex folder hierarchies and remember cryptic file names. To address this limitation, we propose an LLM-based Semantic File System (LSFS) for prompt-driven file management in LLM Agent Operating System (AIOS). Unlike conventional approaches, LSFS incorporates LLMs to enable users or agents to interact with files through natural language prompts, facilitatingsemantic file management. At the macro-level, we develop a comprehensive API set to achieve semantic file management functionalities, such as semantic file retrieval, file update summarization, and semantic file rollback). At the micro-level, we store files by constructing semantic indexes for them, design and implement syscalls of different semantic operations, e.g., CRUD (create, read, update, delete),group by, join. Our experiments show that LSFS can achieve at least 15% retrieval accuracy improvement with 2.1× higher retrieval speed in the semantic file retrieval task compared with the traditional file system. In the traditional keyword-based file retrieval task (i.e., retrieving by string-matching), LSFS also performs stably well, i.e., over 89% F1-score with improved usability, especially when the keyword conditions become more complex. Additionally, LSFS supports more advanced file management operations, i.e., semantic file rollback and file sharing and achieves 100% success rates in these tasks, further suggesting the capability of LSFS . The code is available at https://github.com/agiresearch/AIOS-LSFS.

Current benchmarks like ``$\textit{Needle-in-a-Haystack}$'' ($\textit{NIAH}$), $\textit{Ruler}$, and $\textit{Needlebench}$ focus on models' ability to understand long-context input sequences but fail to capture a critical dimension: the generation of high-quality long-form text. Applications such as design proposals, technical documentation, and creative writing rely on coherent, instruction-following outputs over extended sequences—a challenge that existing benchmarks do not adequately address. To fill this gap, we introduce $\textit{LongGenBench}$, a novel benchmark designed to rigorously evaluate large language models' (LLMs) ability to generate long text while adhering to complex instructions. Through tasks requiring specific events or constraints within generated text, $\textit{LongGenBench}$ evaluates model performance across four distinct scenarios, three instruction types, and two generation-lengths (16K and 32K tokens). Our evaluation of ten state-of-the-art LLMs reveals that, despite strong results on $\textit{Ruler}$, all models struggled with long text generation on $\textit{LongGenBench}$, particularly as text length increased. This suggests that current LLMs are not yet equipped to meet the demands of real-world, long-form text generation. We open-source $\textit{LongGenBench}$ to promote comprehensive evaluation and improvement in this critical area, with code and data available at ${anonymousurl}$.

Large Vision-Language Models (LVLMs) often produce responses that misalign with factual information, a phenomenon known as hallucinations. While hallucinations are well-studied, the exact causes behind them remain underexplored. In this paper, we first investigate the root causes of hallucinations in LVLMs. Our findings reveal that existing mitigation techniques primarily reduce hallucinations for visual recognition prompts—those that require simple descriptions of visual elements—but fail for cognitive prompts that demand deliberate reasoning. We identify the core issue as a lack of true visual perception in LVLMs: although they can accurately recognize visual elements, they struggle to fully interpret these elements in the context of the input prompt and effectively link this recognition to their internal knowledge, which is critical for reasoning. To address this gap, we introduce Visual Description Grounded Decoding (VDGD), a simple, robust, and training-free method designed to enhance visual perception and improve reasoning capabilities in LVLMs. VDGD works by first generating a detailed description of the image and appending it as a prefix to the instruction. During response generation, tokens are sampled based on their KL divergence to the description, favoring candidates with lower divergence. Experimental results on multiple visual reasoning benchmarks and LVLMs demonstrate that VDGD consistently outperforms existing baselines 2% - 33%. Finally, we introduce VaLLu, a benchmark designed for comprehensive evaluation of the cognitive capabilities of LVLMs.

There has been considerable divergence of opinion on the reasoning abilities of Large Language Models (LLMs).While the initial optimism that reasoning might emerge automatically with scale has been tempered thanks to a slew of counterexamples--ranging from multiplication to simple planning--there persists a wide spread belief that LLMs can self-critique and improve their own solutions in an iterative fashion.This belief seemingly rests on the assumption that verification of correctness should be easier than generation--a rather classical argument from computational complexity--which should be irrelevant to LLMs to the extent that what they are doing is approximate retrieval.In this paper, we set out to systematically investigate the effectiveness of iterative prompting in the context of reasoning and planning.We present a principled empirical study of the performance of GPT-4 in three domains: Game of 24, Graph Coloring, and STRIPS planning.We experiment both with the model critiquing its own answers and with an external correct reasoner verifying proposed solutions.In each case, we analyze whether the content of criticisms actually affects bottom line performance, and whether we can ablate elements of the augmented system without losing performance. We observe significant performance collapsewith self-critique and significant performance gains with sound external verification.We also note that merely re-prompting with a sound verifier maintains most of the benefits of more involved setups.

Longitudinal biomedical studies monitor individuals over time to capture dynamics in brain development, disease progression, and treatment effects. However, estimating trajectories of brain biomarkers is challenging due to biological variability, inconsistencies in measurement protocols (e.g., differences in MRI scanners) as well as scarcity and irregularity in longitudinal measurements. Herein,we introduce a novel personalized deep kernel regression framework for forecasting brain biomarkers, with application to regional volumetric measurements. Our approach integrates two key components: a population model that captures brain trajectories from a large and diverse cohort, and a subject-specific model that captures individual trajectories. To optimally combine these, we propose Adaptive Shrinkage Estimation, which effectively balances population and subject-specific models. We assess our model’s performance through predictive accuracy metrics, uncertainty quantification, and validation against external clinical studies. Benchmarking against state-of-the-art statistical and machine learning models—including linear mixed effects models, generalized additive models, and deep learning methods—demonstrates the superior predictive performance of our approach. Additionally, we apply our method to predict trajectories of composite neuroimaging biomarkers, which highlights the versatility of our approach in modeling the progression of longitudinal neuroimaging biomarkers. Furthermore, validation on three external neuroimaging studies confirms the robustness of our method across different clinical contexts. We make the code available at https://github.com/vatass/AdaptiveShrinkageDKGP.

Binary code analysis is the foundation of crucial tasks in the security domain; thus building effective binary analysis techniques is more important than ever. Large language models (LLMs) although have brought impressive improvement to source code tasks, do not directly generalize to assembly code due to the unique challenges of assembly: (1) the low information density of assembly and (2) the diverse optimizations in assembly code. To overcome these challenges, this work proposes a hierarchical attention mechanism that builds attention summaries to capture the semantics more effectively and designs contrastive learning objectives to train LLMs to learn assembly optimization. Equipped with these techniques, this work develops Nova, a generative LLM for assembly code. Nova outperforms existing techniques on binary code decompilation by up to 14.84 -- 21.58% higher Pass@1 and Pass@10, and outperforms the latest binary code similarity detection techniques by up to 6.17% Recall@1, showing promising abilities on both assembly generation and understanding tasks.

Vision Language Models (VLMs) have demonstrated strong capabilities across various visual understanding and reasoning tasks, driven by incorporating image representations into the token inputs of Large Language Models (LLMs). However, their real-world deployment is often constrained by high latency during inference due to the substantial compute required by the LLM to process the large number of input tokens, predominantly arising from the image. To reduce inference costs, one can either downsize the LLM or reduce the number of input tokens needed to represent the image, the latter of which has been the focus of many recent efforts around token compression. However, it is unclear what the optimal trade-off is given a fixed inference budget. We first characterize this optimal trade-off between the number of visual tokens and LLM parameters by establishing scaling laws that capture variations in performance with these two factors. Our results reveal a surprising trend: for visual reasoning tasks, the inference-optimal behavior in VLMs is achieved by using the largest LLM that fits within the inference budget while minimizing visual token count - often to a single token. While the token reduction literature has mainly focused on maintaining base model performance by modestly reducing the token count (e.g., $5-10\times$), our results indicate that the compute-optimal inference regime requires operating under even higher token compression ratios. Based on these insights, we take the first steps toward designing token compression algorithms tailored for high-compression settings, utilizing prompt-based compression of tokens. Our work underscores the performance and efficiency benefits of operating in low visual token regimes and the importance of developing tailored token reduction algorithms for such conditions.

Efficient scheduling is crucial for interactive Large Language Model (LLM) applications, where low request completion time directly impacts user engagement. Size-based scheduling algorithms like Shortest Remaining Process Time (SRPT) aim to reduce average request completion time by leveraging known or estimated request sizes and allowing preemption by incoming jobs with shorter service times. However, two main challenges arise when applying size-based scheduling to LLM systems. First, accurately predicting output lengths from prompts is challenging and often resource-intensive, making it impractical for many systems. As a result, the state-of-the-art LLM systems default to first-come, first-served scheduling, which can lead to head-of-line blocking and reduced system efficiency. Second, preemption introduces extra memory overhead to LLM systems as they must maintain intermediate states for unfinished (preempted) requests.In this paper, we propose TRAIL, a method to obtain output predictions from the target LLM itself. After generating each output token, we recycle the embedding of its internal structure as input for a lightweight classifier that predicts the remaining length for each running request. Using these predictions, we propose a prediction-based SRPT variant with limited preemption designed to account for memory overhead in LLM systems. This variant allows preemption early in request execution when memory consumption is low but restricts preemption as requests approach completion to optimize resource utilization. On the theoretical side, we derive a closed-form formula for this SRPT variant in an M/G/1 queue model, which demonstrates its potential value. In our system, we implement this preemption policy alongside our embedding-based prediction method. Our refined predictions from layer embeddings achieve 2.66x lower mean absolute error compared to BERT predictions from sequence prompts. TRAIL achieves 1.66x to 2.01x lower mean latency on the Alpaca dataset and 1.76x to 24.07x lower mean time to the first token compared to the state-of-the-art serving system.

Current large language models (LLMs) are far from reliable: they are prone to generate non-factual information and, more crucially, to contradict themselves when prompted to reason about relations between real entities of the world. These problems are currently addressed with large scale fine-tuning or by delegating consistent reasoning to external tools. In this work, we strive for a middle ground and leverage a training objective based on a principled neuro-symbolic loss that teaches a LLM to be consistent with external knowledge in the form of a set of facts and rules. Fine-tuning with such a loss on a limited set of facts enables our LLMs to be more logically consistent than previous baselines for a given constraint. Our approach also allows to easily combine multiple logical constraints at once in a principled way, delivering LLMs that are more consistent w.r.t. all the selected rules. Moreover, our method allows LLMs to extrapolate to unseen but semantically similar factual knowledge, represented in unseen datasets, more systematically.

The continuous advancement of large language models (LLMs) has brought increasing attention to the critical issue of developing fair and reliable methods for evaluating their performance. Particularly, the emergence of cheating phenomena, such as test set leakage and prompt format overfitting, poses significant challenges to the reliable evaluation of LLMs. As evaluation frameworks commonly use Regular Expression (RegEx) for answer extraction, models may adjust their responses to fit formats easily handled by RegEx. Nevertheless, the key answer extraction module based on RegEx frequently suffers from extraction errors. Furthermore, recent studies proposing fine-tuned LLMs as judge models for automated evaluation face challenges in terms of generalization ability and fairness. This paper comprehensively analyzes the entire LLM evaluation chain and demonstrates that optimizing the key answer extraction module improves extraction accuracy and enhances evaluation reliability. Our findings suggest that improving the key answer extraction module can lead to higher judgment accuracy and improved evaluation efficiency compared to the judge models. To address these issues, we propose xFinder, a novel evaluator for answer extraction and matching in LLM evaluation. As part of this process, we create a specialized dataset, the Key Answer Finder (KAF) dataset, to ensure effective model training and evaluation. Generalization tests and real-world evaluations show that the smallest xFinder model, with only 500 million parameters, achieves an average extraction accuracy of 93.42\%. In contrast, RegEx accuracy in the best evaluation framework is 74.38\%. The final judgment accuracy of xFinder reaches 97.61\%, outperforming existing evaluation frameworks and judge models.

Reward models (RMs) play a pivotal role in aligning large language models (LLMs) with human preferences. However, traditional RM training, which relies on response pairs tied to specific prompts, struggles to disentangle prompt-driven preferences from prompt-independent artifacts, such as response length and format. In this work, we expose a fundamental limitation of current RM training methods, where RMs fail to effectively distinguish between contextual signals and irrelevant artifacts when determining preferences. To address this, we introduce a causal framework that learns preferences independent of these artifacts and propose a novel data augmentation technique designed to eliminate them. Extensive experiments show that our approach successfully filters out undesirable artifacts, yielding a more robust reward model (RRM). Our RRM improves the performance of a pairwise reward model trained on Gemma-2-9b-it, on Reward-Bench, increasing accuracy from 80.61% to 84.15%. Additionally, we train two DPO policies using both the RM and RRM, demonstrating that the RRM significantly enhances DPO-aligned policies, improving MT-Bench scores from 7.27 to 8.31 and length-controlled win-rates in AlpacaEval-2 from 33.46% to 52.49%.

Function calling significantly extends the application boundary of large language models (LLMs), where high-quality and diverse training data is critical for unlocking this capability. However, collecting and annotating real function-calling data is challenging, while synthetic data from existing pipelines often lack coverage and accuracy. In this paper, we present ToolACE, an automatic agentic pipeline designed to generate accurate, complex, and diverse tool-learning data, specifically tailored to the capabilities of LLMs. ToolACE leverages a novel self-evolution synthesis process to curate a comprehensive API pool of 26,507 diverse APIs. Dialogs are further generated through the interplay among multiple agents, under the guidance of a complexity evaluator. To ensure data accuracy, we implement a dual-layer verification system combining rule-based and model-based checks. We demonstrate that models trained on our synthesized data---even with only 8B parameters---achieve state-of-the-art performance, comparable to the latest GPT-4 models. Our model and a subset of the data are publicly available at https://huggingface.co/Team-ACE.

Low-rank adaptation (LoRA) has been prominently employed for parameter-efficient fine-tuning of large language models (LLMs). However, the limited expressive capacity of LoRA, stemming from the low-rank constraint, has been recognized as a bottleneck, particularly in rigorous tasks like code generation and mathematical reasoning. To address this limitation, we introduce Rank-Sharing Low-Rank Adaptation (RaSA), an innovative extension that enhances the expressive capacity of LoRA by leveraging partial rank sharing across layers. By forming a shared rank pool and applying layer-specific weighting, RaSA effectively increases the number of ranks without augmenting parameter overhead. Our theoretically grounded and empirically validated approach demonstrates that RaSA not only maintains the core advantages of LoRA but also significantly boosts performance in challenging code and math tasks. Code, data and scripts are available at: https://github.com/zwhe99/RaSA.

Multimodal Large Language Models (MLLMs) exhibit promising advancements across various tasks, yet they still encounter significant trustworthiness issues. Prior studies apply Split Conformal Prediction (SCP) in language modeling to construct prediction sets with statistical guarantees. However, these methods typically rely on internal model logits or are restricted to multiple-choice settings, which hampers their generalizability and adaptability in dynamic, open-ended environments. In this paper, we introduce TRON, a two-step framework for risk control and assessment, applicable to any MLLM that supports sampling in both open-ended and closed-ended scenarios. TRON comprises two main components: (1) a novel conformal score to sample response sets of minimum size, and (2) a nonconformity score to identify high-quality responses based on self-consistency theory, controlling the error rates by two specific risk levels. Furthermore, we investigate semantic redundancy in prediction sets within open-ended contexts for the first time, leading to a promising evaluation metric for MLLMs based on average set size. Our comprehensive experiments across four Video Question-Answering (VideoQA) datasets utilizing eight MLLMs show that TRON achieves desired error rates bounded by two user-specified risk levels. Additionally, deduplicated prediction sets maintain adaptiveness while being more efficient and stable for risk assessment under different risk levels.

In a convergence of machine learning and biology, we reveal that diffusion models are evolutionary algorithms. By considering evolution as a denoising process and reversed evolution as diffusion, we mathematically demonstrate that diffusion models inherently perform evolutionary algorithms, naturally encompassing selection, mutation, and reproductive isolation. Building on this equivalence, we propose the Diffusion Evolution method: an evolutionary algorithm utilizing iterative denoising -- as originally introduced in the context of diffusion models -- to heuristically refine solutions in parameter spaces. Unlike traditional approaches, Diffusion Evolution efficiently identifies multiple optimal solutions and outperforms prominent mainstream evolutionary algorithms. Furthermore, leveraging advanced concepts from diffusion models, namely latent space diffusion and accelerated sampling, we introduce Latent Space Diffusion Evolution, which finds solutions for evolutionary tasks in high-dimensional complex parameter space while significantly reducing computational steps. This parallel between diffusion and evolution not only bridges two different fields but also opens new avenues for mutual enhancement, raising questions about open-ended evolution and potentially utilizing non-Gaussian or discrete diffusion models in the context of Diffusion Evolution.

Understanding the physical world is a fundamental challenge in embodied AI, critical for enabling agents to perform complex tasks and operate safely in real-world environments. While Vision-Language Models (VLMs) have shown great promise in reasoning and task planning for embodied agents, their ability to comprehend physical phenomena remains extremely limited.To close this gap, we introduce PhysBench, a comprehensive benchmark designed to evaluate VLMs' physical world understanding capability across a diverse set of tasks. PhysBench contains 10,002 entries of interleaved video-image-text data, categorized into four major domains: physical object properties, physical object relationships, physical scene understanding, and physics-based dynamics, further divided into 19 subclasses and 8 distinct capability dimensions.Our extensive experiments, conducted on 75 representative VLMs, reveal that while these models excel in common-sense reasoning, they struggle with understanding the physical world---likely due to the absence of physical knowledge in their training data and the lack of embedded physical priors.To tackle the shortfall, we introduce PhysAgent, a novel framework that combines the generalization strengths of VLMs with the specialized expertise of vision models, significantly enhancing VLMs' physical understanding across a variety of tasks, including an 18.4\% improvement on GPT-4o.Furthermore, our results demonstrate that enhancing VLMs' physical world understanding capabilities can help embodied agents such as MOKA.We believe that PhysBench and PhysAgent offer valuable insights and contribute to bridging the gap between VLMs and physical world understanding. Project Page is here

Despite the significant advancements in Text-to-SQL (Text2SQL) facilitated by large language models (LLMs), the latest state-of-the-art techniques are still trapped in the in-context learning of closed-source LLMs (e.g., GPT-4), which limits their applicability in open scenarios. To address this challenge, we propose a novel RObust mUltitask Tuning and collaboration mEthod (ROUTE) to improve the comprehensive capabilities of open-source LLMs for Text2SQL, thereby providing a more practical solution. Our approach begins with multi-task supervised fine-tuning (SFT) using various synthetic training data related to SQL generation. Unlike existing SFT-based Text2SQL methods, we introduced several additional SFT tasks, including schema linking, noise correction, and continuation writing. Engaging in a variety of SQL generation tasks enhances the model's understanding of SQL syntax and improves its ability to generate high-quality SQL queries. Additionally, inspired by the collaborative modes of LLM agents, we introduce a Multitask Collaboration Prompting (MCP) strategy. This strategy leverages collaboration across several SQL-related tasks to reduce hallucinations during SQL generation, thereby maximizing the potential of enhancing Text2SQL performance through explicit multitask capabilities. Extensive experiments and in-depth analyses have been performed on eight open-source LLMs and five widely-used benchmarks. The results demonstrate that our proposal outperforms the latest Text2SQL methods and yields leading performance.

Large Vision-Language Models (LVLMs) exhibit impressive capabilities in complex visual tasks but are prone to hallucination, especially in open-ended generation tasks. This paper explores why LVLMs tend to hallucinate and how to mitigate it. First, we conduct causal mediation analysis through counterfactual edits on specific modules in LVLMs. Our results disclose that Multi-Head Attention (MHA) modules contribute more to the probability of generating hallucination words than multi-layer perceptron modules. We then identify specific heads that are responsible for hallucination, referred to as hallucination heads. Second, we examine the behavior of hallucination heads. We find that they are concentrated in the middle and deeper layers, displaying a strong attention bias toward text tokens. Further, we show that the attention patterns of certain hallucination heads exhibit greater similarity to the base language model and change slowly during the instruction tuning process. Finally, we propose two simple yet effective methods to mitigate hallucination: one is training-free and can be applied directly during decoding, while the other involves fine-tuning. Both methods are targeted for hallucination heads to reduce their reliance on text tokens. Notably, our methods achieve up to 1.7x reduction in hallucination rate for the LLaVA-v1.5-7B model in COCO captioning task, outperforming existing baselines. Overall, our findings suggest that hallucinations in LVLMs are likely to stem from certain modules, and targeted interventions can effectively mitigate these issues.

In-context learning (ICL) and Retrieval-Augmented Generation (RAG) have gained attention for their ability to enhance LLMs' reasoning by incorporating external knowledge but suffer from limited contextual window size, leading to insufficient information injection. To this end, we propose a novel framework to automatically distill large volumes of offline data into interpretable first-order logic rules, which are injected into LLMs to boost their reasoning capabilities. Our method begins by formulating the search process relying on LLMs' commonsense, where LLMs automatically define head and body predicates. Then, we apply Monte Carlo Tree Search (MCTS) to address the combinational searching space and efficiently discover logic rules from data. The resulting logic rules are translated into natural language, allowing targeted knowledge injection and seamless integration into LLM prompts for LLM's downstream task reasoning. We evaluate our framework on public and private industrial tasks, including Natural Language Processing (NLP), time-series, decision-making, and industrial tasks, demonstrating its effectiveness in enhancing LLM's capability over diverse tasks.

Agents, as user-centric tools, are increasingly deployed for human task delegation, assisting with a broad spectrum of requests by generating thoughts, engaging with user proxies, and producing action plans. However, agents based on large language models often face substantial planning latency due to two primary factors: the efficiency limitations of the underlying LLMs due to their large size and high demand, and the structural complexity of the agents due to the extensive generation of intermediate steps to produce the final output. Given that inefficiency in service provision can undermine the value of automation for users, this paper presents a human-centered efficient agent planning method – Interactive Speculative Planning – aiming at enhancing the efficiency of agent planning through both system design and user interaction. Our approach advocates for the co-design of the agent system and user interface, underscoring the importance of an agent system that can fluidly manage user interactions and interruptions. By integrating human interruptions as a fundamental component of the system, we not only make it more user-centric but also expedite the entire process by leveraging human-in-the-loop interactions to provide accurate intermediate steps.

Transformers have found extensive applications across various domains due to their powerful fitting capabilities. This success can be partially attributed to their inherent nonlinearity. Thus, in addition to the ReLU function employed in the original transformer architecture, researchers have explored alternative modules such as GeLU and SwishGLU to enhance nonlinearity and thereby augment representational capacity. In this paper, we propose a novel category of polynomial composition activations (PolyCom), designed to optimize the dynamics of transformers. Theoretically, we provide a comprehensive mathematical analysis of PolyCom, highlighting its enhanced expressivity and efficacy relative to other activation functions. Notably, we demonstrate that networks incorporating PolyCom achieve the optimal approximation rate, indicating that PolyCom networks require minimal parameters to approximate general smooth functions in Sobolev spaces. We conduct empirical experiments on the pre-training configurations of large language models (LLMs), including both dense and sparse architectures. By substituting conventional activation functions with PolyCom, we enable LLMs to capture higher-order interactions within the data, thus improving performance metrics in terms of accuracy and convergence rates. Extensive experimental results demonstrate the effectiveness of our method, showing substantial improvements over other activation functions. Code is available at https://github.com/BryceZhuo/PolyCom.

While a number of existing approaches for building foundation model agents rely on prompting or fine-tuning with human demonstrations, it is not sufficient in dynamic environments (e.g., mobile device control). On-policy reinforcement learning (RL) should address these limitations, but collecting actual rollouts in an environment is often undesirable in truly open-ended agentic problems such as mobile device control or interacting with humans, where each unit of interaction is associated with a cost. In such scenarios, a method for policy learning that can utilize off-policy experience by learning a trained action-value function is much more effective. In this paper, we develop an approach, called Digi-Q, to train VLM-based action-value Q-functions which are then used to extract the agent policy. We study our approach in the mobile device control setting. Digi-Q trains the Q-function using offline temporal-difference (TD) learning, on top of frozen, intermediate-layer features of a VLM. Compared to fine-tuning the whole VLM, this approach saves us compute and enhances scalability. To make the VLM features amenable for representing the Q-function, we need to employ an initial phase of fine-tuning to amplify coverage over actionable information needed for value function. Once trained, we use this Q-function via a Best-of-N policy extraction operator that imitates the best action out of multiple candidate actions from the current policy as ranked by the value function, enabling policy improvement without environment interaction. Digi-Q outperforms several prior methods on user-scale device control tasks in Android-in-the-Wild, attaining 21.2% improvement over prior best-performing method. In some cases, our Digi-Q ap-proach already matches state-of-the-art RL methods that require interaction. The project is open-sourced at https://github.com/DigiRL-agent/digiq

Probing learned concepts in large language models (LLMs) is crucial for understanding how semantic knowledge is encoded internally. Training linear classifiers on probing tasks is a principle approach to denote the vector of a certain concept in the representation space. However, the single vector identified for a concept varies with both data and training, making it less robust and weakening its effectiveness in real-world applications. To address this challenge, we propose an approach to approximate the subspace representing a specific concept. Built on linear probing classifiers, we extend the concept vectors into Gaussian Concept Subspace (GCS). We demonstrate GCS's effectiveness through measuring its faithfulness and plausibility across multiple LLMs with different sizes and architectures. Additionally, we use representation intervention tasks to showcase its efficacy in real-world applications such as emotion steering. Experimental results indicate that GCS concept vectors have the potential to balance steering performance and maintaining the fluency in natural language generation tasks.

Recent advancements in video generation have primarily leveraged diffusion models for short-duration content. However, these approaches often fall short in modeling complex narratives and maintaining character consistency over extended periods, which is essential for long-form video production like movies. We propose MovieDreamer, a novel hierarchical framework that integrates the strengths of autoregressive models with diffusion-based rendering to pioneer long-duration video generation with intricate plot progressions and high visual fidelity. Our approach utilizes autoregressive models for global narrative coherence, predicting sequences of visual tokens that are subsequently transformed into high-quality video frames through diffusion rendering. This method is akin to traditional movie production processes, where complex stories are factorized down into manageable scene capturing. Further, we employ a multimodal script that enriches scene descriptions with detailed character information and visual style, enhancing continuity and character identity across scenes. We present extensive experiments across various movie genres, demonstrating that our approach not only achieves superior visual and narrative quality but also effectively extends the duration of generated content significantly beyond current capabilities.

Multimodal Large Language Models (LLMs) are pivotal in revolutionizing customer support and operations by integrating multiple modalities such as text, images, and audio. Federated Prompt Learning (FPL) is a recently proposed approach that combines pre-trained multimodal LLMs such as vision-language models with federated learning to create personalized, privacy-preserving AI systems. However, balancing the competing goals of personalization, generalization, and privacy remains a significant challenge. Over-personalization can lead to overfitting, reducing generalizability, while stringent privacy measures, such as differential privacy, can hinder both personalization and generalization. In this paper, we propose a Differentially Private Federated Prompt Learning (DP-FPL) approach to tackle this challenge by leveraging a low-rank factorization scheme to capture generalization while maintaining a residual term that preserves expressiveness for personalization. To ensure privacy, we introduce a novel method where we apply local differential privacy to the two low-rank components of the local prompt, and global differential privacy to the global prompt. Our approach mitigates the impact of privacy noise on the model performance while balancing the tradeoff between personalization and generalization. Extensive experiments demonstrate the effectiveness of our approach over other benchmarks.

Large language models (LLMs) are often deployed to do constrained tasks, with narrow domains. For example, customer support bots can be built on top of LLMs, relying on their broad language understanding and capabilities to enhance performance. However, these LLMs are adversarially susceptible, potentially generating outputs outside the intended domain. To formalize, assess and mitigate this risk, we introduce domain certification; a guarantee that accurately characterizes the out-of-domain behavior of language models. We then propose a simple yet effective approach dubbed VALID that provides adversarial bounds as a certificate. Finally, we evaluate our method across a diverse set of datasets, demonstrating that it yields meaningful certificates.

Quantum state property estimation (QPE) is a fundamental challenge in quantum many-body problems in physics and chemistry, involving the prediction of characteristics such as correlation and entanglement entropy through statistical analysis of quantum measurement data. Recent advances in deep learning have provided powerful solutions, predominantly using auto-regressive models. These models generally assume an intrinsic ordering among qubits, aiming to approximate the classical probability distribution through sequential training. However, unlike natural language, the entanglement structure of qubits lacks an inherent ordering, hurting the motivation of such models. In this paper, we introduce a novel, non-autoregressive generative model called \textbf{\model}, designed for \underline{\textbf{Qua}}ntum state property estimation using \underline{\textbf{Di}}ffusion \underline{\textbf{M}}odels. \model progressively denoises Gaussian noise into the distribution corresponding to the quantum state, encouraging equal, unbiased treatment of all qubits. \model learns to map physical variables to properties of the ground state of the parameterized Hamiltonian during offline training. Afterwards one can sample from the learned distribution conditioned on previously unseen physical variables to collect measurement records and employ post-processing to predict properties of unknown quantum states. We evaluate \model on large-scale QPE tasks using classically simulated data on the 1D anti-ferromagnetic Heisenberg model with the system size up to 100 qubits. Numerical results demonstrate that \model outperforms baseline models, particularly auto-regressive approaches, under conditions of limited measurement data during training and reduced sample complexity during inference.

Task-specific fine-tuning is essential for the deployment of large language models (LLMs), but it requires significant computational resources and time. Existing solutions have proposed coreset selection methods to improve data efficiency and reduce model training overhead, but they still have limitations: ❶ Overlooking valuable samples at high pruning rates, which degrades the coreset’s performance.❷ Requiring high time overhead during coreset selection to fine-tune and evaluate the target LLM. In this paper, we introduce STAFF, a speculative coreset selection method. STAFF leverages a small model from the same family as the target LLM to efficiently estimate data scores and then verifies the scores on the target LLM to accurately identify and allocate more selection budget to important regions while maintaining coverage of easy regions. We evaluate STAFF on three LLMs and three downstream tasks and show that STAFF improves the performance of SOTA methods by up to 54.3% and reduces selection overhead by up to 70.5% at different pruning rates. Furthermore, we observe that the coreset selected by STAFF at low pruning rates (i.e., 20%) can even obtain better fine-tuning performance than the full dataset.

Large language models (LLMs) exhibit varying strengths and weaknesses across different tasks, prompting recent studies to explore the benefits of ensembling models to leverage their complementary advantages. However, existing LLM ensembling methods often overlook model compatibility and struggle with inefficient alignment of probabilities across the entire vocabulary. In this study, we empirically investigate the factors influencing ensemble performance, identifying model performance, vocabulary size, and response style as key determinants, revealing that compatibility among models is essential for effective ensembling. This analysis leads to the development of a simple yet effective model selection strategy that identifies compatible models. Additionally, we introduce the \textsc{Uni}on \textsc{T}op-$k$ \textsc{E}nsembling (\textsc{UniTE}), a novel approach that efficiently combines models by focusing on the union of the top-k tokens from each model, thereby avoiding the need for full vocabulary alignment and reducing computational overhead. Extensive evaluations across multiple benchmarks demonstrate that \textsc{UniTE} significantly enhances performance compared to existing methods, offering a more efficient framework for LLM ensembling.

Enabling long-context understanding remains a key challenge in scaling existing sequence models -- a crucial component in developing generally intelligent models that can process and operate over long temporal horizons that potentially consist of millions of tokens. In this paper, we aim to address these challenges by providing a comprehensive exploration of the full development process for producing 1M context language models and video-language models, setting new benchmarks in language retrieval and new capabilities in long video understanding. We detail our long context data curation process, progressive context extension from 4K to 1M tokens, and present an efficient open-source implementation for scalable training on long sequences. Additionally, we open-source a family of 7B parameter models capable of processing long text documents and videos exceeding 1M tokens.

Large Language Models (LLMs) can produce biased responses that can cause representational harms. However, conventional studies are insufficient to thoroughlyevaluate biases across LLM responses for different demographic groups (a.k.a.counterfactual bias), as they do not scale to large number of inputs and do notprovide guarantees. Therefore, we propose the first framework, LLMCert-B thatcertifies LLMs for counterfactual bias on distributions of prompts. A certificateconsists of high-confidence bounds on the probability of unbiased LLM responsesfor any set of counterfactual prompts - prompts differing by demographic groups,sampled from a distribution. We illustrate counterfactual bias certification fordistributions of counterfactual prompts created by applying prefixes sampled fromprefix distributions, to a given set of prompts. We consider prefix distributions consisting random token sequences, mixtures of manual jailbreaks, and perturbationsof jailbreaks in LLM’s embedding space. We generate non-trivial certificates forSOTA LLMs, exposing their vulnerabilities over distributions of prompts generatedfrom computationally inexpensive prefix distributions.

This paper introduces LLM-Streamline, a pioneer work on layer pruning for large language models (LLMs). It is based on the observation that different layers have varying impacts on hidden states, enabling the identification of less important layers to be pruned. LLM-Streamline comprises two parts: layer pruning, which removes consecutive layers with the lowest importance based on target sparsity, and layer replacement, a novel module that trains a lightweight network to replace the pruned layers to mitigate performance loss. Additionally, a new metric called stability is proposed to address the limitations of the widely used accuracy metric in evaluating model compression. Experiments show that LLM-Streamline outperforms both previous and concurrent state-of-the-art pruning methods in terms of both performance and training efficiency. Our code is available at \href{https://github.com/RUCKBReasoning/LLM-Streamline}{this repository}.

Text-rich visual understanding—the ability to interpret both textual content and visual elements within a scene—is crucial for multimodal large language models (MLLMs) to effectively interact with structured environments. We propose leveraging webpage UIs as a naturally structured and diverse data source to enhance MLLMs’ capabilities in this area. Existing approaches, such as rule-based extraction, multimodal model captioning, and rigid HTML parsing, are hindered by issues like noise, hallucinations, and limited generalization. To overcome these challenges, we introduce MultiUI, a dataset of 7.3 million samples spanning various UI types and tasks, structured using enhanced accessibility trees and task taxonomies. By scaling multimodal instructions from web UIs through LLMs, our dataset enhances generalization beyond web domains, significantly improving performance in document understanding, GUI comprehension, grounding, and advanced agent tasks. This demonstrates the potential of structured web data to elevate MLLMs’ proficiency in processing text-rich visual environments and generalizing across domains.

As LLM-as-a-Judge emerges as a new paradigm for assessing large language models (LLMs), concerns have been raised regarding the alignment, bias, and stability of LLM evaluators. While substantial work has focused on alignment and bias, little research has concentrated on the stability of LLM evaluators. In this paper, we conduct extensive experiments involving 9 widely used LLM evaluators across 2 different evaluation settings to investigate the uncertainty in model-based LLM evaluations. We pinpoint that LLM evaluators exhibit varying uncertainty based on model families and sizes. With careful comparative analyses, we find that employing special prompting strategies, whether during inference or post-training, can alleviate evaluation uncertainty to some extent. By utilizing uncertainty to enhance LLM's reliability and detection capability in Out-Of-Distribution (OOD) data, we further fine-tune an uncertainty-aware LLM evaluator named ConfiLM using a human-annotated fine-tuning set and assess ConfiLM's OOD evaluation ability on a manually designed test set sourced from the 2024 Olympics. Experimental results demonstrate that incorporating uncertainty as additional information during the fine-tuning phase can largely improve the model's evaluation performance in OOD scenarios. The code and data are released at: https://github.com/hasakiXie123/LLM-Evaluator-Uncertainty.

We present Jamba, a novel hybrid Transformer-Mamba mixture-of-experts (MoE) architecture. Jamba interleaves blocks of Transformer and Mamba layers, enjoying the benefits of both model families. MoE is added in some of these layers to increase model capacity while keeping active parameter usage manageable. This flexible architecture allows resource- and objective-specific configurations. We implement two configurations: Jamba-1.5-Large, with 94B active parameters, and Jamba-1.5-mini, with 12B active parameters. Built at large scale, Jamba models provide high throughput and small memory footprint compared to vanilla Transformers, especially at long-context tasks, with an effective context length of 256K tokens, the largest amongst open-weight models. At the same time, they are also competitive on standard language modeling and chatbot benchmarks. We study various architectural decisions, such as how to combine Transformer and Mamba layers, and how to mix experts, and show that some of them are crucial in large scale modeling. To support cost-effective inference, we introduce ExpertsInt8, a novel quantization technique that allows fitting Jamba-1.5-Large on a machine with 8 80GB GPUs when processing 256K-token contexts without loss of quality. We also describe several interesting properties of this architecture that the training and evaluation of Jamba have revealed. The model weights are publicly available.

Large Language Models (LLMs) have achieved state-of-the-art performance across numerous tasks. However, these advancements have predominantly benefited "first-class" languages such as English and Chinese, leaving many other languages underrepresented. This imbalance, while limiting broader applications, generates a natural preference ranking between languages, offering an opportunity to bootstrap the multilingual capabilities of LLM in a self-improving manner. Thus, we propose $\textit{Language Imbalance Driven Rewarding}$, where the inherent imbalance between dominant and non-dominant languages within LLMs is leveraged as a reward signal. Iterative DPO training demonstrates that this approach not only enhances LLM performance in non-dominant languages but also improves the dominant language's capacity, thereby yielding an iterative reward signal. Fine-tuning Meta-Llama-3-8B-Instruct over two iterations of this approach results in continuous improvements in multilingual performance across instruction-following and arithmetic reasoning tasks, evidenced by an average improvement of 7.46\% win rate on the X-AlpacaEval leaderboard and 13.9\% accuracy on the MGSM benchmark. This work serves as an initial exploration, paving the way for multilingual self-improvement of LLMs.

Learning long-term behaviors in chaotic dynamical systems, such as turbulent flows and climate modelling, is challenging due to their inherent instability and unpredictability. These systems exhibit positive Lyapunov exponents, which significantly hinder accurate long-term forecasting. As a result, understanding long-term statistical behavior is far more valuable than focusing on short-term accuracy. While autoregressive deep sequence models have been applied to capture long-term behavior, they often lead to exponentially increasing errors in learned dynamics. To address this, we shift the focus from simple prediction errors to preserving an invariant measure in dissipative chaotic systems. These systems have attractors, where trajectories settle, and the invariant measure is the probability distribution on attractors that remains unchanged under dynamics. Existing methods generate long trajectories of dissipative chaotic systems by aligning invariant measures, but it is not always possible to obtain invariant measures for arbitrary datasets. We propose the Poincaré Flow Neural Network (PFNN), a novel operator learning framework designed to capture behaviors of chaotic systems without any explicit knowledge of the invariant measure. PFNN employs an auto-encoder to map the chaotic system to a finite-dimensional feature space, effectively linearizing the chaotic evolution. It then learns the linear evolution operators to match the physical dynamics by addressing two critical properties in dissipative chaotic systems: (1) contraction, the system’s convergence toward its attractors, and (2) measure invariance, trajectories on the attractors following a probability distribution invariant to the dynamics. Our experiments on a variety of chaotic systems, including Lorenz systems, Kuramoto-Sivashinsky equation and Navier–Stokes equation, demonstrate that PFNN has more accurate predictions and physical statistics compared to competitive baselines including the Fourier Neural Operator and the Markov Neural Operator.

In the field of large language model (LLM) post-training, the effectiveness of utilizing synthetic data generated by the LLM itself has been well-presented. However, a key question remains unaddressed: what essential information should such self-generated data encapsulate? Existing approaches only produce step-by-step problem solutions, and fail to capture the abstract meta-knowledge necessary for generalization across similar problems. Drawing insights from cognitive science, where humans employ high-level abstraction to simplify complex problems before delving into specifics, we introduce a novel self-training algorithm: LEarning to Plan before Answering (LEPA). LEPA trains the LLM to formulate anticipatory plans, which serve as abstract meta-knowledge for problem-solving, before engaging with the intricacies of problems. This approach not only outlines the solution generation path but also shields the LLM from the distraction of irrelevant details. During data generation, LEPA first crafts an anticipatory plan based on the problem, and then generates a solution that aligns with both the plan and the problem. LEPA refines the plan through self-reflection, aiming to acquire plans that are instrumental in yielding correct solutions. During model optimization, the LLM is trained to predict both the refined plans and the corresponding solutions. By efficiently extracting and utilizing the anticipatory plans, LEPA demonstrates remarkable superiority over conventional algorithms on various challenging natural language reasoning benchmarks.

Video Large Language Models (Video-LLMs) have made remarkable progress in video understanding tasks. However, they are constrained by the maximum length of input tokens, making it impractical to input entire videos. Existing frame selection approaches, such as uniform frame sampling and text-frame retrieval, fail to account for the information density variations in the videos or the complex instructions in the tasks, leading to sub-optimal performance. In this paper, we propose Frame-Voyager that learns to query informative frame combinations, based on the given textual queries in the task. To train Frame-Voyager, we introduce a new data collection and labeling pipeline, by ranking frame combinations using a pre-trained Video-LLM. Given a video of M frames, we traverse its T-frame combinations, feed them into a Video-LLM, and rank them based on Video-LLM's prediction losses. Using this ranking as supervision, we train Frame-Voyager to query the frame combinations with lower losses. In experiments, we evaluate Frame-Voyager on four Video Question Answering benchmarks by plugging it into two different Video-LLMs. The experimental results demonstrate that Frame-Voyager achieves impressive results in all settings, highlighting its potential as a plug-and-play solution for Video-LLMs.

Language models (LMs) can be directed to perform user- and context-dependenttasks by using labeled examples or natural language prompts.But selecting examples or writing prompts can be challenging---especially in tasks that require users to precisely articulate nebulous preferences or reason about complex edge cases. For such tasks, we introduce Generative Active Task Elicitation (GATE), a method for using LMs themselves to guide the task specification process. GATE is a learning framework in which models elicit and infer human preferences through free-form, language-based interaction with users.We identify prototypical challenges that users face when specifying preferences, and design three preference modeling tasks to study these challenges:content recommendation, moral reasoning, and email validation.In preregistered experiments, we show that LMs that learn to perform these tasks using GATE (by interactively querying users with open-ended questions) obtain preference specifications that are more informative than user-written prompts or examples. GATE matches existing task specification methods in the moral reasoning task, and significantly outperforms them in the content recommendation and email validation tasks. Users additionally report that interactive task elicitation requires less effort than prompting or example labeling and surfaces considerations that they did not anticipate on their own. Our findings suggest that LM-driven elicitation can be a powerful tool for aligning models to complex human preferences and values.

Recent advancements in large language models (LLMs) have sparked optimism about their potential to accelerate scientific discovery, with a growing number of works proposing research agents that autonomously generate and validate new ideas. Despite this, no evaluations have shown that LLM systems can take the very first step of producing novel, expert-level ideas, let alone perform the entire research process. We address this by establishing an experimental design that evaluates research idea generation while controlling for confounders and performs the first comparison between expert NLP researchers and an LLM ideation agent. By recruiting over 100 NLP researchers to write novel ideas and blind reviews of both LLM and human ideas, we obtain the first statistically significant conclusion on current LLM capabilities for research ideation: we find LLM-generated ideas are judged as more novel (p < 0.05) than human expert ideas while being judged slightly weaker on feasibility. Studying our agent baselines closely, we identify open problems in building and evaluating research agents, including failures of LLM self-evaluation and their lack of diversity in generation.

We frame code generation as a black-box optimization problem within the codespace and demonstrate how optimization-inspired techniques can enhance inferencescaling over text. Based on this perspective, we propose SCATTERED FORESTSEARCH (SFS), a novel approach that improves solution diversity during evolutionary search,thereby avoiding local optima. Our theoretical analysis illustrates how thesemethods improve exploration and enhance efficiency. Extensive experimentson HumanEval, MBPP, APPS, CodeContests, and Leetcode reveal significantperformance gains. For instance, our method achieves a pass@1 rate of 67.1% onHumanEval+ and 87.2% on HumanEval with GPT-3.5, marking improvements of8.6% and 4.3% over the state-of-the-art, while also halving the iterations neededto find the correct solution. Furthermore, our approach scales more efficientlythan existing search techniques, including tree search, line search, and repeatedsampling (Best of N).

With the goal of benchmarking generative systems beyond expert software development ability, we introduce Commit0, a benchmark that challenges AI agents to write libraries from scratch. Agents are provided with a specification document outlining the library’s API as well as a suite of interactive unit tests, with the goal of producing an implementation of this API accordingly. The implementation is validated through running these unit tests. As a benchmark, Commit0 is designed to move beyond static one-shot code generation towards agents that must process long-form natural language specifications, adapt to multi-stage feedback, and generate code with complex dependencies. Commit0 also offers an interactive environment where models receive static analysis and execution feedback on the code they generate. Our experiments demonstrate that while current agents can pass some unit tests, none can yet fully reproduce full libraries. Results also show that interactive feedback is quite useful for models to generate code that passes more unit tests, validating the benchmarks that facilitate its use. We publicly release the benchmark, the interactive environment, and the leaderboard.

Modern language models have demonstrated remarkable reasoning capabilities by using chain-of-thought (CoT). One hypothesis about the inner workings of CoT is that it breaks down originally complex tasks into smaller subtasks that are more amenable to learning. We formalize this notion by showing possibility and impossibility results of learning from in-context demonstrations with and without CoT. In particular, with CoT, we examine a family of learning algorithms that learn a task step-by-step, capable of composing simpler functions from individual reasoning steps to form an overall complex function. This process reduces the difficulty of learning a task to that of the hardest reasoning step in the chain. Moreover, we prove Transformers can express this algorithm and thus they can efficiently in-context learn arbitrary tasks as long as these tasks can be decomposed into a finite number of subtasks, each of which are efficiently learnable. In contrast, without CoT, we demonstrate that there exist tasks that are inherently unlearnable by the same algorithm. Overall, our results suggest several provably effective ways for decomposing target problems to instantiate CoT. Empirically, we demonstrate our proposed CoT construction significantly enhances the reasoning capabilities of real-world LLMs in solving challenging arithmetic reasoning tasks, including learning polynomials and Boolean formulas.

Recent efforts in fine-tuning language models often rely on automatic data selection, commonly using Nearest Neighbors retrieval from large datasets.However, we theoretically show that this approach tends to select redundant data, limiting its effectiveness or even hurting performance.To address this, we introduce SIFT, a data selection algorithm designed to reduce uncertainty about the model's response given a prompt, which unifies ideas from retrieval and active learning.Whereas Nearest Neighbor retrieval typically fails in the presence of information duplication, SIFT accounts for information duplication and optimizes the overall information gain of the selected examples.We focus our evaluations on fine-tuning at test-time for prompt-specific language modeling on the Pile dataset, and show that SIFT consistently outperforms Nearest Neighbor retrieval, with minimal computational overhead.Moreover, we show that our uncertainty estimates can predict the performance gain of test-time fine-tuning, and use this to develop an adaptive algorithm that invests test-time compute proportional to realized performance gains.We provide the activeft (Active Fine-Tuning) library which can be used as a drop-in replacement for Nearest Neighbor retrieval.

Large Language Models (LLMs) are increasingly being used in workflows involving generating content to be consumed by humans (e.g., marketing) and also in directly interacting with humans (e.g., through chatbots). The development of such systems that are capable of generating verifiably persuasive messages presents both opportunities and challenges for society. On the one hand, such systems could positively impact domains like advertising and social good, such as addressing drug addiction, and on the other, they could be misused for spreading misinformation and shaping political opinions. To channel LLMs' impact on society, we need to develop systems to measure and benchmark their persuasiveness. With this motivation, we introduce PersuasionBench and PersuasionArena, the first large-scale benchmark and arena containing a battery of tasks to automatically measure the simulative and generative persuasion abilities of large language models. We introduce transsuasion (trans = carrying across, suasion = the act of persuading), a novel task of transforming non-persuasive language into persuasive content while preserving other factors determining persuasiveness (sender, receiver, time, and channel). Our findings indicate that the simulative persuasion capabilities of LLMs are barely above random; however, their generative persuasion capabilities are much better. For instance, GPT-4o loses only 36% of the time when playing against the best human persuader. Further, we find that LLMs' persuasiveness correlates positively with model size, but smaller models can also be made to have a higher persuasiveness than much larger models. Notably, targeted training using synthetic and natural datasets significantly enhances smaller models' persuasive capabilities, challenging scale-dependent assumptions. Our findings carry key implications for both model developers and policymakers. For instance, while the EU AI Act and California's SB-1047 aim to regulate AI models based on the number of floating point operations, we demonstrate that simple metrics like this alone fail to capture the full scope of AI's societal impact. We invite the community to explore and contribute to PersuasionArena and PersuasionBench, available at behavior-in-the-wild.github.io/measure-persuasion, to advance our understanding of AI-driven persuasion and its societal implications.

The increasing sizes of large language models (LLMs) result in significant computational overhead and memory usage when adapting these models to specific tasks or domains. Various parameter-efficient fine-tuning (PEFT) methods have been devised to mitigate these challenges by training a small set of parameters for the task-specific updates of the model weights. Among PEFT methods, LoRA stands out for its simplicity and efficiency, inspiring the development of a series of variants. However, LoRA and its successors disregard the knowledge that is noisy or irrelevant to the targeted task, detrimentally impacting model performance and leading to suboptimality. To address this limitation, we introduce Knowledge-aware Singular-value Adaptation (KaSA), a PEFT method that leverages singular value decomposition (SVD) with knowledge-aware singular values to dynamically activate knowledge based on its relevance to the task at hand. We conduct extensive experiments across a range of LLMs on tasks spanning natural language understanding (NLU), generation (NLG), instruction following, and commonsense reasoning. The experimental results demonstrate that KaSA consistently outperforms FFT and 14 popular PEFT baselines across 16 benchmarks and 4 synthetic datasets, underscoring our method's efficacy and adaptability. The source code of our method is available at https://github.com/juyongjiang/KaSA.

Mechanism design in resource allocation studies dividing limited resources among self-interested agents whose satisfaction with the allocation depends on privately held utilities. We consider the problem in a payment-free setting, with the aim of maximizing social welfare while enforcing incentive compatibility (IC), i.e., agents cannot inflate allocations by misreporting their utilities. The well-known proportional fairness (PF) mechanism achieves the maximum possible social welfare but incurs an undesirably high exploitability (the maximum unilateral inflation in utility from misreport and a measure of deviation from IC). In fact, it is known that no mechanism can achieve the maximum social welfare and exact incentive compatibility (IC) simultaneously without the use of monetary incentives (Cole et al., 2013). Motivated by this fact, we propose learning an approximate mechanism that desirably trades off the competing objectives. Our main contribution is to design an innovative neural network architecture tailored to the resource allocation problem, which we name Regularized Proportional Fairness Network (RPF-Net). RPF-Net regularizes the output of the PF mechanism by a learned function approximator of the most exploitable allocation, with the aim of reducing the incentive for any agent to misreport. We derive generalization bounds that guarantee the mechanism performance when trained under finite and out-of-distribution samples and experimentally demonstrate the merits of the proposed mechanism compared to the state-of-the-art.

The PF mechanism acts as an important benchmark for comparing the social welfare of any mechanism. However, there exists no established way of computing its exploitability. The challenge here is that we need to find the maximizer of an optimization problem for which the gradient is only implicitly defined. We for the first time provide a systematic method for finding such (sub)gradients, which enables the evaluation of the exploitability of the PF mechanism through iterative (sub)gradient ascent.

In spite of the great potential of large language models (LLMs) across various tasks, their deployment on resource-constrained devices remains challenging due to their excessive computational and memory demands. Quantization has emerged as an effective solution by storing weights in reduced precision. However, utilizing low precisions (i.e.~2/3-bit) to substantially alleviate the memory-boundedness of LLM decoding, still suffers from prohibitive performance drop. In this work, we argue that existing approaches fail to explore the diversity in computational patterns, redundancy, and sensitivity to approximations of the different phases of LLM inference, resorting to a uniform quantization policy throughout.Instead, we propose a novel phase-aware method that selectively allocates precision during different phases of LLM inference, achieving both strong context extraction during prefill and efficient memory bandwidth utilization during decoding. To further address the memory-boundedness of the decoding phase, we introduce Progressive Mixed-Precision Decoding (PMPD), a technique that enables the gradual lowering of precision deeper in the generated sequence, together with a spectrum of precision-switching schedulers that dynamically drive the precision-lowering decisions in either task-adaptive or prompt-adaptive manner. Extensive evaluation across diverse language tasks shows that when targeting Nvidia GPUs, PMPD achieves 1.4$-$12.2$\times$ speedup in matrix-vector multiplications over fp16 models, while when targeting an LLM-optimized NPU, our approach delivers a throughput gain of 3.8$-$8.0$\times$ over fp16 models and up to 1.54$\times$ over uniform quantization approaches while preserving the output quality.

Direct Preference Optimization (DPO) has gained attention as an efficient alternative to reinforcement learning from human feedback (RLHF) for aligning large language models (LLMs) with human preferences. Despite its advantages, DPO suffers from a length bias, generating responses longer than those from the reference model. Existing solutions like SimPO and SamPO address this issue but uniformly treat the contribution of rewards across sequences, overlooking temporal dynamics. To this end, we propose an enhanced preference optimization method that incorporates a temporal decay factor controlled by a gamma parameter. This dynamic weighting mechanism adjusts the influence of each reward based on its position in the sequence, prioritizing earlier tokens that are more critical for alignment. By adaptively focusing on more relevant feedback, our approach mitigates overfitting to less pertinent data and remains responsive to evolving human preferences. Experimental results on several benchmarks show that our approach consistently outperforms vanilla DPO by 5.9-8.8 points on AlpacaEval 2 and 3.3-9.7 points on Arena-Hard across different model architectures and sizes. Furthermore, additional experiments on mathematical and reasoning benchmarks (MMLU, GSM8K, and MATH) confirm that our method enhances performance without compromising general capabilities. Our codebase would be available at \url{https://github.com/LotuSrc/D2PO}.

The Maximal Update Parametrization ($\mu$P) aims to make the optimal hyperparameters (HPs) of a model independent of its size, allowing them to be swept using a cheap proxy model rather than the full-size target model. We present a new scheme, u-$\mu$P, which improves upon $\mu$P by combining it with Unit Scaling, a method for designing models that makes them easy to train in low-precision. The two techniques have a natural affinity: $\mu$P ensures that the scale of activations is independent of model size, and Unit Scaling ensures that activations, weights and gradients begin training with a scale of one. This synthesis opens the door to a simpler scheme, whose default values are near-optimal. This in turn facilitates a more efficient sweeping strategy, with u-$\mu$P models reaching a lower loss than comparable $\mu$P models and working out-of-the-box in FP8.

Recent advances in structure-based drug design (SBDD) have produced surprising results, with models often generating molecules that achieve better Vina docking scores than actual ligands. However, these results are frequently overly optimistic due to the limitations of docking score accuracy and the challenges of wet-lab validation. While generated molecules may demonstrate high QED (drug-likeness) and SA (synthetic accessibility) scores, they often lack true drug-like properties or synthesizability. To address these limitations, we propose a model-level evaluation framework that emphasizes practical metrics aligned with real-world applications. Inspired by recent findings on the utility of generated molecules in ligand-based virtual screening, our framework evaluates SBDD models by their ability to produce molecules that effectively retrieve active compounds from chemical libraries via similarity-based searches. This approach provides a direct indication of therapeutic potential, bridging the gap between theoretical performance and real-world utility. Our experiments reveal that while SBDD models may excel in theoretical metrics like Vina scores, they often fall short in these practical metrics. By introducing this new evaluation strategy, we aim to enhance the relevance and impact of SBDD models for pharmaceutical research and development.

Pre-trained LLMs that are further trained with image data perform well on vision-language tasks. While adding images during a second training phase effectively unlocks this capability, it is unclear how much of a gain or loss this two-step pipeline gives over VLMs which integrate images earlier into the training process. To investigate this, we train models spanning various datasets, scales, image-text ratios, and amount of pre-training done before introducing vision tokens.We then fine-tune these models and evaluate their downstream performance on a suite of vision-language and text-only tasks.We find that pre-training with a mixture of image and text data allows models to perform better on vision-language tasks while maintaining strong performance on text-only evaluations.On an average of 6 diverse tasks, we find that for a 1B model, introducing visual tokens 80\% of the way through pre-training results in a 2\% average improvement over introducing visual tokens to a fully pre-trained model.

High-quality instruction data is critical for aligning large language models (LLMs). Although some models, such as Llama-3-Instruct, have open weights, their alignment data remain private, which hinders the democratization of AI. High human labor costs and a limited, predefined scope for prompting prevent existing open-source data creation methods from scaling effectively, potentially limiting the diversity and quality of public alignment datasets. Is it possible to synthesize high-quality instruction data at scale by extracting it directly from an aligned LLM? We present a self-synthesis method for generating large-scale alignment data named Magpie. Our key observation is that aligned LLMs like Llama-3-Instruct can generate a user query when we input only the pre-query templates up to the position reserved for user messages, thanks to their auto-regressive nature. We use this method to prompt Llama-3-Instruct and generate 4 million instructions along with their corresponding responses. We further introduce extensions of Magpie for filtering, generating multi-turn, preference optimization, domain-specific and multilingual datasets. We perform a comprehensive analysis of the Magpie-generated data. To compare Magpie-generated data with other public instruction datasets (e.g., ShareGPT, WildChat, Evol-Instruct, UltraChat, OpenHermes, Tulu-V2-Mix, GenQA), we fine-tune Llama-3-8B-Base with each dataset and evaluate the performance of the fine-tuned models. Our results indicate that using Magpie for supervised fine-tuning (SFT) solely can surpass the performance of previous public datasets utilized for both SFT and preference optimization, such as direct preference optimization with UltraFeedback. We also show that in some tasks, models supervised fine-tuned with Magpie perform comparably to the official Llama-3-8B-Instruct, despite the latter being enhanced with 10 million data points through SFT and subsequent preference optimization. This advantage is evident on alignment benchmarks such as AlpacaEval, ArenaHard, and WildBench.

Retrieval-Augmented Generation (RAG) has proven its effectiveness in mitigating hallucinations in Large Language Models (LLMs) by retrieving knowledge from external resources. To adapt LLMs for the RAG systems, current approaches use instruction tuning to optimize LLMs, improving their ability to utilize retrieved knowledge. This supervised fine-tuning (SFT) approach focuses on equipping LLMs to handle diverse RAG tasks using different instructions. However, it trains RAG modules to overfit training signals and overlooks the varying data preferences among agents within the RAG system. In this paper, we propose a Differentiable Data Rewards (DDR) method, which end-to-end trains RAG systems by aligning data preferences between different RAG modules. DDR works by collecting the rewards to optimize each agent in the RAG system with the rollout method, which prompts agents to sample some potential responses as perturbations, evaluates the impact of these perturbations on the whole RAG system, and subsequently optimizes the agent to produce outputs that improve the performance of the RAG system. Our experiments on various knowledge-intensive tasks demonstrate that DDR significantly outperforms the SFT method, particularly for LLMs with smaller-scale parameters that depend more on the retrieved knowledge. Additionally, DDR exhibits a stronger capability to align the data preference between RAG modules. The DDR method makes the generation module more effective in extracting key information from documents and mitigating conflicts between parametric memory and external knowledge. All codes are available at https://github.com/OpenMatch/RAG-DDR.

Large language models (LLMs) like GPT-4, DeepSeek-R1, and ReasonFlux have shown significant improvements in various reasoning tasks. However, smaller LLMs still struggle with complex mathematical reasoning because they fail to effectively identify and correct reasoning errors. Recent reflection-based methods aim to address these issues by enabling self-reflection and self-correction, but they still face challenges in independently detecting errors in their reasoning steps. To overcome these limitations, we propose SuperCorrect, a novel two-stage framework that uses a large teacher model to supervise and correct both the reasoning and reflection processes of a smaller student model. In the first stage, we extract hierarchical high-level and detailed thought templates from the teacher model to guide the student model in eliciting more fine-grained reasoning thoughts. In the second stage, we introduce cross-model collaborative direct preference optimization (DPO) to enhance the self-correction abilities of the student model by following the teacher's correction traces during training. This cross-model DPO approach teaches the student model to effectively locate and resolve erroneous thoughts with error-driven insights from the teacher model, breaking the bottleneck of its thoughts and acquiring new skills and knowledge to tackle challenging problems. Extensive experiments consistently demonstrate our superiority over previous methods. Notably, our SuperCorrect-7B model significantly surpasses powerful DeepSeekMath-7B by 7.8\%/5.3\% and Qwen2.5-Math-7B by 15.1\%/6.3\% on MATH/GSM8K benchmarks, achieving new SOTA performance among all 7B models. Code is available at: https://github.com/YangLing0818/SuperCorrect-llm

Aligning vision and language concepts at a finer level remains an essential topic of multimodal large language models (MLLMs), particularly for tasks such as referring and grounding. Existing methods, such as proxy encoding and geometry encoding genres, incorporate additional syntax to encode spatial information, imposing extra burdens when communicating between language with vision modules. In this study, we propose ClawMachine, offering a new methodology that explicitly notates each entity using token collectives—groups of visual tokens that collaboratively represent higher-level semantics. A hybrid perception mechanism is also explored to perceive and understand scenes from both discrete and continuous spaces. Our method unifies the prompt and answer of visual referential tasks without using additional syntax. By leveraging a joint vision-language vocabulary, ClawMachine integrates referring and grounding in an auto-regressive manner, demonstrating great potential with scaled up pre-training data. Experiments show that ClawMachine achieves superior performance on scene-level and referential understanding tasks with higher efficiency. It also exhibits the potential to integrate multi-source information for complex visual reasoning, which is beyond the capability of many MLLMs. Our code is available at https://github.com/martian422/ClawMachine.

We introduce the "Belief State Transformer", a next-token predictor that takes both a prefix and suffix as inputs, with a novel objective of predicting both the next token for the prefix and the previous token for the suffix. The Belief State Transformer effectively learns to solve challenging problems that conventional forward-only transformers struggle with, in a domain-independent fashion. Key to this success is learning a compact belief state that captures all relevant information necessary for accurate predictions.Empirical ablations show that each component of the model is essential in difficult scenarios where standard Transformers fall short. For the task of story writing with known prefixes and suffixes, our approach outperforms the Fill-in-the-Middle method for reaching known goals and demonstrates improved performance even when the goals are unknown. Altogether, the Belief State Transformer enables more efficient goal-conditioned decoding, better test-time inference, and high-quality text representations on small scale problems. Website: https://edwhu.github.io/bst-website

Solving high wavenumber Helmholtz equations is notoriously challenging. Traditional solvers have yet to yield satisfactory results, and most neural network methods struggle to accurately solve cases with extremely high wavenumbers within heterogeneous media. This paper presents an advanced multigrid-hierarchical AI solver, tailored specifically for high wavenumber Helmholtz equations. We adapt the MGCNN architecture to align with the problem setting and incorporate a novel Fourier neural network (FNN) to match the characteristics of Helmholtz equations. FNN, mathematically akin to the convolutional neural network (CNN), enables faster propagation of source influence during the solve phase, making it particularly suitable for handling large size, high wavenumber problems. We conduct supervised learning tests against numerous neural operator learning methods to demonstrate the superior learning capabilities of our solvers. Additionally, we perform scalability tests using an unsupervised strategy to highlight our solvers' significant speedup over the most recent specialized AI solver and AI-enhanced traditional solver for high wavenumber Helmholtz equations. We also carry out an ablation study to underscore the effectiveness of the multigrid hierarchy and the benefits of introducing FNN. Notably, our solvers exhibit optimal convergence of $\mathcal{O}(k)$ up to $k \approx 2000$.

The debate between self-interpretable models and post-hoc explanations for black-box models is central to Explainable AI (XAI). Self-interpretable models, such as concept-based networks, offer insights by connecting decisions to human-understandable concepts but often struggle with performance and scalability. Conversely, post-hoc methods like Shapley values, while theoretically robust, are computationally expensive and resource-intensive. To bridge the gap between these two lines of research, we propose a novel method that combines their strengths, providing theoretically guaranteed self-interpretability for black-box models without compromising prediction accuracy. Specifically, we introduce a parameter-efficient pipeline, AutoGnothi, which integrates a small side network into the black-box model, allowing it to generate Shapley value explanations without changing the original network parameters. This side-tuning approach significantly reduces memory, training, and inference costs, outperforming traditional parameter-efficient methods, where full fine-tuning serves as the optimal baseline. AutoGnothi enables the black-box model to predict and explain its predictions with minimal overhead. Extensive experiments show that AutoGnothi offers accurate explanations for both vision and language tasks, delivering superior computational efficiency with comparable interpretability.

Large Language Models (LLMs) have demonstrated strong reasoning capabilities in solving complex problems. However, current approaches primarily enhance reasoning through the elaboration of thoughts while neglecting the diversity of reasoning types. LLMs typically employ deductive reasoning, proceeding step-by-step from given conditions, which limits their exploration during problem-solving. Our analysis reveals that certain problems are exclusively solvable through specific reasoning strategies like inductive, abductive, or analogical reasoning. However, incorporating diverse reasoning approaches presents two key challenges: identifying the appropriate reasoning type for each problem and exploiting this approach during problem-solving. Therefore, we propose the TypedThinker that predicts suitable reasoning types based on the problem and their previous effectiveness and provides relevant demonstrations to guide LLMs in applying these strategies. Experimental results show significant improvements across multiple benchmarks, with performance gains of 3.4\% for Mistral 7B, 6.5\% for LLaMA3 8B, and 7\% for Qwen 2 7B on logical and mathematical reasoning tasks. TypedThinker enhances LLM reasoning without requiring knowledge distillation from larger models. It can be integrated into more advanced systems like GPT-4o or specialized models like MetaMath to diversify their reasoning approaches and improve their problem-solving capabilities.

Models that rely on subword tokenization have significant drawbacks, such as sensitivity to character-level noise like spelling errors and inconsistent compression rates across different languages and scripts. While character- or byte-level models like ByT5 attempt to address these concerns, they have not gained widespread adoption—processing raw byte streams without tokenization results in significantly longer sequence lengths, making training and inference inefficient. This work introduces MrT5 (MergeT5), a more efficient variant of ByT5 that integrates a token deletion mechanism in its encoder to dynamically shorten the input sequence length. After processing through a fixed number of encoder layers, a learned delete gate determines which tokens are to be removed and which are to be retained for subsequent layers. MrT5 effectively "merges" critical information from deleted tokens into a more compact sequence, leveraging contextual information from the remaining tokens. In continued pre-training experiments, we find that MrT5 can achieve significant gains in inference runtime with minimal effect on performance, as measured by bits-per-byte. Additionally, with multilingual training, MrT5 adapts to the orthographic characteristics of each language, learning language-specific compression rates. Furthermore, MrT5 shows comparable accuracy to ByT5 on downstream evaluations such as XNLI, TyDi QA, and character-level tasks while reducing sequence lengths by up to 75%. Our approach presents a solution to the practical limitations of existing byte-level models.

Large Vision-Language Models (LVLMs) have demonstrated remarkable capabilities across multimodal tasks such as visual perception and reasoning, leading to good performance on various multimodal evaluation benchmarks. However, these benchmarks keep a static nature and overlap with the pre-training data, resulting in fixed complexity constraints and data contamination issues. This raises the concern regarding the validity of the evaluation. To address these two challenges, we introduce a dynamic multimodal evaluation protocol called Vision-Language Bootstrapping (VLB). VLB provides a robust and comprehensive assessment for LVLMs with reduced data contamination and flexible complexity. To this end, VLB dynamically generates new visual question-answering samples through a multimodal bootstrapping module that modifies both images and language, while ensuring that newly generated samples remain consistent with the original ones by a judge module. By composing various bootstrapping strategies, VLB offers dynamic variants of existing benchmarks with diverse complexities, enabling the evaluation to co-evolve with the ever-evolving capabilities of LVLMs. Extensive experimental results across multiple benchmarks, including SEEDBench, MMBench, and MME, show that VLB significantly reduces data contamination and exposes performance limitations of LVLMs.

The ``arms race'' of Large Language Models (LLMs) demands new benchmarks to examine their progresses. In this paper, we introduce GraphArena, a benchmarking tool designed to evaluate LLMs on real-world graph computational problems. It offers a suite of four polynomial-time tasks (e.g., Shortest Distance) and six NP-complete challenges (e.g., Traveling Salesman Problem). GraphArena features a rigorous evaluation framework that classifies LLM outputs as correct, suboptimal (feasible but not optimal), hallucinatory (properly formatted but infeasible), or missing. Evaluation of over 10 LLMs reveals that even top-performing LLMs struggle with larger, more complex graph problems and exhibit hallucination issues. We further explore four potential solutions to address this issue and improve LLMs on graph computation, including chain-of-thought prompting, instruction tuning, code writing, and scaling test-time compute, each demonstrating unique strengths and limitations. GraphArena complements the existing LLM benchmarks and is open-sourced at https://github.com/squareRoot3/GraphArena.

Augmenting the multi-step reasoning abilities of Large Language Models (LLMs) has been a persistent challenge. Recently, verification has shown promise in improving solution consistency by evaluating generated outputs. However, current verification approaches suffer from sampling inefficiencies, requiring a large number of samples to achieve satisfactory performance. Additionally, training an effective verifier often depends on extensive process supervision, which is costly to acquire. In this paper, we address these limitations by introducing a novel verification method based on Twisted Sequential Monte Carlo (TSMC). TSMC sequentially refines its sampling effort to focus exploration on promising candidates, resulting in more efficient generation of high-quality solutions. We apply TSMC to LLMs by estimating the expected future rewards at partial solutions. This approach results in a more straightforward training target that eliminates the need for step-wise human annotations. We empirically demonstrate the advantages of our method across multiple math benchmarks, and also validate our theoretical analysis of both our approach and existing verification methods.

Reinforcement Learning from Human Feedback (RLHF) is a crucial technique for aligning language models with human preferences and is a key factor in the success of modern conversational models like GPT-4, ChatGPT, and Llama 2. A significant challenge in employing RLHF lies in training a reliable RM, which relies on high-quality labels. Typically, these labels are provided by human experts or a stronger AI, both of which can be costly and introduce bias that may affect the language model's responses. As models improve, human input may become less effective in enhancing their performance. This paper explores the potential of using the RM itself to generate additional training data for a more robust RM. Our experiments demonstrate that reinforcement learning from self-feedback outperforms baseline approaches.We conducted extensive experiments with our approach on multiple datasets, such as HH-RLHF and UltraFeedback, and models including Mistral and Llama 3, comparing it against various baselines. Our results indicate that, even with a limited amount of human-labeled data, learning from self-feedback can robustly enhance the performance of the RM, thereby improving the capabilities of large language models.

A popular approach to building agents using Language Models (LMs) involves iteratively prompting the LM, reflecting on its outputs, and updating the input prompts until the desired task is achieved. However, our analysis reveals two key shortcomings in the existing methods: $(i)$ limited exploration of the decision space due to repetitive reflections, which result in redundant inputs, and $(ii)$ an inability to leverage insights from previously solved tasks. To address these issues, we introduce DoT (Diversity of Thoughts), a novel framework that a) explicitly reduces redundant reflections to enhance decision-space exploration, and b) incorporates a task-agnostic memory component to enable knowledge retrieval from previously solved tasks—unlike current approaches that operate in isolation for each task. Through extensive experiments on a suite of programming benchmarks (HumanEval, MBPP, and LeetCodeHardGym) using a variety of LMs, DoT demonstrates up to a $\textbf{10}$% improvement in Pass@1 while maintaining cost-effectiveness. Furthermore, DoT is modular by design. For instance, when the diverse reflection module of DoT is integrated with existing methods like Tree of Thoughts (ToT), we observe a significant $\textbf{13}$% improvement on Game of 24 (one of the main benchmarks of ToT), highlighting the broad applicability and impact of our contributions across various reasoning tasks.

Jailbreak backdoor attacks on LLMs have garnered attention for their effectiveness and stealth. However, existing methods rely on the crafting of poisoned datasets and the time-consuming process of fine-tuning. In this work, we propose JailbreakEdit, a novel jailbreak backdoor injection method that exploits model editing techniques to inject a universal jailbreak backdoor into safety-aligned LLMs with minimal intervention in minutes. JailbreakEdit integrates a multi-node target estimation to estimate the jailbreak space, thus creating shortcuts from the backdoor to this estimated jailbreak space that induce jailbreak actions. Our attack effectively shifts the models' attention by attaching strong semantics to the backdoor, enabling it to bypass internal safety mechanisms. Experimental results show that JailbreakEdit achieves a high jailbreak success rate on jailbreak prompts while preserving generation quality, and safe performance on normal queries. Our findings underscore the effectiveness, stealthiness, and explainability of JailbreakEdit, emphasizing the need for more advanced defense mechanisms in LLMs.

Generating physically feasible dynamics in a data-driven context is challenging, especially when adhering to physical priors expressed in specific equations or formulas. Existing methodologies often overlook the integration of ''physical priors'', resulting in violation of basic physical laws and suboptimal performance. In this paper, we introduce a novel framework that seamlessly incorporates physical priors into diffusion-based generative models to address this limitation. Our approach leverages two categories of priors: 1) distributional priors, such as roto-translational invariance, and 2) physical feasibility priors, including energy and momentum conservation laws and PDE constraints. By embedding these priors into the generative process, our method can efficiently generate physically realistic dynamics, encompassing trajectories and flows. Empirical evaluations demonstrate that our method produces high-quality dynamics across a diverse array of physical phenomena with remarkable robustness, underscoring its potential to advance data-driven studies in AI4Physics. Our contributions signify a substantial advancement in the field of generative modeling, offering a robust solution to generate accurate and physically consistent dynamics.

Multimodal AI has the potential to significantly enhance document-understanding tasks, such as processing receipts, understanding workflows, extracting data from documents, and summarizing reports. Code generation tasks that require long-structured outputs can also be enhanced by multimodality. Despite this, their use in commercial applications is often limited due to limited access to relevant training data and restrictive licensing, which hinders open access. To address these limitations, we introduce BigDocs-7.5M, a high-quality, open-access dataset comprising 7.5 million multimodal documents across 30 tasks. We use an efficient data curation process to ensure that our data is high quality and license-permissive. Our process emphasizes accountability, responsibility, and transparency through filtering rules, traceable metadata, and careful content analysis. Additionally, we introduce BigDocs-Bench,, a benchmark suite with 10 novel tasks where we carefully create datasets that reflect real-world use cases involving reasoning over Graphical User Interfaces (GUI) and code generation from images. Our experiments show that training with BigDocs-Bench, improves average performance up to 25.8% over closed-source GPT-4o in document reasoning and structured output tasks such as Screenshot2HTML or Image2Latex generation. Finally, human evaluations revealed that participants preferred the outputs from models trained with BigDocs over those from GPT-4o. This suggests that BigDocs can help both academics and the open-source community utilize and improve AI tools to enhance multimodal capabilities and document reasoning.

This work is about estimating when a conditional generative model (CGM) can solve an in-context learning (ICL) problem. An in-context learning (ICL) problem comprises a CGM, a dataset, and a prediction task. The CGM could be a multi-modal foundation model; the dataset, a collection of patient histories, test results, and recorded diagnoses; and the prediction task to communicate a diagnosis to a new patient. A Bayesian interpretation of ICL assumes that the CGM computes a posterior predictive distribution over an unknown Bayesian model defining a joint distribution over latent explanations and observable data. From this perspective, Bayesian model criticism is a reasonable approach to assess the suitability of a given CGM for an ICL problem. However, such approaches---like posterior predictive checks (PPCs)---often assume that we can sample from the likelihood and posterior defined by the Bayesian model, which are not explicitly given for contemporary CGMs. To address this, we show when ancestral sampling from the predictive distribution of a CGM is equivalent to sampling datasets from the posterior predictive of the assumed Bayesian model. Then we develop the generative predictive $p$-value, which enables PPCs and their cousins for contemporary CGMs. The generative predictive $p$-value can be used in a statistical decision procedure to determine when the model is appropriate for an ICL problem. Our method only requires generating queries and responses from a CGM and evaluating its response log probability. Using large language models, we empirically evaluate our method on tasks involving tabular data, imaging data, and natural language data.

Deploying long-context large language models (LLMs) is essential but poses significant computational and memory challenges.Caching all Key and Value (KV) states across all attention heads consumes substantial memory.Existing KV cache pruning methods either damage the long-context capabilities of LLMs or offer only limited efficiency improvements.In this paper, we identify that only a fraction of attention heads, a.k.a, Retrieval Heads, are critical for processing long contexts and require full attention across all tokens.In contrast, all other heads, which primarily focus on recent tokens and attention sinks—referred to as Streaming Heads—do not require full attention.Based on this insight, we introduce DuoAttention, a framework that only applies a full KV cache to retrieval heads while using a light-weight, constant-length KV cache for streaming heads, which reduces both LLM's decoding and pre-filling memory and latency without compromising its long-context abilities.DuoAttention uses a lightweight, optimization-based algorithm with synthetic data to identify retrieval heads accurately.Our method significantly reduces long-context inference memory by up to 2.55$\times$ for MHA and 1.67$\times$ for GQA models while speeding up decoding by up to 2.18$\times$ and 1.50$\times$ and accelerating pre-filling by up to 1.73$\times$ and 1.63$\times$ for MHA and GQA models, respectively, with minimal accuracy loss compared to full attention.Notably, combined with quantization, DuoAttention enables Llama-3-8B decoding with 3.33 million context length measured on a single A100 GPU. Code is provided in https://github.com/mit-han-lab/duo-attention.

Low-rank decomposition has emerged as a vital tool for enhancing parameter efficiency in neural network architectures, gaining traction across diverse applications in machine learning. These techniques significantly lower the number of parameters, striking a balance between compactness and performance. However, a common challenge has been the compromise between parameter efficiency and the accuracy of the model, where reduced parameters often lead to diminished accuracy compared to their full-rank counterparts. In this work, we propose a novel theoretical framework that integrates a sinusoidal function within the low-rank decomposition process. This approach not only preserves the benefits of the parameter efficiency characteristic of low-rank methods but also increases the decomposition's rank, thereby enhancing model performance. Our method proves to be a plug in enhancement for existing low-rank models, as evidenced by its successful application in Vision Transformers (ViT), Large Language Models (LLMs), Neural Radiance Fields (NeRF) and 3D shape modelling.

This work investigates the selection of high-quality pre-training data from massive corpora to enhance LMs' capabilities for downstream usage. We formulate data selection as a generalized Optimal Control problem, which can be solved theoretically by Pontryagin's Maximum Principle (PMP), yielding a set of necessary conditions that characterize the relationship between optimal data selection and LM training dynamics.Based on these theoretical results, we introduce PMP-based Data Selection (PDS), a framework that approximates optimal data selection by solving the PMP conditions. In our experiments, we adopt PDS to select data from CommmonCrawl and show that the PDS-selected corpus accelerates the learning of LMs and constantly boosts their performance on a wide range of downstream tasks across various model sizes.Moreover, the benefits of PDS extend to ~400B models trained on ~10T tokens, as evidenced by the extrapolation of the test loss curves according to the Scaling Laws.PDS also improves data utilization when the pre-training data is limited, by reducing the data demand by 1.8 times, which helps mitigate the quick exhaustion of available web-crawled corpora. Our code, model, and data can be found at https://github.com/microsoft/LMOps/tree/main/data_selection.

We propose MoE-F — a formalized mechanism for combining N pre-trained expert Large Language Models (LLMs) in online time-series prediction tasks by adaptively forecasting the best weighting of LLM predictions at every time step. Our mechanism leverages the conditional information in each expert's running performance to forecast the best combination of LLMs for predicting the time series in its next step. Diverging from static (learned) Mixture of Experts (MoE) methods, our approach employs time-adaptive stochastic filtering techniques to combine experts. By framing the expert selection problem as a finite state-space, continuous-time Hidden Markov model (HMM), we can leverage the Wohman-Shiryaev filter. Our approach first constructs N parallel filters corresponding to each of the N individual LLMs. Each filter proposes its best combination of LLMs, given the information that they have access to. Subsequently, the N filter outputs are optimally aggregated to maximize their robust predictive power, and this update is computed efficiently via a closed-form expression, thus generating our ensemble predictor.Our contributions are:- (I) the MoE-F algorithm — deployable as a plug-and-play filtering harness,- (II) theoretical optimality guarantees of the proposed filtering-based gating algorithm (via optimality guarantees for its parallel Bayesian filtering and its robust aggregation steps), and- (III) empirical evaluation and ablative results using state-of-the-art foundational and MoE LLMs on a real-world Financial Market Movement task where MoE-F attains a remarkable 17% absolute and 48.5% relative F1 measure improvement over the next best performing individual LLM expert predicting short-horizon market movement based on streaming news. Further, we provide empirical evidence of substantial performance gains in applying MoE-F over specialized models in the long-horizon time-series forecasting domain. Code available on github: https://github.com/raeidsaqur/moe-f

This paper aims to address the challenge of hallucinations in Multimodal Large Language Models (MLLMs) particularly for dense image captioning tasks. To tackle the challenge, we identify the current lack of a metric that finely measures the caption quality in concept level. We hereby introduce HalFscore, a novel metric built upon the language graph and is designed to evaluate both the accuracy and completeness of dense captions at agranular level. Additionally, we identify the root cause of hallucination as the model's over-reliance on its language prior. To address this, we propose PerturboLLaVA, which reduces the model's reliance on the language prior by incorporating adversarially perturbed text during training. This method enhances the model's focus on visual inputs, effectively reducing hallucinations and producing accurate, image-grounded descriptions without incurring additional computational overhead. PerturboLLaVA significantly improves the fidelity of generated captions, outperforming existing approaches in handling multimodal hallucinations and achieving improved performance across general multimodal benchmarks.

Handling long-context inputs is crucial for large language models (LLMs) in tasks such as extended conversations, document summarization, and many-shot in-context learning. While recent approaches have extended the context windows of LLMs and employed perplexity (PPL) as a standard evaluation metric, PPL has proven unreliable for assessing long-context capabilities. The underlying cause of this limitation has remained unclear. In this work, we provide a comprehensive explanation for this issue. We find that PPL overlooks key tokens, which are essential for long-context understanding, by averaging across all tokens and thereby obscuring the true performance of models in long-context scenarios. To address this, we propose \textbf{LongPPL}, a novel metric that focuses on key tokens by employing a long-short context contrastive method to identify them. Our experiments demonstrate that LongPPL strongly correlates with performance on various long-context benchmarks (e.g., Pearson correlation of -0.96), significantly outperforming traditional PPL in predictive accuracy. Additionally, we introduce \textbf{LongCE} (Long-context Cross-Entropy) loss, a re-weighting strategy for fine-tuning that prioritizes key tokens, leading to consistent improvements across diverse benchmarks. In summary, these contributions offer deeper insights into the limitations of PPL and present effective solutions for accurately evaluating and enhancing the long-context capabilities of LLMs. Code is available at https://github.com/PKU-ML/LongPPL.

As large language models (LLMs) start interacting with each other and generating an increasing amount of text online, it becomes crucial to better understand how information is transformed as it passes from one LLM to the next. While significant research has examined individual LLM behaviors, existing studies have largely overlooked the collective behaviors and information distortions arising from iterated LLM interactions. Small biases, negligible at the single output level, risk being amplified in iterated interactions, potentially leading the content to evolve towards attractor states. In a series of telephone game experiments, we apply a transmission chain design borrowed from the human cultural evolution literature: LLM agents iteratively receive, produce, and transmit texts from the previous to the next agent in the chain. By tracking the evolution of text toxicity, positivity, difficulty, and length across transmission chains, we uncover the existence of biases and attractors, and study their dependence on the initial text, the instructions, language model, and model size. For instance, we find that more open-ended instructions lead to stronger attraction effects compared to more constrained tasks. We also find that different text properties display different sensitivity to attraction effects, with toxicity leading to stronger attractors than length. These findings highlight the importance of accounting for multi-step transmission dynamics and represent a first step towards a more comprehensive understanding of LLM cultural dynamics.

Large language models (LLMs) have demonstrated significant potential in advancing various fields of research and society. However, the current community of LLMs overly focuses on benchmarks for analyzing specific foundational skills (e.g. mathematics and code generation), neglecting an all-round evaluation of the computer science field. To bridge this gap, we introduce CS-Bench, the first multilingual (English, Chinese, French, German) benchmark dedicated to evaluating the performance of LLMs in computer science. CS-Bench comprises approximately 10K meticulously curated test samples, covering 26 subfields across 4 key areas of computer science, encompassing various task forms and divisions of knowledge and reasoning. Utilizing CS-Bench, we conduct a comprehensive evaluation of over 30 mainstream LLMs, revealing the relationship between CS performance and model scales. We also quantitatively analyze the reasons for failures in existing LLMs and highlight directions for improvements, including knowledge supplementation and CS-specific reasoning. Further cross-capability experiments show a high correlation between LLMs' capabilities in computer science and their abilities in mathematics and coding. Moreover, expert LLMs specialized in mathematics and coding also demonstrate strong performances in several CS subfields. Looking ahead, we envision CS-Bench serving as a cornerstone for LLM applications in the CS field and paving new avenues in assessing LLMs' diverse reasoning capabilities. Our project homepage is available at https://csbench.github.io/.

Weather forecasting has seen a shift in methods from numerical simulations to data-driven systems. While initial research in the area focused on deterministic forecasting, recent works have used diffusion models to produce skillful ensemble forecasts. These models are trained on a single forecasting step and rolled out autoregressively. However, they are computationally expensive and accumulate errors for high temporal resolution due to the many rollout steps. We address these limitations with Continuous Ensemble Forecasting, a novel and flexible method for sampling ensemble forecasts in diffusion models. The method can generate temporally consistent ensemble trajectories completely in parallel, with no autoregressive steps. Continuous Ensemble Forecasting can also be combined with autoregressive rollouts to yield forecasts at an arbitrary fine temporal resolution without sacrificing accuracy. We demonstrate that the method achieves competitive results for global weather forecasting with good probabilistic properties.

Direct Preference Optimization (DPO) has emerged as a more computationally efficient alternative to Reinforcement Learning from Human Feedback (RLHF) with Proximal Policy Optimization (PPO), eliminating the need for reward models and online sampling. Despite these benefits, DPO and its variants remain sensitive to hyper-parameters and prone to instability, particularly on mathematical datasets. We argue that these issues arise from the unidirectional likelihood-derivative negative feedback inherent in the log-likelihood loss function.To address this, we propose a novel LLM alignment loss that establishes a stable Bidirectional Negative Feedback (BNF) during optimization. Our proposed BNF loss eliminates the need for pairwise contrastive losses and does not require any extra tunable hyper-parameters or pairwise preference data, streamlining the alignment pipeline to be as simple as supervised fine-tuning.We conduct extensive experiments across two challenging QA benchmarks and four reasoning benchmarks. The experimental results show that BNF achieves comparable performance to the best methods on QA benchmarks, while its performance decrease on the four reasoning benchmarks is significantly lower compared to the best methods, thus striking a better balance between value alignment and reasoning ability. In addition, we further validate the performance of BNF on non-pairwise datasets, and conduct in-depth analysis of log-likelihood and logit shifts across different preference optimization methods.We will release all the source code, checkpoints, and datasets on GitHub.

Long-context Large Language Models (LLMs) have enabled numerous downstream applications but also introduced significant challenges related to computational and memory efficiency. To address these challenges, optimizations for long-context inference have been developed, centered around the KV cache. However, existing benchmarks often evaluate in single-request, neglecting the full lifecycle of the KV cache in real-world use. This oversight is particularly critical, as KV cache reuse has become widely adopted in LLMs inference frameworks, such as vLLM and SGLang, as well as by LLM providers, including OpenAI, Microsoft, Google, and Anthropic. To address this gap, we introduce SCBENCH (SharedContextBENCH), a comprehensive benchmark for evaluating long-context methods from a KV cache centric perspective: 1) KV cache generation, 2) KV cache compression, 3) KV cache retrieval, and 4) KV cache loading. Specifically, SCBench uses test examples with shared context, ranging 12 tasks with two shared context modes, covering four categories of long-context capabilities: string retrieval, semantic retrieval, global information, and multi-task. With SCBench, we provide an extensive KV cache-centric analysis of eight categories long-context solutions, including Gated Linear RNNs (Codestal-Mamba), Mamba-Attention hybrids (Jamba-1.5-Mini), and efficient methods such as sparse attention, KV cache dropping, quantization, retrieval, loading, and prompt compression. The evaluation is conducted on six Transformer-based long-context LLMs: Llama-3.1-8B/70B, Qwen2.5-72B/32B, Llama-3-8B-262K, and GLM-4-9B. Our findings show that sub-O(n) memory methods suffer in multi-turn scenarios, while sparse encoding with O(n) memory and sub-O(n^2) pre-filling computation perform robustly. Dynamic sparsity yields more expressive KV caches than static patterns, and layer-level sparsity in hybrid architectures reduces memory usage with strong performance. Additionally, we identify attention distribution shift issues in long-generation scenarios.

Prompt Tuning (PT) has emerged as a promising Parameter-Efficient Fine-Tuning (PEFT) approach by appending trainable continuous prompt vectors to the input, maintaining competitive performance with significantly fewer trainable parameters. While PT has shown effectiveness in enhancing task performance, particularly for classification tasks, its application to complex reasoning tasks has been largely overlooked. Our investigation reveals that PT provides limited improvement and may even degrade performance in reasoning tasks. This phenomenon suggests that soft prompts can positively impact certain instances while negatively affecting others, particularly during the latter stages of reasoning.To address these challenges, we propose a novel method called Dynamic Prompt Corruption (DPC), which seeks to optimize the use of soft prompts in reasoning tasks. DPC dynamically adjusts the influence of soft prompts based on their impact on the reasoning process. Specifically, it involves two key components: Dynamic Trigger and Dynamic Corruption. Dynamic Trigger measures the influence of soft prompts, determining whether their impact is beneficial or detrimental. Dynamic Corruption mitigates the negative effects of soft prompts by selectively masking key tokens that interfere with the reasoning process.We validate our approach through extensive experiments on various large language models (LLMs) and reasoning tasks, including GSM8K, MATH, and AQuA. The results demonstrate that Dynamic Prompt Corruption consistently improves the performance of LLMs, achieving 4\%-8\% accuracy gains compared to standard prompt tuning. These findings highlight the effectiveness of our approach and its potential to enhance complex reasoning in LLMs.

We introduce OBI-Bench, a holistic benchmark crafted to systematically evaluate large multi-modal models (LMMs) on whole-process oracle bone inscriptions (OBI) processing tasks demanding expert-level domain knowledge and deliberate cognition. OBI-Bench includes 5,523 meticulously collected diverse-sourced images, covering five key domain problems: recognition, rejoining, classification, retrieval, and deciphering. These images span centuries of archaeological findings and years of research by front-line scholars, comprising multi-stage font appearances from excavation to synthesis, such as original oracle bone, inked rubbings, oracle bone fragments, cropped single characters, and handprinted characters. Unlike existing benchmarks, OBI-Bench focuses on advanced visual perception and reasoning with OBI-specific knowledge, challenging LMMs to perform tasks akin to those faced by experts. The evaluation of 6 proprietary LMMs as well as 17 open-source LMMs highlights the substantial challenges and demands posed by OBI-Bench. Even the latest versions of GPT-4o, Gemini 1.5 Pro, and Qwen-VL-Max are still far from public-level humans in some fine-grained perception tasks. However, they perform at a level comparable to untrained humans in deciphering tasks, indicating remarkable capabilities in offering new interpretative perspectives and generating creative guesses. We hope OBI-Bench can facilitate the community to develop domain-specific multi-modal foundation models towards ancient language research and delve deeper to discover and enhance these untapped potentials of LMMs.

The emergence of in-context learning (ICL) is potentially attributed to two major abilities: task recognition (TR) for recognizing the task from demonstrations and utilizing pre-trained priors, and task learning (TL) for learning from demonstrations. However, relationships between the two abilities and how such relationships affect the emergence of ICL is unclear. In this paper, we take the first step by examining the pre-training dynamics of the emergence of ICL. With carefully designed metrics, we find that these two abilities are, in fact, competitive during pre-training. Moreover, we observe a negative correlation between the competition and the performance of ICL. Further analysis of common pre-training factors (i.e., model size, dataset size, and data curriculum) demonstrates possible ways to regulate the competition. Based on these insights, we propose a simple yet effective method to better integrate these two abilities for ICL at inference time. Through adaptive ensemble learning, the performance of ICL can be significantly boosted, enabling two small models to outperform a larger one with more than twice the parameters.

We propose a Competitive Low-Rank Adaptation (ComLoRA) framework to address the limitations of the LoRA method, which either lacks capacity with a single rank-$r$ LoRA or risks inefficiency and overfitting with a larger rank-$Kr$ LoRA, where $K$ is an integer larger than 1. The proposed ComLoRA method initializes $K$ distinct LoRA components, each with rank $r$, and allows them to compete during training. This competition drives each LoRA component to outperform the others, improving overall model performance. The best-performing LoRA is selected based on validation metrics, ensuring that the final model outperforms a single rank-$r$ LoRA and matches the effectiveness of a larger rank-$Kr$ LoRA, all while avoiding extra computational overhead during inference. To the best of our knowledge, this is the first work to introduce and explore competitive learning in the context of LoRA optimization. The ComLoRA's code is available at https://github.com/hqsiswiliam/comlora.

Large language models (LLMs), through pretraining on extensive corpora, encompass rich semantic knowledge and exhibit the potential for efficient adaptation to diverse downstream tasks. However, the intrinsic mechanisms underlying LLMs remain unexplored, limiting the efficacy of applying these models to downstream tasks. In this paper, we explore the intrinsic mechanisms of LLMs from the perspective of knowledge circuits. Specifically, considering layer dependencies, we propose a layer-conditioned locating algorithm to identify a series of attention heads, which is a knowledge circuit of some tasks. Experiments demonstrate that simply masking a small portion of attention heads in the knowledge circuit can significantly reduce the model's ability to make correct predictions. This suggests that the knowledge flow within the knowledge circuit plays a critical role when the model makes a correct prediction. Inspired by this observation, we propose a novel parameter-efficient fine-tuning method called HeadMap, which maps the activations of these critical heads in the located knowledge circuit to the residual stream by two linear layers, thus enhancing knowledge flow from the knowledge circuit in the residual stream. Extensive experiments conducted on diverse datasets demonstrate the efficiency and efficacy of the proposed method. Our code is available at https://github.com/XuehaoWangFi/HeadMap.

Large language models (LLMs) have been shown to exhibit emergent abilities in some downstream tasks, where model performance stagnates at first and then improves sharply and unpredictably with scale beyond a threshold. In this work, we investigate the phenomenon by grouping questions based on difficulty level and provide a possible explanation for emergent abilities. Specifically, we observe U-shaped scaling for hard questions and inverted-U scaling followed by steady improvement for easy questions. The two scaling patterns initially offset each other, causing stagnant overall performance. The performance starts to soar when the scaling pattern of easy questions reverts from inverse to standard scaling, leading to emergent abilities. Based on this finding, we propose a simple yet effective pipeline, called Slice-and-Sandwich, to predict the emergence threshold and model performance beyond the threshold. Our code is publicly available at https://github.com/tony10101105/ExpEmergence.

As large language models (LLMs) grow more powerful, they also become more difficult to trust. They could be either aligned with human intentions, or exhibit "subversive misalignment" -- introducing subtle errors that bypass safety checks. Although individual errors may not immediately cause harm, each increases the risk of an eventual safety failure. With this uncertainty, model deployment often grapples with the tradeoff between ensuring safety and harnessing the capabilities of untrusted models. In this work, we introduce the ``Diffuse Risk Management'' problem, aiming to balance the average-case safety and usefulness in the deployment of untrusted models over a large sequence of tasks. We approach this problem by developing a two-level framework: the single-task level (micro-protocol) and the whole-scenario level (macro-protocol). At the single-task level, we develop various \textit{micro}-protocols that use a less capable, but extensively tested (trusted) model to harness and monitor the untrusted model. At the whole-scenario level, we find an optimal \textit{macro}-protocol that uses an adaptive estimate of the untrusted model's risk to choose between micro-protocols. To evaluate the robustness of our method, we follow \textit{control evaluations} in a code generation testbed, which involves a red team attempting to generate subtly backdoored code with an LLM whose deployment is safeguarded by a blue team. Experiment results show that our approach retains 99.6\% usefulness of the untrusted model while ensuring near-perfect safety, significantly outperforming existing deployment methods. Our approach also demonstrates robustness when the trusted and untrusted models have a large capability gap. Our findings demonstrate the promise of managing diffuse risks in the deployment of increasingly capable but untrusted LLMs.

Zeolites are crystalline porous materials that have been widely utilized in petrochemical industries as well as sustainable chemistry areas. Synthesis of zeolites often requires small molecules termed Organic Structure Directing Agents (OSDAs), which are critical in forming the porous structure. Molecule generation models can aid the design of OSDAs, but they are limited by single functionality and lack of interactivity. Meanwhile, large language models (LLMs) such as GPT-4, as general-purpose artificial intelligence systems, excel in instruction comprehension, logical reasoning, and interactive communication. However, LLMs lack in-depth chemistry knowledge and first-principle computation capabilities, resulting in uncontrollable outcomes even after fine-tuning. In this paper, we propose OSDA Agent, an interactive OSDA design framework that leverages LLMs as the brain, coupled with computational chemistry tools. The OSDA Agent consists of three main components: the Actor, responsible for generating potential OSDA structures; the Evaluator, which assesses and scores the generated OSDAs using computational chemistry tools; and the Self-reflector, which produces reflective summaries based on the Evaluator's feedback to refine the Actor's subsequent outputs. Experiments on representative zeolite frameworks show the generation-evaluation-reflection-refinement workflow can perform de novo design of OSDAs with superior generation quality than the pure LLM model, generating candidates consistent with experimentally validated OSDAs and optimizing known OSDAs.

Powder X-ray diffraction (XRD) patterns are highly effective for crystal identification and play a pivotal role in materials discovery. While machine learning (ML) has advanced the analysis of powder XRD patterns, progress has been constrained by the limited availability of training data and established benchmarks. To address this, we introduce SimXRD, the largest open-source simulated XRD pattern dataset to date, aimed at accelerating the development of crystallographic informatics. We developed a novel XRD simulation method that incorporates comprehensive physical interactions, resulting in a high-fidelity database. SimXRD comprises 4,065,346 simulated powder XRD patterns, representing 119,569 unique crystal structures under 33 simulated conditions that reflect real-world variations. We benchmark 21 sequence models in both in-library and out-of-library scenarios and analyze the impact of class imbalance in long-tailed crystal label distributions. Remarkably, we find that: (1) current neural networks struggle with classifying low-frequency crystals, particularly in out-of-library situations; (2) models trained on SimXRD can generalize to real experimental data.

We introduce Enhancing Graph of Thoughts (EGoT), a method designed to enhance the performance of large language models (LLMs) on complex reasoning tasks. EGoT automates the process of generating accurate responses using given data and a base prompt. The process consists of several steps: It obtains an initial response from the answering node using the base prompt. Evaluation node evaluates the response and generates reasoning for it, utilizing the score's probabilities to enhance evaluation accuracy. The reasoning from both the answering node and the evaluation node is aggregated to identify the problem in the response. This aggregated reasoning is incorporated into the base prompt to obtain an enhanced response. These steps are organized in a graph architecture, where the final leaf nodes are merged to produce a final response. As the graph descends, the temperature is lowered using Cosine Annealing and scoring, to explore diverse responses with earlier nodes and to focus on precise responses with later nodes. The minimum temperature in Cosine Annealing is adjusted based on scoring, ensuring that nodes with low scores continue to explore diverse responses, while those with high scores confirm accurate responses. In sorting 256 elements using GPT-4o mini, EGoT performs 88.31\% accuracy, while GoT (Graph of Thoughts) achieves 84.37\% accuracy. In the frozen lake problem using GPT-4o, EGoT averages 0.55 jumps or falls into the hole, while ToT (Tree of Thoughts) averages 0.89.

We present a unified transformer, i.e., Show-o, that unifies multimodal understanding and generation. Unlike fully autoregressive models, Show-o unifies autoregressive and (discrete) diffusion modeling to adaptively handle inputs and outputs of various and mixed modalities. The unified model flexibly supports a wide range of vision-language tasks including visual question-answering, text-to-image generation, text-guided inpainting/extrapolation, and mixed-modality generation. Across various benchmarks, it demonstrates comparable or superior performance to existing individual models with an equivalent or larger number of parameters tailored for understanding or generation. This significantly highlights its potential as a next-generation foundation model.

Autonomy via agents based on large language models (LLMs) that can carry out personalized yet standardized tasks presents a significant opportunity to drive human efficiency. There is an emerging need and interest in automating web tasks (e.g., booking a hotel for a given date within a budget). Being a practical use case itself, the web agent also serves as an important proof-of-concept example for various agent grounding scenarios, with its success promising advancements in many future applications. Meanwhile, much prior research focuses on handcrafting their web agent strategies (e.g., agent's prompting templates, reflective workflow, role-play and multi-agent systems, search or sampling methods, etc.) and the corresponding in-context examples. However, these custom strategies often struggle with generalizability across all potential real-world applications. On the other hand, there has been limited study on the misalignment between a web agent's observation and action representation, and the data on which the agent's underlying LLM has been pre-trained. This discrepancy is especially notable when LLMs are primarily trained for language completion rather than tasks involving embodied navigation actions and symbolic web elements. In our study, we enhance an LLM-based web agent by simply refining its observation and action space, aligning these more closely with the LLM's capabilities. This approach enables our base agent to significantly outperform previous methods on a wide variety of web tasks. Specifically, on WebArena, a benchmark featuring general-purpose web interaction tasks, our agent AgentOccam surpasses the previous state-of-the-art and concurrent work by 9.8 (+29.4%) and 5.9 (+15.8%) absolute points respectively, and boosts the success rate by 26.6 points (+161%) over similar plain web agents with its observation and action space alignment. Furthermore, on WebVoyager benchmark comprising tasks defined on real-world websites, AgentOccam exceeds the former best agent by 2.4 points (+4.6%) on tasks with deterministic answers. We achieve this without using in-context examples, new agent roles, online feedback or search strategies. AgentOccam's simple design highlights LLMs' impressive zero-shot performance on web tasks, and underlines the critical role of carefully tuning observation and action spaces for LLM-based agents.

Recent large language model (LLM)-driven chat assistant systems have integrated memory components to track user-assistant chat histories, enabling more accurate and personalized responses. However, their long-term memory capabilities in sustained interactions remain underexplored. We introduce LongMemEval, a comprehensive benchmark designed to evaluate five core long-term memory abilities of chat assistants: information extraction, multi-session reasoning, temporal reasoning, knowledge updates, and abstention. With 500 meticulously curated questions embedded within freely scalable user-assistant chat histories, LongMemEval presents a significant challenge to existing long-term memory systems, with commercial chat assistants and long-context LLMs showing a 30% accuracy drop on memorizing information across sustained interactions. We then present a unified framework that breaks down the long-term memory design into three stages: indexing, retrieval, and reading. Built upon key experimental insights, we propose several memory design optimizations including session decomposition for value granularity, fact-augmented key expansion for indexing, and time-aware query expansion for refining the search scope. Extensive experiments show that these optimizations greatly improve both memory recall and downstream question answering on LongMemEval. Overall, our study provides valuable resources and guidance for advancing the long-term memory capabilities of LLM-based chat assistants, paving the way toward more personalized and reliable conversational AI. Our benchmark and code are publicly available at https://github.com/xiaowu0162/LongMemEval.

Multi-modal Large Language Models have demonstrated remarkable capabilities in executing instructions for a variety of single-image tasks. Despite this progress, significant challenges remain in modeling long image sequences. In this work, we introduce the versatile multi-modal large language model, mPLUG-Owl3, which enhances the capability for long image-sequence understanding in scenarios that incorporate retrieved image-text knowledge, multimodal in-context examples, and lengthy videos. Specifically, we propose novel hyper attention blocks to efficiently integrate vision and language into a common language-guided semantic space, thereby facilitating the processing of extended multi-image scenarios. We conduct evaluations on 21 benchmarks that cover single/multi-image, and short/long video understanding. mPLUG-Owl3 achieves competitive performance with the state-of-the-art methods while reducing inference time and memory usage by 87.8\% and 48.5\% in average. Moreover, we propose a Distractor Resistance evaluation to assess the ability of models to maintain focus amidst distractions. mPLUG-Owl3 also demonstrates outstanding performance in distractor resistance on ultra-long visual sequence inputs. We hope that mPLUG-Owl3 can contribute to the development of more efficient and powerful multimodal large language models.

Training Large Language Models (LLMs) poses significant memory challenges, making low-rank adaptation methods an attractive solution. Previously, Low-Rank Adaptation (LoRA) addressed this by adding a trainable low-rank matrix to the frozen pre-trained weights in each layer, reducing the number of trainable parameters and optimizer states. GaLore, which compresses the gradient matrix instead of the weight matrix, has demonstrated superior performance to LoRA with faster convergence and reduced memory consumption. Despite their empirical success, the performance of these methods has not been fully understood or explained theoretically. In this paper, we analyze the optimization landscapes of LoRA, GaLore, and full-rank methods, revealing that GaLore benefits from fewer spurious local minima and a larger region that satisfies the \pl, a variant of Polyak-Łojasiewicz (PL) condition, leading to faster convergence. Our analysis leads to a novel method, GaRare, which further improves GaLore by using gradient random projection to reduce computational overhead. Practically, GaRare achieves strong performance in both pre-training and fine-tuning tasks, offering a more efficient approach to large-scale model adaptation.

Multimodal Large Language Models (MLLMs) have become a powerful tool for integrating visual and textual information. Despite their exceptional performance on visual understanding benchmarks, measuring their ability to reason abstractly across multiple images remains a significant challenge. To address this, we introduce VOILA, a large-scale, open-ended, dynamic benchmark designed to evaluate MLLMs' perceptual understanding and abstract relational reasoning. VOILA employs an analogical mapping approach in the visual domain, requiring models to generate an image that completes an analogy between two given image pairs, reference and application, without relying on predefined choices. Our experiments demonstrate that the analogical reasoning tasks in VOILA present a challenge to MLLMs. Through multi-step analysis, we reveal that current MLLMs struggle to comprehend inter-image relationships and exhibit limited capabilities in high-level relational reasoning. Notably, we observe that performance improves when following a multi-step strategy of least-to-most prompting. Comprehensive evaluations on open-source models and GPT-4o show that on text-based answers, the best accuracy for challenging scenarios is 13% (LLaMa 3.2) and even for simpler tasks is only 29% (GPT-4o), while human performance is significantly higher at 70% across both difficulty levels.

Knowledge editing has been proposed as an effective method for updating and correcting the internal knowledge of Large Language Models (LLMs). However, existing editing methods often struggle with complex tasks, such as multi-hop reasoning. In this paper, we identify and investigate the phenomenon of Editing Overfit, where edited models assign disproportionately high probabilities to the edit target, hindering the generalization of new knowledge in complex scenarios. We attribute this issue to the current editing paradigm, which places excessive emphasis on the direct correspondence between the input prompt and the edit target for each edit sample. To further explore this issue, we introduce a new benchmark, EVOKE (EValuation of Editing Overfit in Knowledge Editing), along with fine-grained evaluation metrics. Through comprehensive experiments and analysis, we demonstrate that Editing Overfit is prevalent in current editing methods and that common overfitting mitigation strategies are ineffective in knowledge editing. To overcome this, inspired by LLMs’ knowledge recall mechanisms, we propose a new plug-and-play strategy called Learn the Inference (LTI), which introduce a Multi-stage Inference Constraint module to guide the edited models in recalling new knowledge similarly to how unedited LLMs leverage knowledge through in-context learning. Extensive experimental results across a wide range of tasks validate the effectiveness of LTI in mitigating Editing Overfit.

Large language models (LLMs) store extensive factual knowledge, but the mechanisms behind how they store and express this knowledge remain unclear.The Knowledge Neuron (KN) thesis is a prominent theory for explaining these mechanisms. This theory is based on the Knowledge Localization (KL) assumption, which suggests that a fact can be localized to a few knowledge storage units, namely knowledge neurons. However, this assumption has two limitations: first, it may be too rigid regarding knowledge storage, and second, it neglects the role of the attention module in knowledge expression. In this paper, we first re-examine the KL assumption and demonstrate that its limitations do indeed exist. To address these, we then present two new findings, each targeting one of the limitations: one focusing on knowledge storage and the other on knowledge expression.We summarize these findings as Query Localization assumption and argue that the KL assumption can be viewed as a simplification of the QL assumption. Based on QL assumption, we further propose the Consistency-Aware KN modification method, which improves the performance of knowledge modification, further validating our new assumption. We conduct 39 sets of experiments, along with additional visualization experiments, to rigorously confirm our conclusions. Code will be made public soon.

Data assimilation (DA) is an essential statistical technique for generating accurate estimates of a physical system's states by combining prior model predictions with observational data, especially in the realm of weather forecasting. Effectively modeling the prior distribution while adapting to diverse observational sources presents significant challenges for both traditional and neural network-based DA algorithms. This paper introduces VAE-Var, a novel neural network-based data assimilation algorithm aimed at 1) enhancing accuracy by capturing the non-Gaussian characteristics of the conditional background distribution $p(\mathbf{x}|\mathbf{x}_b)$, and 2) efficiently assimilating real-world observational data. VAE-Var utilizes a variational autoencoder to learn the background error distribution, with its decoder creating a variational cost function to optimize the analysis states. The advantages of VAE-Var include: 1) it maintains the framework of traditional variational assimilation, enabling it to accommodate various observation operators, particularly irregular observations; 2) it lessens the dependence on expert knowledge for constructing the background distribution, allowing for improved modeling of non-Gaussian structures; and 3) experimental results indicate that, when applied to the FengWu weather forecasting model, VAE-Var outperforms DiffDA and two traditional algorithms (interpolation and 3DVar) in terms of assimilation accuracy in sparse observational contexts, and is capable of assimilating real-world GDAS prepbufr observations over a year.

Recently, numerous preference optimization algorithms have been introduced as extensions to the Direct Preference Optimization (DPO) family. While these methods have successfully aligned models with human preferences, there is a lack of understanding regarding the contributions of their additional components. Moreover, fair and consistent comparisons are scarce, making it difficult to discern which components genuinely enhance downstream performance. In this work, we propose RainbowPO, a unified framework that demystifies the effectiveness of existing DPO methods by categorizing their key components into seven broad directions. We integrate these components into a single cohesive objective, enhancing the performance of each individual element. Through extensive experiments, we demonstrate that RainbowPO outperforms existing DPO variants. Additionally, we provide insights to guide researchers in developing new DPO methods and assist practitioners in their implementations.

Test-time interventions for language models can enhance factual accuracy, mitigate harmful outputs, and improve model efficiency without costly retraining. But despite a flood of new methods, different types of interventions are largely developing independently.In practice, multiple interventions must be applied sequentially to the same model, yet we lack standardized ways to study how interventions interact. We fill this gap by introducing composable interventions, a framework to study the effects of using multiple interventions on the same language models, featuring new metrics and a unified codebase. Using our framework, we conduct extensive experiments and compose popular methods from three emerging intervention categories---knowledge editing, model compression, and machine unlearning. Our results over 417 different compositions uncover meaningful interactions: compression hinders editing and unlearning, composing interventions hinges on their order of application, and popular general-purpose metrics are inadequate for assessing composability. Taken together, our findings showcase clear gaps in composability, suggesting a need for new multi-objective interventions.

During the inference phase of Large Language Models (LLMs) with long context, a substantial portion of GPU memory is allocated to the KV cache, with memory usage increasing as the sequence length grows. To mitigate the GPU memory footprint associate with KV cache, some previous studies have discarded less important tokens based on the sparsity identified in attention scores in long context scenarios. However, we argue that attention scores cannot indicate the future importance of tokens in subsequent generation iterations, because attention scores are calculated based on current hidden states. Therefore, we propose OmniKV, a token-dropping-free and training-free inference method, which achieves a 1.68x speedup without any loss in performance. It is well-suited for offloading, significantly reducing KV cache memory usage by up to 75% with it. The core innovative insight of OmniKV is: Within a single generation iteration, there is a high degree of similarity in the important tokens identified across consecutive layers. Extensive experiments demonstrate that OmniKV achieves state-of-the-art performance across multiple benchmarks, with particularly advantages in chain-of-thoughts scenarios. OmniKV extends the maximum context length supported by a single A100 for Llama-3-8B from 128K to 450K. Our code is available at https://github.com/antgroup/OmniKV.git.

Videos are often used to learn or extract the necessary information to completetasks in ways different than what text or static imagery can provide. However, manyexisting agent benchmarks neglect long-context video understanding, instead focus-ing on text or static image inputs. To bridge this gap, we introduce VideoWebArena(VideoWA), a benchmark for evaluating the capabilities of long-context multimodalagents for video understanding. VideoWA consists of 2,021 web agent tasks basedon manually crafted video tutorials, which total almost four hours of content. Forour benchmark, we define a taxonomy of long-context video-based agent tasks withtwo main areas of focus: skill retention and factual retention. While skill retentiontasks evaluate whether an agent can use a given human demonstration to completea task efficiently, the factual retention task evaluates whether an agent can retrieveinstruction-relevant information from a video to complete a task. We find that thebest model achieves a 13.3% success rate on factual retention tasks and 45.8% onfactual retention QA pairs—far below human success rates of 73.9% and 79.3%,respectively. On skill retention tasks, long-context models perform worse withtutorials than without, exhibiting a 5% performance decrease in WebArena tasksand a 10.3% decrease in VisualWebArena tasks. Our work highlights performancegaps in the agentic abilities of long-context multimodal models and provides as atestbed for the future development of long-context video agents.

Aligning large language models (LLMs) with human intent is critical for enhancing their performance across a variety of tasks. Standard alignment techniques, such as Direct Preference Optimization (DPO), often rely on the binary Bradley-Terry (BT) model, which can struggle to capture the complexities of human preferences—particularly in the presence of noisy or inconsistent labels and frequent ties. To address these limitations, we introduce the Tie-rank Oriented Bradley-Terry model (TOBT), an extension of the BT model that explicitly incorporates ties, enabling more nuanced preference representation. Building on this, we propose Tie-rank Oriented Direct Preference Optimization (TODO), a novel alignment algorithm that leverages TOBT's ternary ranking system to improve preference alignment. In evaluations on Mistral-7B and Llama 3-8B models, TODO consistently outperforms DPO in modeling preferences across both in-distribution and out-of-distribution datasets. Additional assessments using MT Bench and benchmarks such as Piqa, ARC-c, and MMLU further demonstrate TODO's superior alignment performance. Notably, TODO also shows strong results in binary preference alignment, highlighting its versatility and potential for broader integration into LLM alignment. The code for TODO is made publicly available.

As large language models (LLMs) are widely applied across various fields, modelcompression has become increasingly crucial for reducing costs and improvinginference efficiency. Post-training pruning is a promising method that does notrequire resource-intensive iterative training and only needs a small amount ofcalibration data to assess the importance of parameters. Recent research has enhanced post-training pruning from different aspects but few of them systematicallyexplore the effects of calibration data, and it is unclear if there exist better calibration data construction strategies. We fill this blank and surprisingly observe thatcalibration data is also crucial to post-training pruning, especially for high sparsity. Through controlled experiments on important influence factors of calibrationdata, including the pruning settings, the amount of data, and its similarity withpre-training data, we observe that a small size of data is adequate, and more similar data to its pre-training stage can yield better performance. As pre-training datais usually inaccessible for advanced LLMs, we further provide a self-generatingcalibration data synthesis strategy to construct feasible calibration data. Experimental results on recent strong open-source LLMs (e.g., DCLM, and LLaMA-3)show that the proposed strategy can enhance the performance of strong pruningmethods (e.g., Wanda, DSnoT, OWL) by a large margin (up to 2.68%).

Retrieval augmented generation (RAG) combines the generative abilities of large language models (LLMs) with external knowledge sources to provide more accurate and up-to-date responses. Recent RAG advancements focus on improving retrieval outcomes through iterative LLM refinement or self-critique capabilities acquired through additional instruction tuning of LLMs. In this work, we introduce Speculative RAG - a framework that leverages a larger generalist LM to efficiently verify multiple RAG drafts produced in parallel by a smaller, distilled specialist LM. Each draft is generated from a distinct subset of retrieved documents, offering diverse perspectives on the evidence while reducing input token counts per draft. This approach enhances comprehension of each subset and mitigates potential position bias over long context. Our method accelerates RAG by delegating drafting to the smaller specialist LM, with the larger generalist LM performing a single verification pass over the drafts. Extensive experiments demonstrate that Speculative RAG achieves state-of-the-art performance with reduced latency on TriviaQA, MuSiQue, PopQA, PubHealth, and ARC-Challenge benchmarks. It notably enhances accuracy by up to 12.97% while reducing latency by 50.83% compared to conventional RAG systems on PubHealth.

Deploying large language models (LLMs) locally on mobile devices is advantageous in scenarios where transmitting data to remote cloud servers is either undesirable due to privacy concerns or impractical due to network connection. Recent advancements have facilitated the local deployment of LLMs. However, local deployment also presents challenges, particularly in balancing quality (generative performance), latency, and throughput within the hardware constraints of mobile devices. In this paper, we introduce our lightweight, all-in-one automated benchmarking framework that allows users to evaluate LLMs on mobile devices. We provide a comprehensive benchmark of various popular LLMs with different quantization configurations (both weights and activations) across multiple mobile platforms with varying hardware capabilities. Unlike traditional benchmarks that assess full-scale models on high-end GPU clusters, we focus on evaluating resource efficiency (memory and power consumption) and harmful output for compressed models on mobile devices. Our key observations include: i) differences in energy efficiency and throughput across mobile platforms; ii) the impact of quantization on memory usage, GPU execution time, and power consumption; and iii) accuracy and performance degradation of quantized models compared to their non-quantized counterparts; and iv) the frequency of hallucinations and toxic content generated by compressed LLMs onmobile devices.

Safety guard models that detect malicious queries aimed at large language models (LLMs) are essential for ensuring the secure and responsible deployment of LLMs in real-world applications.However, deploying existing safety guard models with billions of parameters alongside LLMs on mobile devices is impractical due to substantial memory requirements and latency.To reduce this cost, we distill a large teacher safety guard model into a smaller one using a labeled dataset of instruction-response pairs with binary harmfulness labels. Due to the limited diversity of harmful instructions in the existing labeled dataset, naively distilled models tend to underperform compared to larger models. To bridge the gap between small and large models, we propose HarmAug, a simple yet effective data augmentation method that involves jailbreaking an LLM and prompting it to generate harmful instructions. Given a prompt such as, "Make a single harmful instruction prompt that would elicit offensive content", we add an affirmative prefix (e.g., "I have an idea for a prompt:") to the LLM's response. This encourages the LLM to continue generating the rest of the response, leading to sampling harmful instructions. Another LLM generates a response to the harmful instruction, and the teacher model labels the instruction-response pair. We empirically show that our HarmAug outperforms other relevant baselines. Moreover, a 435-million-parameter safety guard model trained with HarmAug achieves an F1 score comparable to larger models with over 7 billion parameters, and even outperforms them in AUPRC, while operating at less than 25\% of their computational cost. Our code, safety guard model, and synthetic dataset are publicly available.

Solving partial differential equations (PDEs) is a fundamental problem in engineering and science. While neural PDE solvers can be more efficient than established numerical solvers, they often require large amounts of training data that is costly to obtain. Active learning (AL) could help surrogate models reach the same accuracy with smaller training sets by querying classical solvers with more informative initial conditions and PDE parameters. While AL is more common in other domains, it has yet to be studied extensively for neural PDE solvers. To bridge this gap, we introduce AL4PDE, a modular and extensible active learning benchmark. It provides multiple parametric PDEs and state-of-the-art surrogate models for the solver-in-the-loop setting, enabling the evaluation of existing and the development of new AL methods for PDE solving. We use the benchmark to evaluate batch active learning algorithms such as uncertainty- and feature-based methods. We show that AL reduces the average error by up to 71\% compared to random sampling and significantly reduces worst-case errors. Moreover, AL generates similar datasets across repeated runs, with consistent distributions over the PDE parameters and initial conditions. The acquired datasets are reusable, providing benefits for surrogate models not involved in the data generation.

We introduce {\em generative monoculture}, a behavior observed in large language models (LLMs) characterized by a significant narrowing of model output diversity relative to available training data for a given task: for example, generating only positive book reviews for books with a mixed reception. While in some cases, generative monoculture enhances performance (e.g., LLMs more often produce efficient code), the dangers are exacerbated in others (e.g., LLMs refuse to share diverse opinions). As LLMs are increasingly used in high-impact settings such as education and web search, careful maintenance of LLM output diversity is essential to ensure a variety of facts and perspectives are preserved over time. We experimentally demonstrate the prevalence of generative monoculture through analysis of book review and code generation tasks, and find that simple countermeasures such as altering sampling or prompting strategies are insufficient to mitigate the behavior. Moreover, our results suggest that the root causes of generative monoculture are likely embedded within the LLM's alignment processes, suggesting a need for developing fine-tuning paradigms that preserve or promote diversity.

Retrieval-augmented generation (RAG) is an effective technique that enables large language models (LLMs) to utilize external knowledge sources for generation. However, current RAG systems are solely based on text, rendering it impossible to utilize vision information like layout and images that play crucial roles in real-world multi-modality documents. In this paper, we introduce VisRAG, which tackles this issue by establishing a vision-language model (VLM)-based RAG pipeline. In this pipeline, instead of first parsing the document to obtain text, the document is directly embedded using a VLM as an image and then retrieved to enhance the generation of a VLM. Compared to traditional text-based RAG, VisRAG maximizes the retention and utilization of the data information in the original documents, eliminating the information loss introduced during the parsing process. We collect both open-source and synthetic data to train the retriever in VisRAG and explore a variety of generation methods. Experiments demonstrate that VisRAG outperforms traditional RAG in both the retrieval and generation stages, achieving a 20–40% end-to-end performance gain over traditional text-based RAG pipeline. Further analysis reveals that VisRAG is efficient in utilizing training data and demonstrates strong generalization capability, positioning it as a promising solution for RAG on multi-modality documents. Our code and data are available at https://github.com/openbmb/visrag.

Tokenization is associated with many poorly understood shortcomings in language models (LMs), yet remains an important component for long sequence scaling purposes. This work studies how tokenization impacts model performance by analyzing and comparing the stochastic behavior of tokenized models with their byte-level, or token-free, counterparts. We discover that, even when the two models are statistically equivalent, their predictive distributions over the next byte can be substantially different, a phenomenon we term as ``tokenization bias''. To fully characterize this phenomenon, we introduce the Byte-Token Representation Lemma, a framework that establishes a mapping between the learned token distribution and its equivalent byte-level distribution. From this result, we develop a next-byte sampling algorithm that eliminates tokenization bias without requiring further training or optimization. In other words, this enables zero-shot conversion of tokenized LMs into statistically equivalent token-free ones. We demonstrate its broad applicability with two use cases: fill-in-the-middle (FIM) tasks and model ensembles. In FIM tasks where input prompts may terminate mid-token, leading to out-of-distribution tokenization, our method mitigates performance degradation and achieves 18\% improvement in FIM coding benchmarks, while consistently outperforming the standard token healing fix. For model ensembles where each model employs a distinct vocabulary, our approach enables seamless integration, resulting in improved performance up to 3.7\% over individual models across various standard baselines in reasoning, knowledge, and coding. Code is available at:https: //github.com/facebookresearch/Exact-Byte-Level-Probabilities-from-Tokenized-LMs.

Large Language Models achieve next-token prediction by transporting a vectorized piece of text (prompt) across an accompanying embedding space under the action of successive transformer layers. The resulting high-dimensional trajectories realize different contextualization, or 'thinking', steps, and fully determine the output probability distribution. We aim to characterize the statistical properties of ensembles of these 'lines of thought.' We observe that independent trajectories cluster along a low-dimensional, non-Euclidean manifold, and that their path can be well approximated by a stochastic equation with few parameters extracted from data. We find it remarkable that the vast complexity of such large models can be reduced to a much simpler form, and we reflect on implications.

Recent advances in language model (LM) agents and function calling have enabled autonomous, feedback-driven systems to solve problems across various digital domains. To better understand the unique limitations of LM agents, we introduce RefactorBench, a benchmark consisting of 100 large handcrafted multi-file refactoring tasks in popular open-source repositories. Solving tasks within RefactorBench requires thorough exploration of dependencies across multiple files and strong adherence to relevant instructions. Every task is defined by 3 natural language instructions of varying specificity and is mutually exclusive, allowing for the creation of longer combined tasks on the same repository. Baselines on RefactorBench reveal that current LM agents struggle with simple compositional tasks, solving only 22\% of tasks with base instructions, in contrast to a human developer with short time constraints solving 87\%. Through trajectory analysis, we identify various unique failure modes of LM agents, and further explore the failure mode of tracking past actions. By adapting a baseline agent to condition on representations of state, we achieve a 43.9\% improvement in solving RefactorBench tasks. We further extend our state-aware approach to encompass entire digital environments and outline potential directions for future research. RefactorBench aims to support the study of LM agents by providing a set of real-world, multi-hop tasks within the realm of code.

This work introduces NeuroQuant, a novel post-training quantization (PTQ) approach tailored to non-generalized Implicit Neural Representations for variable-rate Video Coding (INR-VC). Unlike existing methods that require extensive weight retraining for each target bitrate, we hypothesize that variable-rate coding can be achieved by adjusting quantization parameters (QPs) of pre-trained weights. Our study reveals that traditional quantization methods, which assume inter-layer independence, are ineffective for non-generalized INR-VC models due to significant dependencies across layers. To address this, we redefine variable-rate INR-VC as a mixed-precision quantization problem and establish a theoretical framework for sensitivity criteria aimed at simplified, fine-grained rate control. Additionally, we propose network-wise calibration and channel-wise quantization strategies to minimize quantization-induced errors, arriving at a unified formula for representation-oriented PTQ calibration. Our experimental evaluations demonstrate that NeuroQuant significantly outperforms existing techniques in varying bitwidth quantization and compression efficiency, accelerating encoding by up to eight times and enabling quantization down to INT2 with minimal reconstruction loss. This work introduces variable-rate INR-VC for the first time and lays a theoretical foundation for future research in rate-distortion optimization, advancing the field of video coding technology. The materialswill be available at https://github.com/Eric-qi/NeuroQuant.

Recent model merging methods demonstrate that the parameters of fully-finetuned models specializing in distinct tasks can be combined into one model capable of solving all tasks without retraining. Yet, this success does not transfer well when merging LoRA finetuned models. We study this phenomenon and observe that the weights of LoRA finetuned models showcase a lower degree of alignment compared to their fully-finetuned counterparts. We hypothesize that improving this alignment is key to obtaining better LoRA model merges, and propose KnOTS to address this problem. KnOTS uses the SVD to jointly transform the weights of different LoRA models into an aligned space, where existing merging methods can be applied. In addition, we introduce a new benchmark that explicitly evaluates whether merged models are general models. Notably, KnOTS consistently improves LoRA merging by up to 4.3% across several vision and language benchmarks, including our new setting. We release our code at: https://github.com/gstoica27/KnOTS.

Weather nowcasting is an essential task that involves predicting future radar echo sequences based on current observations, offering significant benefits for disaster management, transportation, and urban planning. Current prediction methods are limited by training and storage efficiency, mainly focusing on 2D spatial predictions at specific altitudes. Meanwhile, 3D volumetric predictions at each timestamp remain largely unexplored. To address such a challenge, we introduce a comprehensive framework for 3D radar sequence prediction in weather nowcasting, using the newly proposed SpatioTemporal Coherent Gaussian Splatting (STC-GS) for dynamic radar representation and GauMamba for efficient and accurate forecasting. Specifically, rather than relying on a 4D Gaussian for dynamic scene reconstruction, STC-GS optimizes 3D scenes at each frame by employing a group of Gaussians while effectively capturing their movements across consecutive frames. It ensures consistent tracking of each Gaussian over time, making it particularly effective for prediction tasks. With the temporally correlated Gaussian groups established, we utilize them to train GauMamba, which integrates a memory mechanism into the Mamba framework. This allows the model to learn the temporal evolution of Gaussian groups while efficiently handling a large volume of Gaussian tokens. As a result, it achieves both efficiency and accuracy in forecasting a wide range of dynamic meteorological radar signals. The experimental results demonstrate that our STC-GS can efficiently represent 3D radar sequences with over $16\times$ higher spatial resolution compared with the existing 3D representation methods, while GauMamba outperforms state-of-the-art methods in forecasting a broad spectrum of high-dynamic weather conditions.

Object-centric (OC) representations, which model visual scenes as compositions of discrete objects, have the potential to be used in various downstream tasks to achieve systematic compositional generalization and facilitate reasoning. However, these claims have yet to be thoroughly validated empirically.Recently, foundation models have demonstrated unparalleled capabilities across diverse domains, from language to computer vision, positioning them as a potential cornerstone of future research for a wide range of computational tasks.In this paper, we conduct an extensive empirical study on representation learning for downstream Visual Question Answering (VQA), which requires an accurate compositional understanding of the scene. We thoroughly investigate the benefits and trade-offs of OC models and alternative approaches including large pre-trained foundation models on both synthetic and real-world data, ultimately identifying a promising path to leverage the strengths of both paradigms. The extensiveness of our study, encompassing over 600 downstream VQA models and 15 different types of upstream representations, also provides several additional insights that we believe will be of interest to the community at large.

We reframe scene flow as the task of estimating a continuous space-time ordinary differential equation (ODE) that describes motion for an entire observation sequence, represented with a neural prior. Our method, EulerFlow, optimizes this neural prior estimate against several multi-observation reconstruction objectives, enabling high quality scene flow estimation via self-supervision on real-world data. EulerFlow works out-of-the-box without tuning across multiple domains, including large-scale autonomous driving scenes and dynamic tabletop settings. Remarkably, EulerFlow produces high quality flow estimates on small, fast moving objects like birds and tennis balls, and exhibits emergent 3D point tracking behavior by solving its estimated ODE over long-time horizons. On the Argoverse 2 2024 Scene Flow Challenge, EulerFlow outperforms all prior art, surpassing the next-best unsupervised method by more than 2.5 times, and even exceeding the next-best supervised method by over 10%. See https://vedder.io/eulerflow for interactive visuals.

Loss of plasticity is a phenomenon where neural networks can become more difficult to train over the course of learning. Continual learning algorithms seek to mitigate this effect by sustaining good performance while maintaining network trainability. We develop a new technique for improving continual learning inspired by the observation that the singular values of the neural network parameters at initialization are an important factor for trainability during early phases of learning. From this perspective, we derive a new spectral regularizer for continual learning that better sustains these beneficial initialization properties throughout training. In particular, the regularizer keeps the maximum singular value of each layer close to one. Spectral regularization directly ensures that gradient diversity is maintained throughout training, which promotes continual trainability, while minimally interfering with performance in a single task. We present an experimental analysis that shows how the proposed spectral regularizer can sustain trainability and performance across a range of model architectures in continual supervised and reinforcement learning settings. Spectral regularization is less sensitive to hyperparameters while demonstrating better training in individual tasks, sustaining trainability as new tasks arrive, and achieving better generalization performance..

Recently, the comprehensive understanding of human motion has been a prominent area of research due to its critical importance in many fields. However, existing methods often prioritize specific downstream tasks and roughly align text and motion features within a CLIP-like framework. This results in a lack of rich semantic information which restricts a more profound comprehension of human motions, ultimately leading to unsatisfactory performance.Therefore, we propose a novel motion-language representation paradigm to enhance the interpretability of motion representations by constructing a universal motion-language space, where both motion and text features are concretely lexicalized, ensuring that each element of features carries specific semantic meaning.Specifically, we introduce a multi-phase strategy mainly comprising Lexical Bottlenecked Masked Language Modeling to enhance the language model's focus on high-entropy words crucial for motion semantics, Contrastive Masked Motion Modeling to strengthen motion feature extraction by capturing spatiotemporal dynamics directly from skeletal motion, Lexical Bottlenecked Masked Motion Modeling to enable the motion model to capture the underlying semantic features of motion for improved cross-modal understanding, and Lexical Contrastive Motion-Language Pretraining to align motion and text lexicon representations, thereby ensuring enhanced cross-modal coherence.Comprehensive analyses and extensive experiments across multiple public datasets demonstrate that our model achieves state-of-the-art performance across various tasks and scenarios.

Zero-shot classification capabilities naturally arise in models trained within a vision-language contrastive framework. Despite their classification prowess, these models struggle in dense tasks like zero-shot open-vocabulary segmentation. This deficiency is often attributed to the absence of localization cues in captions and the intertwined nature of the learning process, which encompasses both image/text representation learning and cross-modality alignment. To tackle these issues, we propose SimZSS, a $\textbf{Sim}$ple framework for open-vocabulary $\textbf{Z}$ero-$\textbf{S}$hot $\textbf{S}$egmentation. The method is founded on two key principles: i) leveraging frozen vision-only models that exhibit spatial awareness while exclusively aligning the text encoder and ii) exploiting the discrete nature of text and linguistic knowledge to pinpoint local concepts within captions. By capitalizing on the quality of the visual representations, our method requires only image-caption pair datasets and adapts to both small curated and large-scale noisy datasets. When trained on COCO Captions across 8 GPUs, SimZSS achieves state-of-the-art results on 7 out of 8 benchmark datasets in less than 15 minutes. Our code and pretrained models are publicly available at https://github.com/tileb1/simzss.

Prompt Tuning adapts frozen models to new tasks by prepending a few learnable embeddings to the input.However, it struggles with tasks that suffer from data scarcity.To address this, we explore Cross-Modality Prompt Transfer, leveraging prompts pretrained on a data-rich modality to improve performance on data-scarce tasks in another modality.As a pioneering study, we first verify the feasibility of cross-modality prompt transfer by directly applying frozen source prompts (trained on the source modality) to the target modality task.To empirically study cross-modality prompt transferability, we train a linear layer to adapt source prompts to the target modality, thereby boosting performance and providing ground-truth transfer results.Regarding estimating prompt transferability, existing methods show ineffectiveness in cross-modality scenarios where the gap between source and target tasks is larger.We address this by decomposing the gap into the modality gap and the task gap, which we measure separately to autonomously select the best source prompt for a target task.Additionally, we propose Attention Transfer to further reduce the gaps by injecting target knowledge into the prompt and reorganizing a top-transferable source prompt using an attention block.We conduct extensive experiments involving prompt transfer from 13 source language tasks to 19 target vision tasks under three settings.Our findings demonstrate that:(i) cross-modality prompt transfer is feasible, supported by in-depth analysis;(ii) measuring both the modality and task gaps is crucial for accurate prompt transferability estimation, a factor overlooked by previous studies;(iii) cross-modality prompt transfer can significantly release the powers of prompt tuning on data-scarce tasks, as evidenced by comparisons with a newly released prompt-based benchmark.

Pre-trained multi-modal Vision-Language Models like CLIP are widely used off-the-shelf for a variety of applications. In this paper, we show that the common practice of individually exploiting the text or image encoders of these powerful multi-modal models is highly suboptimal for intra-modal tasks like image-to-image retrieval. We argue that this is inherently due to the CLIP-style inter-modal contrastive loss that does not enforce any intra-modal constraints, leading to what we call intra-modal misalignment. To demonstrate this, we leverage two optimization-based modality inversion techniques that map representations from their input modality to the complementary one without any need for auxiliary data or additional trained adapters. We empirically show that, in the intra-modal tasks of image-to-image and text-to-text retrieval, approaching these tasks inter-modally significantly improves performance with respect to intra-modal baselines on more than fifteen datasets. Additionally, we demonstrate that approaching a native inter-modal task (e.g. zero-shot image classification) intra-modally decreases performance, further validating our findings. Finally, we show that incorporating an intra-modal term in the pre-training objective or narrowing the modality gap between the text and image feature embedding spaces helps reduce the intra-modal misalignment. The code is publicly available at: https://github.com/miccunifi/Cross-the-Gap.

For deep regression, preserving the ordinality of the targets with respect to the feature representation improves performance across various tasks. However, a theoretical explanation for the benefits of ordinality is still lacking. This work reveals that preserving ordinality reduces the conditional entropy $H(Z|Y)$ of representation $Z$ conditional on the target $Y$. However, our findings reveal that typical regression losses fail to sufficiently reduce $H(Z|Y)$, despite its crucial role in generalization performance. With this motivation, we introduce an optimal transport-based regularizer to preserve the similarity relationships of targets in the feature space to reduce $H(Z|Y)$. Additionally, we introduce a simple yet efficient strategy of duplicating the regressor targets, also with the aim of reducing $H(Z|Y)$. Experiments on three real-world regression tasks verify the effectiveness of our strategies to improve deep regression. Code: https://github.com/needylove/Regression_tightness

Decentralized learning offers a promising approach to crowdsource data consumptions and computational workloads across geographically distributed compute interconnected through peer-to-peer networks, accommodating the exponentially increasing demands. However, proper incentives are still in absence, considerably discouraging participation. Our vision is that a fair incentive mechanism relies on fair attribution of contributions to participating nodes, which faces non-trivial challenges arising from the localized connections making influence ``cascade'' in a decentralized network. To overcome this, we design the first method to estimate Data Influence CascadE (DICE) in a decentralized environment. Theoretically, the framework derives tractable approximations of influence cascade over arbitrary neighbor hops, suggesting the influence cascade is determined by an interplay of data, communication topology, and the curvature of loss landscape.DICE also lays the foundations for applications including selecting suitable collaborators and identifying malicious behaviors.Project page is available at https://raiden-zhu.github.io/blog/2025/DICE.

Hallucinations in Large Language Models (LLMs) remain a major obstacle, particularly in high-stakes applications where factual accuracy is critical. While representation editing and reading methods have made strides in reducing hallucinations, their heavy reliance on specialised tools and training on in-domain samples, makes them difficult to scale and prone to overfitting. This limits their accuracy gains and generalizability to diverse datasets. This paper presents a lightweight method, Norm Voting (NoVo), which harnesses the untapped potential of attention head norms to dramatically enhance factual accuracy in zero-shot multiple-choice questions (MCQs). NoVo begins by automatically selecting truth-correlated head norms with an efficient, inference-only algorithm using only 30 random samples, allowing NoVo to effortlessly scale to diverse datasets. Afterwards, selected head norms are employed in a simple voting algorithm, which yields significant gains in prediction accuracy. On TruthfulQA MC1, NoVo surpasses the current state-of-the-art and all previous methods by an astounding margin---at least 19 accuracy points. NoVo demonstrates exceptional generalization to 20 diverse datasets, with significant gains in over 90\% of them, far exceeding all current representation editing and reading methods. NoVo also reveals promising gains to finetuning strategies and building textual adversarial defence. NoVo's effectiveness with head norms opens new frontiers in LLM interpretability, robustness and reliability. Our code is available at: https://github.com/hozhengyi/novo

Ranking samples by fine-grained estimates of spuriosity (the degree to which spurious cues are present) has recently been shown to significantly benefit bias mitigation, over the traditional binary biased-vs-unbiased partitioning of train sets. However, this spuriousity ranking comes with the requirement of human supervision. In this paper, we propose a debiasing framework based on our novel Self-Guided Bias Ranking (Sebra), that mitigates biases via an automatic ranking of data points by spuriosity within their respective classes. Sebra leverages a key local symmetry in Empirical Risk Minimization (ERM) training -- the ease of learning a sample via ERM inversely correlates with its spuriousity; the fewer spurious correlations a sample exhibits, the harder it is to learn, and vice versa. However, globally across iterations, ERM tends to deviate from this symmetry. Sebra dynamically steers ERM to correct this deviation, facilitating the sequential learning of attributes in increasing order of difficulty, ie, decreasing order of spuriosity. As a result, the sequence in which Sebra learns samples naturally provides spuriousity rankings. We use the resulting fine-grained bias characterization in a contrastive learning framework to mitigate biases from multiple sources. Extensive experiments show that Sebra consistently outperforms previous state-of-the-art unsupervised debiasing techniques across multiple standard benchmarks, including UrbanCars, BAR, and CelebA.

This work addresses the problem of active 3D mapping, where an agent must find an efficient trajectory to exhaustively reconstruct a new scene.Previous approaches mainly predict the next best view near the agent's location, which is prone to getting stuck in local areas. Additionally, existing indoor datasets are insufficient due to limited geometric complexity and inaccurate ground truth meshes.To overcome these limitations, we introduce a novel dataset AiMDoom with a map generator for the Doom video game, enabling to better benchmark active 3D mapping in diverse indoor environments.Moreover, we propose a new method we call next-best-path (NBP), which predicts long-term goals rather than focusing solely on short-sighted views.The model jointly predicts accumulated surface coverage gains for long-term goals and obstacle maps, allowing it to efficiently plan optimal paths with a unified model.By leveraging online data collection, data augmentation and curriculum learning, NBP significantly outperforms state-of-the-art methods on both the existing MP3D dataset and our AiMDoom dataset, achieving more efficient mapping in indoor environments of varying complexity.

Model editing methods modify specific behaviors of Large Language Models by altering a small, targeted set of network weights and require very little data and compute. These methods can be used for malicious applications such as inserting misinformation or simple trojans that result in adversary-specified behaviors when a trigger word is present. While previous editing methods have focused on relatively constrained scenarios that link individual words to fixed outputs, we show that editing techniques can integrate more complex behaviors with similar effectiveness. We develop Concept-ROT, a model editing-based method that efficiently inserts trojans which not only exhibit complex output behaviors, but also trigger on high-level concepts -- presenting an entirely new class of trojan attacks. Specifically, we insert trojans into frontier safety-tuned LLMs which trigger only in the presence of concepts such as 'computer science' or 'ancient civilizations.' When triggered, the trojans jailbreak the model, causing it to answer harmful questions that it would otherwise refuse. Our results further motivate concerns over the practicality and potential ramifications of trojan attacks on Machine Learning models.

Similar to other machine learning frameworks, Offline Reinforcement Learning (RL) is shown to be vulnerable to poisoning attacks, due to its reliance on externally sourced datasets, a vulnerability that is exacerbated by its sequential nature. To mitigate the risks posed by RL poisoning, we extend certified defenses to provide larger guarantees against adversarial manipulation, ensuring robustness for both per-state actions, and the overall expected cumulative reward. Our approach leverages properties of Differential Privacy, in a manner that allows this work to span both continuous and discrete spaces, as well as stochastic and deterministic environments---significantly expanding the scope and applicability of achievable guarantees. Empirical evaluations demonstrate that our approach ensures the performance drops to no more than 50% with up to 7% of the training data poisoned, significantly improving over the 0.008% in prior work (Wu et al., 2022), while producing certified radii that is 5 times larger as well. This highlights the potential of our framework to enhance safety and reliability in offline RL.

Jailbreaking attacks can effectively manipulate open-source large language models (LLMs) to produce harmful responses. However, these attacks exhibit limited transferability, failing to disrupt proprietary LLMs consistently. To reliably identify vulnerabilities in proprietary LLMs, this work investigates the transferability of jailbreaking attacks by analysing their impact on the model's intent perception. By incorporating adversarial sequences, these attacks can redirect the source LLM's focus away from malicious-intent tokens in the original input, thereby obstructing the model's intent recognition and eliciting harmful responses. Nevertheless, these adversarial sequences fail to mislead the target LLM's intent perception, allowing the target LLM to refocus on malicious-intent tokens and abstain from responding. Our analysis further reveals the inherent $\textit{distributional dependency}$ within the generated adversarial sequences, whose effectiveness stems from overfitting the source LLM's parameters, resulting in limited transferability to target LLMs. To this end, we propose the Perceived-importance Flatten (PiF) method, which uniformly disperses the model's focus across neutral-intent tokens in the original input, thus obscuring malicious-intent tokens without relying on overfitted adversarial sequences. Extensive experiments demonstrate that PiF provides an effective and efficient red-teaming evaluation for proprietary LLMs.

As latent diffusion models (LDMs) democratize image generation capabilities, there is a growing need to detect fake images. A good detector should focus on the generative model’s fingerprints while ignoring image properties such as semantic content, resolution, file format, etc. Fake image detectors are usually built in a data-driven way, where a model is trained to separate real from fake images. Existing works primarily investigate network architecture choices and training recipes. In this work, we argue that in addition to these algorithmic choices, we also require a well-aligned dataset of real/fake images to train a robust detector. For the family of LDMs, we propose a very simple way to achieve this: we reconstruct all the real images using the LDM's autoencoder, without any denoising operation. We then train a model to separate these real images from their reconstructions. The fakes created this way are extremely similar to the real ones in almost every aspect (e.g., size, aspect ratio, semantic content), which forces the model to look for the LDM decoder's artifacts. We empirically show that this way of creating aligned real/fake datasets, which also sidesteps the computationally expensive denoising process, helps in building a detector that focuses less on spurious correlations, something that a very popular existing method is susceptible to. Finally, to demonstrate the effectivenss of dataset alignment, we build a detector using images that are not natural objects, and present promising results. Overall, our work identifies the subtle but significant issues that arise when training a fake image detector and proposes a simple and inexpensive solution to address these problems.

Work on scaling laws has found that large language models (LMs) show predictable improvements to overall loss with increased scale (model size, training data, and compute). Here, we present evidence for the claim that LMs may show inverse scaling, or worse task performance with increased scale, e.g., due to flaws in the training objective and data. We present empirical evidence of inverse scaling on 11 datasets collected by running a public contest, the Inverse Scaling Prize, with a substantial prize pool. Through analysis of the datasets, along with other examples found in the literature, we identify four potential causes of inverse scaling: (i) preference to repeat memorized sequences over following in-context instructions, (ii) imitation of undesirable patterns in the training data, (iii) tasks containing an easy distractor task which LMs could focus on, rather than the harder real task, and (iv) correct but misleading few-shot demonstrations of the task. We release the winning datasets at inversescaling.com/data to allow for further investigation of inverse scaling. Our tasks have helped drive the discovery of U-shaped and inverted-U scaling trends, where an initial trend reverses, suggesting that scaling trends are less reliable at predicting the behavior of larger-scale models than previously understood. Overall, our results suggest that there are tasks for which increased model scale alone may not lead to progress, and that more careful thought needs to go into the data and objectives for training language models.

A distribution shift between the training and test data can severely harm performance of machine learning models. Importance weighting addresses this issue by assigning different weights to data points during training. We argue that existing heuristics for determining the weights are suboptimal, as they neglect the increase of the variance of the estimated model due to the limited sample size of the training data. We interpret the optimal weights in terms of a bias-variance trade-off, and propose a bi-level optimization procedure in which the weights and model parameters are optimized simultaneously. We apply this framework to existing importance weighting techniques for last-layer retraining of deep neural networks in the presence of sub-population shifts and show empirically that optimizing weights significantly improves generalization performance.

Variational Autoencoders (VAEs) have become increasingly popular and deployed in safety-critical applications. In such applications, we want to give certified probabilistic guarantees on performance under adversarial attacks. We propose a novel method, CIVET, for certified training of VAEs. CIVET depends on the key insight that we can bound worst-case VAE error by bounding the error on carefully chosen support sets at the latent layer. We show this point mathematically and present a novel training algorithm utilizing this insight. We show in an extensive evaluation across different datasets (in both the wireless and vision application areas), architectures, and perturbation magnitudes that our method outperforms SOTA methods achieving good standard performance with strong robustness guarantees.

Despite significant progress in Anomaly Detection (AD), the robustness of existing detection methods against adversarial attacks remains a challenge, compromising their reliability in critical real-world applications such as autonomous driving. This issue primarily arises from the AD setup, which assumes that training data is limited to a group of unlabeled normal samples, making the detectors vulnerable to adversarial anomaly samples during testing. Additionally, implementing adversarial training as a safeguard encounters difficulties, such as formulating an effective objective function without access to labels. An ideal objective function for adversarial training in AD should promote strong perturbations both within and between the normal and anomaly groups to maximize margin between normal and anomaly distribution. To address these issues, we first propose crafting a pseudo-anomaly group derived from normal group samples. Then, we demonstrate that adversarial training with contrastive loss could serve as an ideal objective function, as it creates both inter- and intra-group perturbations. However, we notice that spurious negative pairs compromise the conventional contrastive loss for achieving robust AD. Spurious negative pairs are those that should be mapped closely but are erroneously separated. These pairs introduce noise and misguide the direction of inter-group adversarial perturbations. To overcome the effect of spurious negative pairs, we define opposite pairs and adversarially pull them apart to strengthen inter-group perturbations. Experimental results demonstrate our superior performance in both clean and adversarial scenarios, with a 26.1% improvement in robust detection across various challenging benchmark datasets.

Contrastive learning models have demonstrated impressive abilities to capture semantic similarities by aligning representations in the embedding space. However, their performance can be limited by the quality of the training data and its inherent biases. While Preference Optimization (PO) methods such as Reinforcement Learning from Human Feedback (RLHF) and Direct Preference Optimization (DPO) have been applied to align generative models with human preferences, their use in contrastive learning has yet to be explored. This paper introduces a novel method for training contrastive learning models using different PO methods to break down complex concepts. Our method systematically aligns model behavior with desired preferences, enhancing performance on the targeted task. In particular, we focus on enhancing model robustness against typographic attacks and inductive biases, commonly seen in contrastive vision-language models like CLIP. Our experiments demonstrate that models trained using PO outperform standard contrastive learning techniques while retaining their ability to handle adversarial challenges and maintain accuracy on other downstream tasks. This makes our method well-suited for tasks requiring fairness, robustness, and alignment with specific preferences. We evaluate our method for tackling typographic attacks on images and explore its ability to disentangle gender concepts and mitigate gender bias, showcasing the versatility of our approach.

Contrastive Language-Image Pre-training (CLIP) excels in global alignment with language but exhibits limited sensitivity to spatial information, leading to strong performance in zero-shot classification tasks but underperformance in tasks requiring precise spatial understanding. Recent approaches have introduced Region-Language Alignment (RLA) to enhance CLIP's performance in dense multimodal tasks by aligning regional visual representations with corresponding text inputs. However, we find that CLIP ViTs fine-tuned with RLA suffer from notable loss in spatial awareness, which is crucial for dense prediction tasks. To address this, we propose the Spatial Correlation Distillation (SCD) framework, which preserves CLIP's inherent spatial structure and mitigates above degradation. To further enhance spatial correlations, we introduce a lightweight Refiner that extracts refined correlations directly from CLIP before feeding them into SCD, based on an intriguring finding that CLIP naturally capture high-quality dense features. Together, these components form a robust distillation framework that enables CLIP ViTs to integrate both visual-language and visual-centric improvements, achieving state-of-the-art results across various open-vocabulary dense prediction benchmarks.

Recent advances in Large Language Models (LLMs) have stimulated a significant paradigm shift in evolutionary optimization, where hand-crafted search heuristics are gradually replaced with LLMs serving as intelligent search operators. However, these studies still bear some notable limitations, including a challenge to balance exploitation with exploration, often leading to inferior solution diversity, as well as poor generalizability of problem solving across different task settings. These unsolved issues render the prowess of LLMs in robot design automation largely untapped. In this work, we present LASeR -- Large Language Model-Aided Evolutionary Search for Robot Design Automation. Leveraging a novel reflection mechanism termed DiRect, we elicit more knowledgeable exploratory behaviors from LLMs based on past search trajectories, reshaping the exploration-exploitation tradeoff with dual improvements in optimization efficiency and solution diversity. Additionally, with evolution fully grounded in task-related background information, we unprecedentedly uncover the inter-task reasoning capabilities of LLMs, facilitating generalizable design processes that effectively inspire zero-shot robot proposals for new applications. Our simulated experiments on voxel-based soft robots showcase distinct advantages of LASeR over competitive baselines. Code at https://github.com/WoodySJR/LASeR.

Machine learning models must continuously self-adjust themselves for novel data distribution in the open world. As the predominant principle, entropy minimization (EM) has been proven to be a simple yet effective cornerstone in existing test-time adaption (TTA) methods. While unfortunately its fatal limitation (i.e., overconfidence) tends to result in model collapse. For this issue, we propose to \textbf{\texttt{Co}}nservatively \textbf{\texttt{M}}inimize the \textbf{\texttt{E}}ntropy (\texttt{COME}), which is a simple drop-in replacement of traditional EM to elegantly address the limitation. In essence, \texttt{COME} explicitly models the uncertainty by characterizing a Dirichlet prior distribution over model predictions during TTA. By doing so, \texttt{COME} naturally regularizes the model to favor conservative confidence on unreliable samples. Theoretically, we provide a preliminary analysis to reveal the ability of \texttt{COME} in enhancing the optimization stability by introducing a data-adaptive lower bound on the entropy. Empirically, our method achieves state-of-the-art performance on commonly used benchmarks, showing significant improvements in terms of classification accuracy and uncertainty estimation under various settings including standard, life-long and open-world TTA, i.e., up to $34.5\%$ improvement on accuracy and $15.1\%$ on false positive rate. Our code is available at: \href{https://github.com/BlueWhaleLab/COME}{https://github.com/BlueWhaleLab/COME}.

Combining data from different sources can improve data analysis tasks such as clustering. However, most of the current multi-view clustering methods are limited to specific domains or rely on a suboptimal and computationally intensive two-stage process of representation learning and clustering. We propose an end-to-end deep learning-based multi-view clustering framework for general data types (such as images and tables). Our approach involves generating meaningful fused representations using a novel permutation-based canonical correlation objective. We provide a theoretical analysis showing how the learned embeddings approximate those obtained by supervised linear discriminant analysis (LDA). Cluster assignments are learned by identifying consistent pseudo-labels across multiple views. Additionally, we establish a theoretical bound on the error caused by incorrect pseudo-labels in the unsupervised representations compared to LDA. Extensive experiments on ten multi-view clustering benchmark datasets provide empirical evidence for the effectiveness of the proposed model.

Recently, there is a growing interest in creating computer-aided design (CAD) models based on user intent, known as controllable CAD generation. Existing work offers limited controllability and needs separate models for different types of control, reducing efficiency and practicality. To achieve controllable generation across all CAD construction hierarchies, such as sketch-extrusion, extrusion, sketch, face, loop and curve, we propose FlexCAD, a unified model by fine-tuning large language models (LLMs). First, to enhance comprehension by LLMs, we represent a CAD model as a structured text by abstracting each hierarchy as a sequence of text tokens. Second, to address various controllable generation tasks in a unified model, we introduce a hierarchy-aware masking strategy. Specifically, during training, we mask a hierarchy-aware field in the CAD text with a mask token. This field, composed of a sequence of tokens, can be set flexibly to represent various hierarchies. Subsequently, we ask LLMs to predict this masked field. During inference, the user intent is converted into a CAD text with a mask token replacing the part the user wants to modify, which is then fed into FlexCAD to generate new CAD models. Comprehensive experiments on public dataset demonstrate the effectiveness of FlexCAD in both generation quality and controllability.

Recently, contrastive learning has risen to be a promising paradigm for extracting meaningful data representations. Among various special designs, adding a projection head on top of the encoder during training and removing it for downstream tasks has proven to significantly enhance the performance of contrastive learning. However, despite its empirical success, the underlying mechanism of the projection head remains under-explored. In this paper, we develop an in-depth theoretical understanding of the projection head from the information-theoretic perspective. By establishing the theoretical guarantees on the downstream performance of the features before the projector, we reveal that an effective projector should act as an information bottleneck, filtering out the information irrelevant to the contrastive objective. Based on theoretical insights, we introduce modifications to projectors with training and structural regularizations. Empirically, our methods exhibit consistent improvement in the downstream performance across various real-world datasets, including CIFAR-10, CIFAR-100, and ImageNet-100. We believe our theoretical understanding on the role of the projection head will inspire more principled and advanced designs in this field. Code is available at \url{https://github.com/PKU-ML/Projector_Theory}.

Masked autoencoders (MAEs) represent a prominent self-supervised learning paradigm in computer vision. Despite their empirical success, the underlying mechanisms of MAEs remain insufficiently understood. Recent studies have attempted to elucidate the functioning of MAEs through contrastive learning and feature representation analysis, yet these approaches often provide only implicit insights. In this paper, we propose a new perspective for understanding MAEs by leveraging the information bottleneck principle in information theory. Our theoretical analyses reveal that optimizing the latent features to balance relevant and irrelevant information is key to improving MAE performance. Building upon our proofs, we introduce MI-MAE, a novel method that optimizes MAEs through mutual information maximization and minimization. By enhancing latent features to retain maximal relevant information between them and the output, and minimizing irrelevant information between them and the input, our approach achieves better performance. Extensive experiments on standard benchmarks show that MI-MAE significantly outperforms MAE models in tasks such as image classification, object detection, and semantic segmentation. Our findings validate the theoretical framework and highlight the practical advantages of applying the information bottleneck principle to MAEs, offering deeper insights for developing more powerful self-supervised learning models.

Deep InfoMax (DIM) is a well-established method for self-supervised representation learning (SSRL) based on maximization of the mutual information between the input and the output of a deep neural network encoder. Despite the DIM and contrastive SSRL in general being well-explored, the task of learning representations conforming to a specific distribution (i.e., distribution matching, DM) is still under-addressed. Motivated by the importance of DM to several downstream tasks (including generative modeling, disentanglement, outliers detection and other), we enhance DIM to enable automatic matching of learned representations to a selected prior distribution. To achieve this, we propose injecting an independent noise into the normalized outputs of the encoder, while keeping the same InfoMax training objective. We show that such modification allows for learning uniformly and normally distributed representations, as well as representations of other absolutely continuous distributions. Our approach is tested on various downstream tasks. The results indicate a moderate trade-off between the performance on the downstream tasks and quality of DM.

We study the discriminative probabilistic modeling on a continuous domain for the data prediction task of (multimodal) self-supervised representation learning. To address the challenge of computing the integral in the partition function for each anchor data, we leverage the multiple importance sampling (MIS) technique for robust Monte Carlo integration, which can recover InfoNCE-based contrastive loss as a special case. Within this probabilistic modeling framework, we conduct generalization error analysis to reveal the limitation of current InfoNCE-based contrastive loss for self-supervised representation learning and derive insights for developing better approaches by reducing the error of Monte Carlo integration. To this end, we propose a novel non-parametric method for approximating the sum of conditional probability densities required by MIS through convex optimization, yielding a new contrastive objective for self-supervised representation learning. Moreover, we design an efficient algorithm for solving the proposed objective. We empirically compare our algorithm to representative baselines on the contrastive image-language pretraining task. Experimental results on the CC3M and CC12M datasets demonstrate the superior overall performance of our algorithm. Our code is available at https://github.com/bokun-wang/NUCLR.

The Transformer architecture has inarguably revolutionized deep learning, overtaking classical architectures like multi-layer perceptions (MLPs) and convolutional neural networks (CNNs). At its core, the attention block differs in form and functionality from most other architectural components in deep learning—to the extent that, in comparison to MLPs/CNNs, Transformers are more often accompanied by adaptive optimizers, layer normalization, learning rate warmup, etc. The root causes behind these outward manifestations and the precise mechanisms that govern them remain poorly understood. In this work, we bridge this gap by providing a fundamental understanding of what distinguishes the Transformer from the other architectures—grounded in a theoretical comparison of the (loss) Hessian. Concretely, for a single self-attention layer, (a) we first entirely derive the Transformer’s Hessian and express it in matrix derivatives; (b) we then characterize it in terms of data, weight, and attention moment dependencies; and (c) while doing so further highlight the important structural differences to the Hessian of classical networks. Our results suggest that various common architectural and optimization choices in Transformers can be traced back to their highly non-linear dependencies on the data and weight matrices, which vary heterogeneously across parameters. Ultimately, our findings provide a deeper understanding of the Transformer’s unique optimization landscape and the challenges it poses.

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can learn meaningful data representations that enhance predictive tasks, we explore the potential for developing a unified generative model in the molecular domain that effectively addresses both molecular generation and property prediction tasks. However, the integration of these tasks is challenging due to inherent inconsistencies, making simple multi-task learning ineffective. To address this, we propose UniGEM, the first unified model to successfully integrate molecular generation and property prediction, delivering superior performance in both tasks. Our key innovation lies in a novel two-phase generative process, where predictive tasks are activated in the later stages, after the molecular scaffold is formed. We further enhance task balance through innovative training strategies. Rigorous theoretical analysis and comprehensive experiments demonstrate our significant improvements in both tasks. The principles behind UniGEM hold promise for broader applications, including natural language processing and computer vision.

Deep neural networks outperform kernel machines on several datasets due to feature learning that happens during gradient descent training. In this paper, we analyze the mechanism through which feature learning happens and use a notion of features that corresponds to discontinuities in the true label function. We hypothesize that the core feature learning mechanism is label function discontinuities attracting model function discontinuities during training. To test this hypothesis, we perform experiments on classification data where the true label function is given by an oblique decision tree. This setup allows easy enumeration of label function discontinuities, while still remaining intractable for static kernel/linear methods. We then design/construct a novel deep architecture called a Deep Linearly Gated Network (DLGN), whose discontinuities in the input space can be easily enumerated. In this setup, we provide supporting evidence demonstrating the movement of model function discontinuities towards the label function discontinuities during training. The easy enumerability of discontinuities in the DLGN also enables greater mechanistic interpretability. We demonstrate this by extracting the parameters of a high-accuracy decision tree from the parameters of a DLGN. We also show that the DLGN is competitive with ReLU networks and other tree-learning algorithms on several real-world tabular datasets.

Creating high-quality data for training robust language-instructed agents is a long-lasting challenge in embodied AI. In this paper, we introduce a Self-Refining Data Flywheel (SRDF) that generates high-quality and large-scale navigational instruction-trajectory pairs by iteratively refining the data pool through the collaboration between two models, the instruction generator and the navigator, without any human-in-the-loop annotation. Specifically, SRDF starts with using a base generator to create an initial data pool for training a base navigator, followed by applying the trained navigator to filter the data pool. This leads to higher-fidelity data to train a better generator, which can, in turn, produce higher-quality data for training the next-round navigator. Such a flywheel establishes a data self-refining process, yielding a continuously improved and highly effective dataset for large-scale language-guided navigation learning. Our experiments demonstrate that after several flywheel rounds, the navigator elevates the performance boundary from 70\% to 78\% SPL on the classic R2R test set, surpassing human performance (76\%) for the first time. Meanwhile, this process results in a superior generator, evidenced by a SPICE increase from 23.5 to 26.2, better than all previous VLN instruction generation methods. Finally, we demonstrate the scalability of our method through increasing environment and instruction diversity, andthe generalization ability of our pre-trained navigator across various downstream navigation tasks, surpassing state-of-the-art methods by a large margin in all cases.

Since the success of GPT, large language models (LLMs) have revolutionized machine learning and have initiated the so-called LLM prompting paradigm. In the era of LLMs, people train a single general-purpose LLM and provide the LLM with different prompts to perform different tasks. However, such empirical success largely lacks theoretical understanding. Here, we present the first theoretical study on the LLM prompting paradigm to the best of our knowledge. In this work, we show that prompting is in fact Turing-complete: there exists a finite-size Transformer such that for any computable function, there exists a corresponding prompt following which the Transformer computes the function. Furthermore, we show that even though we use only a single finite-size Transformer, it can still achieve nearly the same complexity bounds as that of the class of all unbounded-size Transformers. Overall, our result reveals that prompting can enable a single finite-size Transformer to be efficiently universal, which establishes a theoretical underpinning for prompt engineering in practice.

Sharpness-Aware Minimization (SAM) has substantially improved the generalization of neural networks under various settings. Despite the success, its effectiveness remains poorly understood. In this work, we discover an intriguing phenomenon in the training dynamics of SAM, shedding light on understanding its implicit bias towards flatter minima over Stochastic Gradient Descent (SGD). Specifically, we find that SAM efficiently selects flatter minima late in training. Remarkably, even a few epochs of SAM applied at the end of training yield nearly the same generalization and solution sharpness as full SAM training. Subsequently, we delve deeper into the underlying mechanism behind this phenomenon. Theoretically, we identify two phases in the learning dynamics after applying SAM late in training: i) SAM first escapes the minimum found by SGD exponentially fast; and ii) then rapidly converges to a flatter minimum within the same valley. Furthermore, we empirically investigate the role of SAM during the early training phase. We conjecture that the optimization method chosen in the late phase is more crucial in shaping the final solution's properties. Based on this viewpoint, we extend our findings from SAM to Adversarial Training.

Characterizing the computational power of neural network architectures in terms of formal language theory remains a crucial line of research, as it describes lower and upper bounds on the reasoning capabilities of modern AI. However, when empirically testing these bounds, existing work often leaves a discrepancy between experiments and the formal claims they are meant to support. The problem is that formal language theory pertains specifically to recognizers: machines that receive a string as input and classify whether it belongs to a language. On the other hand, it is common instead to evaluate language models on proxy tasks, e.g., language modeling or sequence-to-sequence transduction, that are similar in only an informal sense to the underlying theory. We correct this mismatch by training and evaluating neural networks directly as binary classifiers of strings, using a general method that can be applied to a wide variety of languages. As part of this, we extend an algorithm recently proposed by Snæbjarnarson et al. (2025) for efficient length-controlled sampling of strings from regular languages. We provide results on a variety of languages across the Chomsky hierarchy for three neural architectures: a simple RNN, an LSTM, and a causally-masked transformer. We find that the RNN and LSTM often outperform the transformer, and that auxiliary training objectives such as language modeling can help, although no single objective uniformly improves performance across languages and architectures. Our contributions will facilitate theoretically sound empirical testing of language recognition claims in future work. We have released our datasets as a benchmark called FLaRe (Formal Language Recognition), along with our code.

How is knowledge stored in an LLM’s weights? We study this via layer pruning: if removing a certain layer does not affect model performance in common question-answering benchmarks, then the weights in that layer are not necessary for storing the knowledge needed to answer those questions. To find these unnecessary parameters, we identify the optimal block of layers to prune by considering similarity across layers; then, to “heal” the damage, we perform a small amount of finetuning. Surprisingly, with this method we find minimal degradation of performance until after a large fraction (up to half) of the layers are removed for some common open-weight models. From a scientific perspective, the robustness of these LLMs to the deletion of layers implies either that current pretraining methods are not properly leveraging the parameters in the deeper layers of the network or that the shallow layers play a critical role in storing knowledge. For our study, we use parameter-efficient finetuning (PEFT) methods, specifically quantization and Low Rank Adapters (QLoRA), such that each of our experiments can be performed on a single 40GB A100 GPU.

Time-varying counterfactual prediction (TCP) from observational data supports the answer of when and how to assign multiple sequential treatments, yielding importance in various applications. Despite the progress achieved by recent advances, e.g., LSTM or Transformer based causal approaches, their capability of capturing interactions in long sequences remains to be improved in both prediction performance and running efficiency. In parallel with the development of TCP, the success of the state-space models (SSMs) has achieved remarkable progress toward long-sequence modeling with saved running time. Consequently, studying how Mamba simultaneously benefits the effectiveness and efficiency of TCP becomes a compelling research direction. In this paper, we propose to exploit advantages of the SSMs to tackle the TCP task, by introducing a counterfactual Mamba model with Covariate-based Decorrelation towards Selective Parameters (Mamba-CDSP). Motivated by the over-balancing problem in TCP of the direct covariate balancing methods, we propose to de-correlate between the current treatment and the representation of historical covariates, treatments, and outcomes, which can mitigate the confounding bias while preserve more covariate information. In addition, we show that the overall de-correlation in TCP is equivalent to regularizing the selective parameters of Mamba over each time step, which leads our approach to be effective and lightweight. We conducted extensive experiments on both synthetic and real-world datasets, demonstrating that Mamba-CDSP not only outperforms baselines by a large margin, but also exhibits prominent running efficiency.

How to accurately and efficiently assess AI-generated images (AIGIs) remains a critical challenge for generative models. Given the high costs and extensive time commitments required for user studies, many researchers have turned towards employing large multi-modal models (LMMs) as AIGI evaluators, the precision and validity of which are still questionable. Furthermore, traditional benchmarks often utilize mostly natural-captured content rather than AIGIs to test the abilities of LMMs, leading to a noticeable gap for AIGIs. Therefore, we introduce A-Bench in this paper, a benchmark designed to diagnose whether LMMs are masters at evaluating AIGIs. Specifically, A-Bench is organized under two key principles: 1) Emphasizing both high-level semantic understanding and low-level visual quality perception to address the intricate demands of AIGIs. 2) Various generative models are utilized for AIGI creation, and various LMMs are employed for evaluation, which ensures a comprehensive validation scope. Ultimately, 2,864 AIGIs from 16 text-to-image models are sampled, each paired with question-answers annotated by human experts. We hope that A-Bench will significantly enhance the evaluation process and promote the generation quality for AIGIs.

We introduce MLE-bench, a benchmark for measuring how well AI agents perform at machine learning engineering. To this end, we curate 75 ML engineering-related competitions from Kaggle, creating a diverse set of challenging tasks that test real-world ML engineering skills such as training models, preparing datasets, and running experiments. We establish human baselines for each competition using Kaggle's publicly available leaderboards. We use open-source agent scaffolds to evaluate several frontier language models on our benchmark, finding that the best-performing setup — OpenAI's o1-preview with AIDE scaffolding — achieves at least the level of a Kaggle bronze medal in 16.9% of competitions. In addition to our main results, we investigate various forms of resource-scaling for AI agents and the impact of contamination from pre-training. We open-source our benchmark code https://github.com/openai/mle-bench to facilitate future research in understanding the ML engineering capabilities of AI agents.

Search is an ability foundational in many important tasks, and recent studies have shown that large language models (LLMs) struggle to perform search robustly. It is unknown whether this inability is due to a lack of data, insufficient model parameters, or fundamental limitations of the transformer architecture. In this work, we use the foundational graph connectivity problem as a testbed to generate effectively limitless high-coverage data to train small transformers and test whether they can learn to perform search. We find that, when given the right training distribution, the transformer is able to learn to search.We analyze the algorithm that the transformer has learned through a novel mechanistic interpretability technique that enables us to extract the computation graph from the trained model. We find that for each vertex in the input graph, transformers compute the set of vertices reachable from that vertex. Each layer then progressively expands these sets, allowing the model to search over a number of vertices exponential in the number of layers.However, we find that as the input graph size increases, the transformer has greater difficulty in learning the task. This difficulty is not resolved even as the number of parameters is increased, suggesting that increasing model scale will not lead to robust search abilities. We also find that performing search in-context (i.e., chain-of-thought) does not resolve this inability to learn to search on larger graphs.

Machine unlearning is a critical area of research aimed at safeguarding data privacy by enabling the removal of sensitive information from machine learning models. One unique challenge in this field is catastrophic unlearning, where erasing specific data from a well-trained model unintentionally removes essential knowledge, causing the model to deviate significantly from a retrained one. To address this, we introduce a novel approach that regularizes the unlearning process by utilizing synthesized mixup samples, which simulate the data susceptible to catastrophic effects. At the core of our approach is a generator-unlearner framework, MixUnlearn, where a generator adversarially produces challenging mixup examples, and the unlearner effectively forgets target information based on these synthesized data. Specifically, we first introduce a novel contrastive objective to train the generator in an adversarial direction: generating examples that prompt the unlearner to reveal information that should be forgotten, while losing essential knowledge. Then the unlearner, guided by two other contrastive loss terms, processes the synthesized and real data jointly to ensure accurate unlearning without losing critical knowledge, overcoming catastrophic effects. Extensive evaluations across benchmark datasets demonstrate that our method significantly outperforms state-of-the-art approaches, offering a robust solution to machine unlearning. This work not only deepens understanding of unlearning mechanisms but also lays the foundation for effective machine unlearning with mixup augmentation.

Task and Motion Planning (TAMP) is a computationally challenging robotics problem due to the tight coupling of discrete symbolic planning and continuous geometric planning of robot motions. In particular, planning manipulation tasks in complex 3D environments leads to a large number of costly geometric planner queries to verify the feasibility of considered actions and plan their motions. To address this issue, we propose Geometric Reasoning Networks (GRN), a graph neural network (GNN)-based model for action and grasp feasibility prediction, designed to significantly reduce the dependency on the geometric planner. Moreover, we introduce two key interpretability mechanisms: inverse kinematics (IK) feasibility prediction and grasp obstruction (GO) estimation. These modules not only improve feasibility predictions accuracy, but also explain why certain actions or grasps are infeasible, thus allowing a more efficient search for a feasible solution. Through extensive experimental results, we show that our model outperforms state-of-the-art methods, while maintaining generalizability to more complex environments, diverse object shapes, multi-robot settings, and real-world robots.

Interleaved multimodal comprehension and generation, enabling models to produce and interpret both images and text in arbitrary sequences, have become a pivotal area in multimodal learning. Despite significant advancements, the evaluation of this capability remains insufficient. Existing benchmarks suffer from limitations in data scale, scope, and evaluation depth, while current evaluation metrics are often costly or biased, lacking in reliability for practical applications. To address these challenges, we introduce MMIE, a large-scale knowledge-intensive benchmark for evaluating interleaved multimodal comprehension and generation in Large Vision-Language Models (LVLMs). MMIE comprises 20K meticulously curated multimodal queries, spanning 3 categories, 12 fields, and 102 subfields, including mathematics, coding, physics, literature, health, and arts. It supports both interleaved inputs and outputs, offering a mix of multiple-choice and open-ended question formats to evaluate diverse competencies. Moreover, we propose a reliable automated evaluation metric, leveraging a scoring model fine-tuned with human-annotated data and systematic evaluation criteria, aimed at reducing bias and improving evaluation accuracy. Extensive experiments demonstrate the effectiveness of our benchmark and metrics in providing a comprehensive evaluation of interleaved LVLMs. Specifically, we evaluate eight LVLMs, revealing that even the best models show significant room for improvement, with most achieving only moderate results. We believe MMIE will drive further advancements in the development of interleaved LVLMs.

The deployment of Deep Neural Networks (DNNs) in energy-constrained environments, such as Energy Harvesting Wireless Sensor Networks (EH-WSNs), introduces significant challenges due to the intermittent nature of power availability. This study introduces NExUME, a novel training methodology designed specifically for DNNs operating under such constraints. We propose a dynamic adjustment of training parameters—dropout rates and quantization levels—that adapt in real-time to the available energy, which varies in energy harvesting scenarios.This approach utilizes a model that integrates the characteristics of the network architecture and the specific energy harvesting profile. It dynamically adjusts training strategies, such as the intensity and timing of dropout and quantization, based on predictions of energy availability. This method not only conserves energy but also enhances the network’s adaptability, ensuring robust learning and inference capabilities even under stringent power constraints. Our results show a 6% to 22% improvement in accuracy over current methods, with an increase of less than 5% in computational overhead. This paper details the development of the adaptive training framework, describes the integration of energy profiles with dropout and quantization adjustments, and presents a comprehensive evaluation using real-world data. Additionally, we introduce a novel dataset aimed at furthering the application of energy harvesting in computational settings.

The Lottery Ticket Hypothesis (LTH) posits the existence of a sparse subnetwork (a.k.a. winning ticket) that can generalize comparably to its over-parameterized counterpart when trained from scratch.The common approach to finding a winning ticket is to preserve the original strong generalization through Iterative Pruning (IP) and transfer information useful for achieving the learned generalization by applying the resulting sparse mask to an untrained network.However, existing IP methods still struggle to generalize their observations beyond ad-hoc initialization and small-scale architectures or datasets, or they bypass these challenges by applying their mask to trained weights instead of initialized ones.In this paper, we demonstrate that the parameter sign configuration plays a crucial role in conveying useful information for generalization to any randomly initialized network.Through linear mode connectivity analysis, we observe that a sparse network trained by an existing IP method can retain its basin of attraction if its parameter signs and normalization layer parameters are preserved.To take a step closer to finding a winning ticket, we alleviate the reliance on normalization layer parameters by preventing high error barriers along the linear path between the sparse network trained by our method and its counterpart with initialized normalization layer parameters.Interestingly, across various architectures and datasets, we observe that any randomly initialized network can be optimized to exhibit low error barriers along the linear path to the sparse network trained by our method by inheriting its sparsity and parameter sign information, potentially achieving performance comparable to the original.The code is available at https://github.com/JungHunOh/AWS_ICLR2025.git.

The weak-to-strong generalization phenomenon is the driver for important machine learning applications including highly data-efficient learning and, most recently, performing superalignment. While decades of research have resulted in numerous algorithms that produce strong empirical performance, understanding what aspects of data enable weak-to-strong generalization has been understudied. We propose a simple data-centric mechanism that characterizes weak-to-strong generalization: the overlap density. Intuitively, generalization tracks the number of points that contain overlaps, i.e., both easy patterns (learnable by a weak model) and challenging patterns (only learnable by a stronger model), as with such points, weak predictions can be used to learn challenging patterns by stronger models. And, we provide a practical overlap detection algorithm to find overlap density from data. Finally, we provide an algorithm to learn, among multiple sources of data, which to query when seeking to maximize overlap density and thereby enhance weak-to-strong generalization. We provide a theoretical result showing that the generalization benefit is a function of the overlap density and a regret bound of our data selection algorithm. Empirically, we validate the mechanism and the overlap detection algorithm on a wide array of settings.

Sparse regularization techniques are well-established in machine learning, yet their application in neural networks remains challenging due to the non-differentiability of penalties like the $L_1$ norm, which is incompatible with stochastic gradient descent. A promising alternative is shallow weight factorization, where weights are decomposed into two factors, allowing for smooth optimization of $L_1$-penalized neural networks by adding differentiable $L_2$ regularization to the factors. In this work, we introduce deep weight factorization, extending previous shallow approaches to more than two factors. We theoretically establish equivalence of our deep factorization with non-convex sparse regularization and analyze its impact on training dynamics and optimization. Due to the limitations posed by standard training practices, we propose a tailored initialization scheme and identify important learning rate requirements necessary for training factorized networks.We demonstrate the effectiveness of our deep weight factorization through experiments on various architectures and datasets, consistently outperforming its shallow counterpart and widely used pruning methods.

Bilevel optimization has witnessed a resurgence of interest, driven by its critical role in trustworthy and efficient AI applications. Recent focus has been on finding efficient methods with provable convergence guarantees. However, while many prior works have established convergence to stationary points or local minima, obtaining the global optimum of bilevel optimization remains an important yet open problem. The difficulty lies in the fact that unlike many prior non-convex single-level problems, bilevel problems often do not admit a ``benign" landscape, and may indeed have multiple spurious local solutions. Nevertheless, attaining the global optimality is indispensable for ensuring reliability, safety, and cost-effectiveness, particularly in high-stakes engineering applications that rely on bilevel optimization. In this paper, we first explore the challenges of establishing a global convergence theory for bilevel optimization, and present two sufficient conditions for global convergence. We provide {\em algorithm-dependent} proofs to rigorously substantiate these sufficient conditions on two specific bilevel learning scenarios: representation learning and data hypercleaning (a.k.a. reweighting). Experiments corroborate the theoretical findings, demonstrating convergence to global minimum in both cases.

Light decoder-based solvers have gained popularity for solving vehicle routing problems (VRPs) due to their efficiency and ease of integration with reinforcement learning algorithms. However, they often struggle with generalization to larger problem instances or different VRP variants. This paper revisits light decoder-based approaches, analyzing the implications of their reliance on static embeddings and the inherent challenges that arise. Specifically, we demonstrate that in the light decoder paradigm, the encoder is implicitly tasked with capturing information for all potential decision scenarios during solution construction within a single set of embeddings, resulting in high information density. Furthermore, our empirical analysis reveals that the overly simplistic decoder struggles to effectively utilize this dense information, particularly as task complexity increases, which limits generalization to out-of-distribution (OOD) settings. Building on these insights, we show that enhancing the decoder capacity, with a simple addition of identity mapping and a feed-forward layer, can considerably alleviate the generalization issue. Experimentally, our method significantly enhances the OOD generalization of light decoder-based approaches on large-scale instances and complex VRP variants, narrowing the gap with the heavy decoder paradigm. Our code is available at: https://github.com/ziweileonhuang/reld-nco.

Deep learning has proven to be effective in a wide variety of loss minimization problems.However, many applications of interest, like minimizing projected Bellman error and min-max optimization, cannot be modelled as minimizing a scalar loss function but instead correspond to solving a variational inequality (VI) problem.This difference in setting has caused many practical challenges as naive gradient-based approaches from supervised learning tend to diverge and cycle in the VI case.In this work, we propose a principled surrogate-based approach compatible with deep learning to solve VIs.We show that our surrogate-based approach has three main benefits: (1) under assumptions that are realistic in practice (when hidden monotone structure is present, interpolation, and sufficient optimization of the surrogates), it guarantees convergence, (2) it provides a unifying perspective of existing methods, and (3) is amenable to existing deep learning optimizers like ADAM.Experimentally, we demonstrate our surrogate-based approach is effective in min-max optimization and minimizing projected Bellman error. Furthermore, in the deep reinforcement learning case, we propose a novel variant of TD(0) which is more compute and sample efficient.

While momentum-based optimization algorithms are commonly used in the notoriously non-convex optimization problems of deep learning, their analysis has historically been restricted to the convex and strongly convex setting. In this article, we partially close this gap between theory and practice and demonstrate that virtually identical guarantees can be obtained in optimization problems with a 'benign' non-convexity. We show that these weaker geometric assumptions are well justified in overparametrized deep learning, at least locally. Variations of this result are obtained for a continuous time model of Nesterov's accelerated gradient descent algorithm (NAG), the classical discrete time version of NAG, and versions of NAG with stochastic gradient estimates with purely additive noise and with noise that exhibits both additive and multiplicative scaling.

Constrained bilevel optimization tackles nested structures present in constrained learning tasks like constrained meta-learning, adversarial learning, and distributed bilevel optimization. However, existing bilevel optimization methods mostly are typically restricted to specific constraint settings, such as linear lower-level constraints. In this work, we overcome this limitation and develop a new single-loop, Hessian-free constrained bilevel algorithm capable of handling more general lower-level constraints. We achieve this by employing a doubly regularized gap function tailored to the constrained lower-level problem, transforming constrained bilevel optimization into an equivalent single-level optimization problem with a single smooth constraint. We rigorously establish the non-asymptotic convergence analysis of the proposed algorithm under the convexity of lower-level problem, avoiding the need for strong convexity assumptions on the lower-level objective or coupling convexity assumptions on lower-level constraints found in existing literature. Additionally, the generality of our method allows for its extension to bilevel optimization with minimax lower-level problem. We evaluate the effectiveness and efficiency of our algorithm on various synthetic problems, typical hyperparameter learning tasks, and generative adversarial network.

Developing agents capable of navigating to a target location based on language instructions and visual information, known as vision-language navigation (VLN), has attracted widespread interest. Most research has focused on ground-based agents, while UAV-based VLN remains relatively underexplored. Recent efforts in UAV vision-language navigation predominantly adopt ground-based VLN settings, relying on predefined discrete action spaces and neglecting the inherent disparities in agent movement dynamics and the complexity of navigation tasks between ground and aerial environments. To address these disparities and challenges, we propose solutions from three perspectives: platform, benchmark, and methodology. To enable realistic UAV trajectory simulation in VLN tasks, we propose the OpenUAV platform, which features diverse environments, realistic flight control, and extensive algorithmic support. We further construct a target-oriented VLN dataset consisting of approximately 12k trajectories on this platform, serving as the first dataset specifically designed for realistic UAV VLN tasks. To tackle the challenges posed by complex aerial environments, we propose an assistant-guided UAV object search benchmark called UAV-Need-Help, which provides varying levels of guidance information to help UAVs better accomplish realistic VLN tasks. We also propose a UAV navigation LLM that, given multi-view images, task descriptions, and assistant instructions, leverages the multimodal understanding capabilities of the MLLM to jointly process visual and textual information, and performs hierarchical trajectory generation. The evaluation results of our method significantly outperform the baseline models, while there remains a considerable gap between our results and those achieved by human operators, underscoring the challenge presented by the UAV-Need-Help task.

In this paper, we study the loss landscape of one-hidden-layer neural networks with ReLU-like activation functions trained with the empirical squared loss using gradient descent (GD). We identify the stationary points of such networks, which significantly slow down loss decrease during training. To capture such points while accounting for the non-differentiability of the loss, the stationary points that we study are directional stationary points, rather than other notions like Clarke stationary points. We show that, if a stationary point does not contain "escape neurons", which are defined with first-order conditions, it must be a local minimum. Moreover, for the scalar-output case, the presence of an escape neuron guarantees that the stationary point is not a local minimum. Our results refine the description of the saddle-to-saddle training process starting from infinitesimally small (vanishing) initialization for shallow ReLU-like networks: By precluding the saddle escape types that previous works did not rule out, we advance one step closer to a complete picture of the entire dynamics. Moreover, we are also able to fully discuss how network embedding, which is to instantiate a narrower network with a wider network, reshapes the stationary points.

Understanding the training dynamics of deep neural networks is challenging due to their high-dimensional nature and intricate loss landscapes. Recent studies have revealed that, along the training trajectory, the gradient approximately aligns with a low-rank top eigenspace of the training loss Hessian, referred to as the dominant subspace. Given this alignment, this paper explores whether neural networks can be trained within the dominant subspace, which, if feasible, could lead to more efficient training methods. Our primary observation is that when the SGD update is projected onto the dominant subspace, the training loss does not decrease further.This suggests that the observed alignment between the gradient and the dominant subspace is spurious. Surprisingly, projecting out the dominant subspace proves to be just as effective as the original update, despite removing the majority of the original update component. We observe similar behavior across practical setups, including the large learning rate regime (also known as Edge of Stability), Sharpness-Aware Minimization, momentum, and adaptive optimizers. We discuss the main causes and implications of this spurious alignment, shedding light on the dynamics of neural network training.

Two-stage adaptive robust optimization (ARO) is a powerful approach for planning under uncertainty, balancing first-stage decisions with recourse decisions made after uncertainty is realized. To account for uncertainty, modelers typically define a simple uncertainty set over which potential outcomes are considered. However, classical methods for defining these sets unintentionally capture a wide range of unrealistic outcomes, resulting in overly-conservative and costly planning in anticipation of unlikely contingencies. In this work, we introduce AGRO, a solution algorithm that performs adversarial generation for two-stage adaptive robust optimization using a variational autoencoder. AGRO generates high-dimensional contingencies that are simultaneously adversarial and realistic, improving the robustness of first-stage decisions at a lower planning cost than standard methods. To ensure generated contingencies lie in high-density regions of the uncertainty distribution, AGRO defines a tight uncertainty set as the image of "latent" uncertainty sets under the VAE decoding transformation. Projected gradient ascent is then used to maximize recourse costs over the latent uncertainty sets by leveraging differentiable optimization methods. We demonstrate the cost-efficiency of AGRO by applying it to both a synthetic production-distribution problem and a real-world power system expansion setting. We show that AGRO outperforms the standard column-and-constraint algorithm by up to 1.8% in production-distribution planning and up to 8% in power system expansion.

This paper studies stochastic contextual bandits with knapsack constraints (CBwK), where a learner observes a context, takes an action, receives a reward, and incurs a vector of costs at every round. The learner aims to maximize the cumulative rewards across $T$ rounds under the knapsack constraints with an initial budget of $B$. We study CBwK in the small budget regime where the budget $B = \Omega(\sqrt{T})$and propose an Adaptive and Universal Primal--Dual algorithm (AUPD) that achieves strong regret performance: i) AUPD achieves $\tilde{O}((1 + \frac{\nu^*}{\delta b})\sqrt{T})$ regret under the strict feasibility assumption without any prior information, matching the best-known bounds;ii) AUPD achieves $\tilde{O}(\sqrt{T}+ \frac{\nu^*}{\sqrt{b}}T^{\frac{3}{4}})$ regret without strict feasibility assumption, which, to the best of our knowledge, is the first result in the literature. Here, the parameter $\nu^*$ represents the optimal average reward; $b=B/T$ is the average budget and $\delta b$ is the feasibility/safety margin.We establish these strong results through the adaptive budget-aware design, which effectively balances reward maximization and budget consumption. We provide a new perspective on analyzing budget consumption using the Lyapunov drift method, along with a refined analysis of its cumulative variance. Our theory is further supported by experiments conducted on a large-scale dataset.

Learning-based methods have gained attention as general-purpose solvers due to their ability to automatically learn problem-specific heuristics, reducing the need for manually crafted heuristics. However, these methods often face scalability challenges. To address these issues, the improved Sampling algorithm for Combinatorial Optimization (iSCO), using discrete Langevin dynamics, has been proposed, demonstrating better performance than several learning-based solvers. This study proposes a different approach that integrates gradient-based update through continuous relaxation, combined with Quasi-Quantum Annealing (QQA). QQA smoothly transitions the objective function, starting from a simple convex function, minimized at half-integral values, to the original objective function, where the relaxed variables are minimized only in the discrete space. Furthermore, we incorporate parallel run communication leveraging GPUs to enhance exploration capabilities and accelerate convergence. Numerical experiments demonstrate that our method is a competitive general-purpose solver, achieving performance comparable to iSCO and learning-based solvers across various benchmark problems. Notably, our method exhibits superior speed-quality trade-offs for large-scale instances compared to iSCO, learning-based solvers, commercial solvers, and specialized algorithms.

Classification tasks play a fundamental role in various applications, spanning domains such as healthcare, natural language processing and computer vision. With the growing popularity and capacity of machine learning models, people can easily access trained classifiers as a service online or offline. However, model use comes with a cost and classifiers of higher capacity (such as large foundation models) usually incur higher inference costs. To harness the respective strengths of different classifiers, we propose a principled approach, OCCAM, to compute the best classifier assignment strategy over classification queries (termed as the optimal model portfolio) so that the aggregated accuracy is maximized, under user-specified cost budgets. Our approach uses an unbiased and low-variance accuracy estimator and effectively computes the optimal solution by solving an integer linear programming problem. On a variety of real-world datasets, OCCAM achieves 40% cost reduction with little to no accuracy drop.

Analog dynamical accelerators (DXs) are a growing sub-field in computer architecture research, offering order-of-magnitude gains in power efficiency and latency over traditional digital methods in several machine learning, optimization, and sampling tasks. However, limited-capacity accelerators require hybrid analog/digital algorithms to solve real-world problems, commonly using large-neighborhood local search (LNLS) frameworks. Unlike fully digital algorithms, hybrid LNLS has no non-asymptotic convergence guarantees and no principled hyperparameter selection schemes, particularly limiting cross-device training and inference.In this work, we provide non-asymptotic convergence guarantees for hybrid LNLS by reducing to block Langevin Diffusion (BLD) algorithms.Adapting tools from classical sampling theory, we prove exponential KL-divergence convergence for randomized and cyclic block selection strategies using ideal DXs. With finite device variation, we provide explicit bounds on the 2-Wasserstein bias in terms of step duration, noise strength, and function parameters. Our BLD model provides a key link between established theory and novel computing platforms, and our theoretical results provide a closed-form expression linking device variation, algorithm hyperparameters, and performance.

We present a novel framework, StochastIc Network Graph Evolving operatoR (SINGER), for learning the evolution operator of high-dimensional partial differential equations (PDEs). The framework uses a sub-network to approximate the solution at the initial time step and stochastically evolves the sub-network parameters over time by a graph neural network to approximate the solution at later time steps. The framework is designed to inherit the desirable properties of the parametric solution operator, including graph topology, semigroup, and stability, with a theoretical guarantee. Numerical experiments on 8 evolution PDEs of 5,10,15,20-dimensions show that our method outperforms existing baselines in almost all cases (31 out of 32), and that our method generalizes well to unseen initial conditions, equation dimensions, sub-network width, and time steps.

Utilitarian algorithm configuration is a general-purpose technique for automatically searching the parameter space of a given algorithm to optimize its performance, as measured by a given utility function, on a given set of inputs. Recently introduced utilitarian configuration procedures offer optimality guarantees about the returned parameterization while provably adapting to the hardness of the underlying problem. However, the applicability of these approaches is severely limited by the fact that they only search a finite, relatively small set of parameters. They cannot effectively search the configuration space of algorithms with continuous or uncountable parameters. In this paper we introduce a new procedure, which we dub COUP (Continuous, Optimistic Utilitarian Procrastination). COUP is designed to search infinite parameter spaces efficiently to find good configurations quickly. Furthermore, COUP maintains the theoretical benefits of previous utilitarian configuration procedures when applied to finite parameter spaces but is significantly faster, both provably and experimentally.

Dexterous hands exhibit significant potential for complex real-world grasping tasks. While recent studies have primarily focused on learning policies for specific robotic hands, the development of a universal policy that controls diverse dexterous hands remains largely unexplored.In this work, we study the learning of cross-embodiment dexterous grasping policies using reinforcement learning (RL). Inspired by the capability of human hands to control various dexterous hands through teleoperation, we propose a universal action space based on the human hand's eigengrasps. The policy outputs eigengrasp actions that are then converted into specific joint actions for each robot hand through a retargeting mapping. We simplify the robot hand's proprioception to include only the positions of fingertips and the palm, offering a unified observation space across different robot hands. Our approach demonstrates an 80\% success rate in grasping objects from the YCB dataset across four distinct embodiments using a single vision-based policy. Additionally, our policy exhibits zero-shot generalization to two previously unseen embodiments and significant improvement in efficient finetuning. For further details and videos, visit our project page (https://sites.google.com/view/crossdex).

Vertical federated learning trains models from feature-partitioned datasets across multiple clients, who collaborate without sharing their local data. Standard approaches assume that all feature partitions are available during both training and inference. Yet, in practice, this assumption rarely holds, as for many samples only a subset of the clients observe their partition. However, not utilizing incomplete samples during training harms generalization, and not supporting them during inference limits the utility of the model. Moreover, if any client leaves the federation after training, its partition becomes unavailable, rendering the learned model unusable. Missing feature blocks are therefore a key challenge limiting the applicability of vertical federated learning in real-world scenarios. To address this, we propose LASER-VFL, a vertical federated learning method for efficient training and inference of split neural network-based models that is capable of handling arbitrary sets of partitions. Our approach is simple yet effective, relying on the sharing of model parameters and on task-sampling to train a family of predictors. We show that LASER-VFL achieves a $\mathcal{O}({1}/{\sqrt{T}})$ convergence rate for nonconvex objectives and, under the Polyak-Łojasiewicz inequality, it achieves linear convergence to a neighborhood of the optimum. Numerical experiments show improved performance of LASER-VFL over the baselines. Remarkably, this is the case even in the absence of missing features. For example, for CIFAR-100, we see an improvement in accuracy of $19.3$\% when each of four feature blocks is observed with a probability of 0.5 and of $9.5$\% when all features are observed. The code for this work is available at https://github.com/Valdeira/LASER-VFL.

We study distributed adaptive algorithms with local updates (intermittent communication). Despite the great empirical success of adaptive methods in distributed training of modern machine learning models, the theoretical benefits of local updates within adaptive methods, particularly in terms of reducing communication complexity, have not been fully understood yet. In this paper, for the first time, we prove that \em Local SGD \em with momentum (\em Local \em SGDM) and \em Local \em Adam can outperform their minibatch counterparts in convex and weakly convex settings in certain regimes, respectively. Our analysis relies on a novel technique to prove contraction during local iterations, which is a crucial yet challenging step to show the advantages of local updates, under generalized smoothness assumption and gradient clipping strategy.

We analyze two variants of Local Gradient Descent applied to distributed logistic regression with heterogeneous, separable data and show convergence at the rate $O(1/KR)$ for $K$ local steps and sufficiently large $R$ communication rounds. In contrast, all existing convergence guarantees for Local GD applied to any problem are at least $\Omega(1/R)$, meaning they fail to show the benefit of local updates. The key to our improved guarantee is showing progress on the logistic regression objective when using a large stepsize $\eta \gg 1/K$, whereas prior analysis depends on $\eta \leq 1/K$.

3D Gaussian Splatting (3DGS) is increasingly popular for 3D reconstruction due to its superior visual quality and rendering speed. However, 3DGS training currently occurs on a single GPU, limiting its ability to handle high-resolution and large-scale 3D reconstruction tasks due to memory constraints. We introduce Grendel, a distributed system designed to partition 3DGS parameters and parallelize computation across multiple GPUs. As each Gaussian affects a small, dynamic subset of rendered pixels, Grendel employs sparse all-to-all communication to transfer the necessary Gaussians to pixel partitions and performs dynamic load balancing. Unlike existing 3DGS systems that train using one camera view image at a time, Grendel supports batched training with multiple views. We explore various optimization hyperparameter scaling strategies and find that a simple sqrt(batch-size) scaling rule is highly effective. Evaluations using large-scale, high-resolution scenes show that Grendel enhances rendering quality by scaling up 3DGS parameters across multiple GPUs. On the 4K ``Rubble'' dataset, we achieve a test PSNR of 27.28 by distributing 40.4 million Gaussians across 16 GPU, compared to a PSNR of 26.28 using 11.2 million Gaussians on a single GPU. Grendel is an open-source project available at: https://github.com/nyu-systems/Grendel-GS

We introduce a novel optimization problem formulation that departs from the conventional way of minimizing machine learning model loss as a black-box function. Unlike traditional formulations, the proposed approach explicitly incorporates an initially pre-trained model and random sketch operators, allowing for sparsification of both the model and gradient during training. We establish insightful properties of the proposed objective function and highlight its connections to the standard formulation. Furthermore, we present several variants of the Stochastic Gradient Descent (SGD) method adapted to the new problem formulation, including SGD with general sampling, a distributed version, and SGD with variance reduction techniques. We achieve tighter convergence rates and relax assumptions, bridging the gap between theoretical principles and practical applications, covering several important techniques such as Dropout and Sparse training. This work presents promising opportunities to enhance the theoretical understanding of model training through a sparsification-aware optimization approach.

SMILES, a crucial textual representation of molecular structures, has garnered significant attention as a foundation for pre-trained language models (LMs). However, most existing pre-trained SMILES LMs focus solely on the single-token level supervision during pre-training, failing to fully leverage the substructural information of molecules. This limitation makes the pre-training task overly simplistic, preventing the models from capturing richer molecular semantic information. Moreover, during pre-training, these SMILES LMs only process corrupted SMILES inputs, never encountering any valid SMILES, which leads to a train-inference mismatch. To address these challenges, we propose SMI-Editor, a novel edit-based pre-trained SMILES LM. SMI-Editor disrupts substructures within a molecule at random and feeds the resulting SMILES back into the model, which then attempts to restore the original SMILES through an editing process. This approach not only introduces fragment-level training signals, but also enables the use of valid SMILES as inputs, allowing the model to learn how to reconstruct complete molecules from these incomplete structures. As a result, the model demonstrates improved scalability and an enhanced ability to capture fragment-level molecular information. Experimental results show that SMI-Editor achieves state-of-the-art performance across multiple downstream molecular tasks, and even outperforming several 3D molecular representation models.

Operations Research (OR) is vital for decision-making in many industries. While recent OR methods have seen significant improvements in automation and efficiency through integrating Large Language Models (LLMs), they still struggle to produce meaningful explanations. This lack of clarity raises concerns about transparency and trustworthiness in OR applications. To address these challenges, we propose a comprehensive framework, Explainable Operations Research (EOR), emphasizing actionable and understandable explanations accompanying optimization. The core of EOR is the concept of Decision Information, which emerges from what-if analysis and focuses on evaluating the impact of complex constraints (or parameters) changes on decision-making. Specifically, we utilize bipartite graphs to quantify the changes in the OR model and adopt LLMs to improve the explanation capabilities. Additionally, we introduce the first industrial benchmark to rigorously evaluate the effectiveness of explanations and analyses in OR, establishing a new standard for transparency and clarity in the field.

Investigating flat minima on loss surfaces in parameter space is well-documented in the supervised learning context, highlighting its advantages for model generalization. However, limited attention has been paid to the reinforcement learning (RL) context, where the impact of flatter reward landscapes in policy parameter space remains largely unexplored. Beyond merely extrapolating from supervised learning, which suggests a link between flat reward landscapes and enhanced generalization, we aim to formally connect the flatness of the reward surface to the robustness of RL models. In policy models where a deep neural network determines actions, flatter reward landscapes in response to parameter perturbations lead to consistent rewards even when actions are perturbed. Moreover, robustness to action perturbations further enhances robustness against other variations, such as changes in state transition probabilities and reward functions. We extensively simulate various RL environments, confirming the consistent benefits of flatter reward landscapes in enhancing the robustness of RL under diverse conditions, including action selection, transition dynamics, and reward functions. The code for these experiments is available at https://github.com/HK-05/flatreward-RRL.

While there has been significant progress in evaluating and comparing different representations for learning on protein data, the role of surface-based learning approaches remains not well-understood. In particular, there is a lack of direct and fair benchmark comparison between the best available surface-based learning methods against alternative representations such as graphs. Moreover, the few existing surface-based approaches either use surface information in isolation or, at best, perform global pooling between surface and graph-based architectures. In this work, we fill this gap by first adapting a state-of-the-art surface encoder for protein learning tasks. We then perform a direct and fair comparison of the resulting method against alternative approaches within the Atom3D benchmark, highlighting the limitations of pure surface-based learning. Finally, we propose an integrated approach, which allows learned feature sharing between graphs and surface representations on the level of nodes and vertices \textit{across all layers}. We demonstrate that the resulting architecture achieves state-of-the-art results on all tasks in the Atom3D benchmark, while adhering to the strict benchmark protocol, as well as more broadly on binding site identification and binding pocket classification. Furthermore, we use coarsened surfaces and optimize our approach for efficiency, making our tool competitive in training and inference time with existing techniques.Code can be found online: https://github.com/Vincentx15/atomsurf

Visual imitation learning methods demonstrate strong performance, yet they lack generalization when faced with visual input perturbations like variations in lighting and textures. This limitation hampers their practical application in real-world settings. To address this, we propose Stem-OB that leverages the inversion process of pretrained image diffusion models to suppress low-level visual differences while maintaining high-level scene structures. This image inversion process is akin to transforming the observation into a shared representation, from which other observations also stem. Stem-OB offers a simple yet effective plug-and-play solution that stands in contrast to data augmentation approaches. It demonstrates robustness to various unspecified appearance changes without the need for additional training. We provide theoretical insights and empirical results that validate the efficacy of our approach in simulated and real settings. Stem-OB shows an exceptionally significant improvement in real-world robotic tasks, where challenging light and appearance changes are present, with an average increase of 22.2% in success rates compared to the best baseline. Please refer to this link for more videos and details.

Whole-body control for humanoids is challenging due to the high-dimensional nature of the problem, coupled with the inherent instability of a bipedal morphology. Learning from visual observations further exacerbates this difficulty. In this work, we explore highly data-driven approaches to visual whole-body humanoid control based on reinforcement learning, without any simplifying assumptions, reward design, or skill primitives. Specifically, we propose a hierarchical world model in which a high-level agent generates commands based on visual observations for a low-level agent to execute, both of which are trained with rewards. Our approach produces highly performant control policies in 8 tasks with a simulated 56-DoF humanoid, while synthesizing motions that are broadly preferred by humans. Code and videos: https://www.nicklashansen.com/rlpuppeteer

Linear temporal logic (LTL) has recently been adopted as a powerful formalism for specifying complex, temporally extended tasks in multi-task reinforcement learning (RL). However, learning policies that efficiently satisfy arbitrary specifications not observed during training remains a challenging problem. Existing approaches suffer from several shortcomings: they are often only applicable to finite-horizon fragments of LTL, are restricted to suboptimal solutions, and do not adequately handle safety constraints. In this work, we propose a novel learning approach to address these concerns. Our method leverages the structure of Büchi automata, which explicitly represent the semantics of LTL specifications, to learn policies conditioned on sequences of truth assignments that lead to satisfying the desired formulae. Experiments in a variety of discrete and continuous domains demonstrate that our approach is able to zero-shot satisfy a wide range of finite- and infinite-horizon specifications, and outperforms existing methods in terms of both satisfaction probability and efficiency. Code available at: https://deep-ltl.github.io/

Traditionally, reinforcement learning (RL) agents learn to solve new tasks by updating their neural network parameters through interactions with the task environment. However, recent works demonstrate that some RL agents, after certain pretraining procedures, can learn to solve unseen new tasks without parameter updates, a phenomenon known as in-context reinforcement learning (ICRL). The empirical success of ICRL is widely attributed to the hypothesis that the forward pass of the pretrained agent neural network implements an RL algorithm. In this paper, we support this hypothesis by showing, both empirically and theoretically, that when a transformer is trained for policy evaluation tasks, it can discover and learn to implement temporal difference learning in its forward pass.

Reinforcement learning (RL) promises a framework for near-universal problem-solving. In practice however, RL algorithms are often tailored to specific benchmarks, relying on carefully tuned hyperparameters and algorithmic choices. Recently, powerful model-based RL methods have shown impressive general results across benchmarks but come at the cost of increased complexity and slow run times, limiting their broader applicability. In this paper, we attempt to find a unifying model-free deep RL algorithm that can address a diverse class of domains and problem settings. To achieve this, we leverage model-based representations that approximately linearize the value function, taking advantage of the denser task objectives used by model-based RL while avoiding the costs associated with planning or simulated trajectories. We evaluate our algorithm, MR.Q, on a variety of common RL benchmarks with a single set of hyperparameters and show a competitive performance against domain-specific and general baselines, providing a concrete step towards building general-purpose model-free deep RL algorithms.

Model Predictive Control (MPC) has been demonstrated to be effective in continuous control tasks. When a world model and a value function are available, planning a sequence of actions ahead of time leads to a better policy. Existing methods typically obtain the value function and the corresponding policy in a model-free manner. However, we find that such an approach struggles with complex tasks, resulting in poor policy learning and inaccurate value estimation. To address this problem, we leverage the strengths of MPC itself. In this work, we introduce Bootstrapped Model Predictive Control (BMPC), a novel algorithm that performs policy learning in a bootstrapped manner. BMPC learns a network policy by imitating an MPC expert, and in turn, uses this policy to guide the MPC process. Combined with model-based TD-learning, our policy learning yields better value estimation and further boosts the efficiency of MPC. We also introduce a lazy reanalyze mechanism, which enables computationally efficient imitation learning. Our method achieves superior performance over prior works on diverse continuous control tasks. In particular, on challenging high-dimensional locomotion tasks, BMPC significantly improves data efficiency while also enhancing asymptotic performance and training stability, with comparable training time and smaller network sizes. Code is available at https://github.com/wertyuilife2/bmpc.

We propose RDC-SAT, a novel approach to optimize splitting heuristics in Divide-and-Conquer SAT solvers using deep reinforcement learning. Our method dynamically extracts features from the current solving state whenever a split is required. These features, such as learned clauses, variable activity scores, and clause LBD (Literal Block Distance) values, are represented as a graph. A GNN integrated with an Actor-Critic model processes this graph to determine the optimal split variable. Unlike traditional linear state transitions characterized by Markov processes, divide-and-conquer challenges involve tree-like state transitions. To address this, we developed a reinforcement learning environment based on the Painless framework that efficiently handles these transitions. Additionally, we designed different discounted reward functions for satisfiable and unsatisfiable SAT problems, capable of handling tree-like state transitions. We trained our model using the Decentralized Proximal Policy Optimization (DPPO) algorithm on phase transition random 3-SAT problems and implemented the RDC-SAT solver, which operates in both GPU-accelerated and non-GPU modes. Evaluations show that RDC-SAT significantly improves the performance of D\&C solvers on phase transition random 3-SAT datasets and generalizes well to the SAT Competition 2023 dataset, substantially outperforming traditional splitting heuristics.

In Model-Based Reinforcement Learning (MBRL), incorporating causal structures into dynamics models provides agents with a structured understanding of the environments, enabling efficient decision. Empowerment as an intrinsic motivation enhances the ability of agents to actively control their environments by maximizing the mutual information between future states and actions. We posit that empowerment coupled with causal understanding can improve controllability, while enhanced empowerment gain can further facilitate causal reasoning in MBRL. To improve learning efficiency and controllability, we propose a novel framework, Empowerment through Causal Learning (ECL), where an agent with the awareness of causal dynamics models achieves empowerment-driven exploration and optimizes its causal structure for task learning. Specifically, ECL operates by first training a causal dynamics model of the environment based on collected data. We then maximize empowerment under the causal structure for exploration, simultaneously using data gathered through exploration to update causal dynamics model to be more controllable than dense dynamics model without causal structure. In downstream task learning, an intrinsic curiosity reward is included to balance the causality, mitigating overfitting. Importantly, ECL is method-agnostic and is capable of integrating various causal discovery methods. We evaluate ECL combined with $3$ causal discovery methods across $6$ environments including pixel-based tasks, demonstrating its superior performance compared to other causal MBRL methods, in terms of causal discovery, sample efficiency, and asymptotic performance.

An important prerequisite for safe control is aligning the policy with the underlying constraints in the environment. In many real-world applications, due to the difficulty of manually specifying these constraints, existing works have proposed recovering constraints from expert demonstrations by solving the Inverse Constraint Learning (ICL) problem. However, ICL is inherently ill-posed, as multiple constraints can equivalently explain the experts' preferences, making the optimal solutions not uniquely identifiable. In this work, instead of focusing solely on a single constraint, we propose the novel approach of Exploratory ICL (ExICL). The goal of ExICL is to recover a diverse set of feasible constraints, thereby providing practitioners the flexibility to select the most appropriate constraint based on the practical needs of deployment. To achieve this goal, we design a generative diffusion verifier that guides the trajectory generation process using the probabilistic representation of an optimal constrained policy. By comparing these decisions with those made by expert agents, we can efficiently verify a candidate constraint. Driven by the verification feedback, ExICL implements an exploratory constraint update mechanism that strategically facilitates diversity within the collection of feasible constraints. Our empirical results demonstrate that ExICL can seamlessly and reliably generalize across different tasks and environments. The code is available at https://github.com/ZhaoRunyi/ExICL.

State-of-the-art methods for forecasting irregularly sampled time series with missing values predominantly rely on just four datasets and a few small toy examples for evaluation. While ordinary differential equations (ODE) are the prevalent models in science and engineering, a baseline model that forecasts a constant value outperforms ODE-based models from the last five years on three of these existing datasets. This unintuitive finding hampers further research on ODE-based models, a more plausible model family.In this paper, we develop a methodology to generate irregularly sampled multivariate time series (IMTS) datasets from ordinary differentialequations and to select challenging instances via rejection sampling. Using this methodology, we create Physiome-ODE, a large and sophisticated benchmark of IMTS datasets consisting of 50 individual datasets, derived from real-world ordinary differential equations from research in biology. Physiome-ODE is the first benchmark for IMTS forecasting that we are aware of and an order of magnitude larger than the current evaluation setting of four datasets. Using our benchmark Physiome-ODE, we show qualitatively completely different results than those derived from the current four datasets: on Physiome-ODE ODE-based models can play to their strength and our benchmark can differentiate in a meaningful way between different IMTS forecasting models. This way, we expect to give a new impulse to research on ODE-based time series modeling.

Offline reinforcement learning (RL) has garnered significant attention for its ability to learn effective policies from pre-collected datasets without the need for further environmental interactions. While promising results have been demonstrated in single-agent settings, offline multi-agent reinforcement learning (MARL) presents additional challenges due to the large joint state-action space and the complexity of multi-agent behaviors. A key issue in offline RL is the distributional shift, which arises when the target policy being optimized deviates from the behavior policy that generated the data. This problem is exacerbated in MARL due to the interdependence between agents' local policies and the expansive joint state-action space. Prior approaches have primarily addressed this challenge by incorporating regularization in the space of either Q-functions or policies. In this work, we propose a novel type of regularizer in the space of stationary distributions to address the distributional shift more effectively. Our algorithm, ComaDICE, provides a principled framework for offline cooperative MARL to correct the stationary distribution of the global policy, which is then leveraged to derive local policies for individual agents. Through extensive experiments on the offline multi-agent MuJoCo and StarCraft II benchmarks, we demonstrate that ComaDICE achieves superior performance compared to state-of-the-art offline MARL methods across nearly all tasks.

In this paper, we consider model-free federated reinforcement learning for tabular episodic Markov decision processes. Under the coordination of a central server, multiple agents collaboratively explore the environment and learn an optimal policy without sharing their raw data. Despite recent advances in federated $Q$-learning algorithms achieving near-linear regret speedup with low communication cost, existing algorithms only attain suboptimal regrets compared to the information bound. We propose a novel model-free federated $Q$-Learning algorithm, termed FedQ-Advantage. Our algorithm leverages reference-advantage decomposition for variance reduction and adopts three novel designs: separate event-triggered communication and policy switching, heterogeneous communication triggering conditions, and optional forced synchronization. We prove that our algorithm not only requires a lower logarithmic communication cost but also achieves an almost optimal regret, reaching the information bound up to a logarithmic factor and near-linear regret speedup compared to its single-agent counterpart when the time horizon is sufficiently large.

A major challenge for Multi-Agent Systems (MAS) is enabling agents to adapt dynamically to diverse environments in which opponents and teammates may continually change. Agents trained using conventional methods tend to excel only within the confines of their training cohorts; their performance drops significantly when confronting unfamiliar agents. To address this shortcoming, we introduce Inverse Attention Agents that adopt concepts from the Theory of Mind (ToM) implemented algorithmically using an attention mechanism trained in an end-to-end manner. Crucial to determining the final actions of these agents, the weights in their attention model explicitly represent attention to different goals. We furthermore propose an inverse attention network that deduces the ToM of agents based on observations and prior actions. The network infers the attentional states of other agents, thereby refining the attention weights to adjust the agent's final action. We conduct experiments in a continuous environment, tackling demanding tasks encompassing cooperation, competition, and a blend of both. They demonstrate that the inverse attention network successfully infers the attention of other agents, and that this information improves agent performance. Additional human experiments show that, compared to baseline agent models, our inverse attention agents exhibit superior cooperation with humans and better emulate human behaviors.

Collaboration is a key challenge in distributed multi-agent reinforcement learning (MARL) environments. Learning frameworks for these decentralized systems must weigh the benefits of explicit player coordination against the communication overhead and computational cost of sharing local observations and environmental data. Quantum computing has sparked a potential synergy between quantum entanglement and cooperation in multi-agent environments, which could enable more efficient distributed collaboration with minimal information sharing. This relationship is largely unexplored, however, as current state-of-the-art quantum MARL (QMARL) implementations rely on classical information sharing rather than entanglement over a quantum channel as a coordination medium. In contrast, in this paper, a novel framework dubbed entangled QMARL (eQMARL) is proposed. The proposed eQMARL is a distributed actor-critic framework that facilitates cooperation over a quantum channel and eliminates local observation sharing via a quantum entangled split critic. Introducing a quantum critic uniquely spread across the agents allows coupling of local observation encoders through entangled input qubits over a quantum channel, which requires no explicit sharing of local observations and reduces classical communication overhead. Further, agent policies are tuned through joint observation-value function estimation via joint quantum measurements, thereby reducing the centralized computational burden. Experimental results show that eQMARL with $\Psi^{+}$ entanglement converges to a cooperative strategy up to $17.8\\%$ faster and with a higher overall score compared to split classical and fully centralized classical and quantum baselines. The results also show that eQMARL achieves this performance with a constant factor of $25$-times fewer centralized parameters compared to the split classical baseline.

3D sketches are widely used for visually representing the 3D shape and structure of objects or scenes. However, the creation of 3D sketch often requires users to possess professional artistic skills. Existing research efforts primarily focus on enhancing the ability of interactive sketch generation in 3D virtual systems. In this work, we propose Diff3DS, a novel differentiable rendering framework for generating view-consistent 3D sketch by optimizing 3D parametric curves under various supervisions. Specifically, we perform perspective projection to render the 3D rational Bézier curves into 2D curves, which are subsequently converted to a 2D raster image via our customized differentiable rasterizer. Our framework bridges the domains of 3D sketch and raster image, achieving end-to-end optimization of 3D sketch through gradients computed in the 2D image domain. Our Diff3DS can enable a series of novel 3D sketch generation tasks, including text-to-3D sketch and image-to-3D sketch, supported by the popular distillation-based supervision, such as Score Distillation Sampling (SDS). Extensive experiments have yielded promising results and demonstrated the potential of our framework. Project: https://yiboz2001.github.io/Diff3DS/

In reinforcement learning (RL), world models serve as internal simulators, enabling agents to predict environment dynamics and future outcomes in order to make informed decisions. While previous approaches leveraging discrete latent spaces, such as DreamerV3, have demonstrated strong performance in discrete action settings and visual control tasks, their comparative performance in state-based continuous control remains underexplored. In contrast, methods with continuous latent spaces, such as TD-MPC2, have shown notable success in state-based continuous control benchmarks. In this paper, we demonstrate that modeling discrete latent states has benefits over continuous latent states and that discrete codebook encodings are more effective representations for continuous control, compared to alternative encodings, such as one-hot and label-based encodings. Based on these insights, we introduce DCWM: Discrete Codebook World Model, a self-supervised world model with a discrete and stochastic latent space, where latent states are codes from a codebook. We combine DCWM with decision-time planning to get our model-based RL algorithm, named DC-MPC: Discrete Codebook Model Predictive Control, which performs competitively against recent state-of-the-art algorithms, including TD-MPC2 and DreamerV3, on continuous control benchmarks.

Training visual reinforcement learning agents in a high-dimensional open world presents significant challenges. While various model-based methods have improved sample efficiency by learning interactive world models, these agents tend to be “short-sighted”, as they are typically trained on short snippets of imagined experiences. We argue that the primary challenge in open-world decision-making is improving the exploration efficiency across a vast state space, especially for tasks that demand consideration of long-horizon payoffs. In this paper, we present LS-Imagine, which extends the imagination horizon within a limited number of state transition steps, enabling the agent to explore behaviors that potentially lead to promising long-term feedback. The foundation of our approach is to build a $\textit{long short-term world model}$. To achieve this, we simulate goal-conditioned jumpy state transitions and compute corresponding affordance maps by zooming in on specific areas within single images. This facilitates the integration of direct long-term values into behavior learning. Our method demonstrates significant improvements over state-of-the-art techniques in MineDojo.

Diffusion models have recently shown significant potential in solving decision-making problems, particularly in generating behavior plans -- also known as diffusion planning. While numerous studies have demonstrated the impressive performance of diffusion planning, the mechanisms behind the key components of a good diffusion planner remain unclear and the design choices are highly inconsistent in existing studies. In this work, we address this issue through systematic empirical experiments on diffusion planning in an offline reinforcement learning (RL) setting, providing practical insights into the essential components of diffusion planning. We trained and evaluated over 6,000 diffusion models, identifying the critical components such as guided sampling, network architecture, action generation and planning strategy. We revealed that some design choices opposite to the common practice in previous work in diffusion planning actually lead to better performance, e.g., unconditional sampling with selection can be better than guided sampling and Transformer outperforms U-Net as denoising network. Based on these insights, we suggest a simple yet strong diffusion planning baseline that achieves state-of-the-art results on standard offline RL benchmarks. Code: https://github.com/Josh00-Lu/DiffusionVeteran.

Search and planning are essential for solving many real-world problems. However, in numerous learning scenarios, only action-observation sequences, such as demonstrations or instruction sequences, are available for learning. Relying solely on supervised learning with these sequences can lead to sub-optimal performance due to the vast, unseen search space encountered during training. In this paper, we introduce Differentiable Tree Search Network (D-TSN), a novel neural network architecture that learns to construct search trees from just sequences of demonstrations by performing gradient descent on a best-first search tree construction algorithm. D-TSN enables the joint learning of submodules, including an encoder, value function, and world model, which are essential for planning. To construct the search tree, we employ a stochastic tree expansion policy and formulate it as another decision-making task. Then, we optimize the tree expansion policy via REINFORCE with an effective variance reduction technique for the gradient computation. D-TSN can be applied to problems with a known world model or to scenarios where it needs to jointly learn a world model with a latent state space. We study problems from these two scenarios, including Game of 24, 2D grid navigation, and Procgen games, to understand when D-TSN is more helpful. Through our experiments, we show that D-TSN is effective, especially when the world model with a latent state space is jointly learned. The code is available at https://github.com/dixantmittal/differentiable-tree-search-network.

Reward evaluation of episodes becomes a bottleneck in a broad range of reinforcement learning tasks. Our aim in this paper is to select a small but representative subset of a large batch of episodes, only on which we actually compute rewards for more efficient policy gradient iterations. We build a Gaussian process modeling of discounted returns or rewards to derive a positive definite kernel on the space of episodes, run an ``episodic" kernel quadrature method to compress the information of sample episodes, and pass the reduced episodes to the policy network for gradient updates. We present the theoretical background of this procedure as well as its numerical illustrations in MuJoCo tasks.

Diffusion-based denoising models have demonstrated impressive performance in probabilistic forecasting for multivariate time series (MTS). Nonetheless, existing approaches often model the entire data distribution, neglecting the variability in uncertainty across different components of the time series. This paper introduces a Diffusion-based Decoupled Deterministic and Uncertain ($\mathrm{D^3U}$) framework for probabilistic MTS forecasting. The framework integrates non-probabilistic forecasting with conditional diffusion generation, enabling both accurate point predictions and probabilistic forecasting. $\mathrm{D^3U}$ utilizes a point forecasting model to non-probabilistically model high-certainty components in the time series, generating embedded representations that are conditionally injected into a diffusion model. To better model high-uncertainty components, a patch-based denoising network (PatchDN) is designed in the conditional diffusion model. Designed as a plug-and-play framework, $\mathrm{D^3U}$ can be seamlessly integrated into existing point forecasting models to provide probabilistic forecasting capabilities. It can also be applied to other conditional diffusion methods that incorporate point forecasting models. Experiments on six real-world datasets demonstrate that our method achieves over a 20\% improvement in both point and probabilistic forecasting performance in MTS long-term forecasting compared to state-of-the-art (SOTA) probabilistic forecasting methods. Additionally, extensive ablation studies further validate the effectiveness of the $\mathrm{D^3U}$ framework.

Universal dexterous grasping across diverse objects presents a fundamental yet formidable challenge in robot learning. Existing approaches using reinforcement learning (RL) to develop policies on extensive object datasets face critical limitations, including complex curriculum design for multi-task learning and limited generalization to unseen objects. To overcome these challenges, we introduce ResDex, a novel approach that integrates residual policy learning with a mixture-of-experts (MoE) framework. ResDex is distinguished by its use of geometry-agnostic base policies that are efficiently acquired on individual objects and capable of generalizing across a wide range of unseen objects. Our MoE framework incorporates several base policies to facilitate diverse grasping styles suitable for various objects. By learning residual actions alongside weights that combine these base policies, ResDex enables efficient multi-task RL for universal dexterous grasping.ResDex achieves state-of-the-art performance on the DexGraspNet dataset comprising 3,200 objects with an 88.8% success rate. It exhibits no generalization gap with unseen objects and demonstrates superior training efficiency, mastering all tasks within only 12 hours on a single GPU. For further details and videos, visit our project page.

Significant advances have been made in developing general-purpose embodied AI in environments like Minecraft through the adoption of LLM-augmented hierarchical approaches. While these approaches, which combine high-level planners with low-level controllers, show promise, low-level controllers frequently become performance bottlenecks due to repeated failures. In this paper, we argue that the primary cause of failure in many low-level controllers is the absence of an episodic memory system. To address this, we introduce MrSteve (Memory Recall Steve), a novel low-level controller equipped with Place Event Memory (PEM), a form of episodic memory that captures what, where, and when information from episodes. This directly addresses the main limitation of the popular low-level controller, Steve-1. Unlike previous models that rely on short-term memory, PEM organizes spatial and event-based data, enabling efficient recall and navigation in long-horizon tasks. Additionally, we propose an Exploration Strategy and a Memory-Augmented Task Solving Framework, allowing agents to alternate between exploration and task-solving based on recalled events. Our approach significantly improves task-solving and exploration efficiency compared to existing methods. We will release our code and demos on the project page: https://sites.google.com/view/mr-steve.

To create useful reinforcement learning (RL) agents, step zero is to design a suitable reward function that captures the nuances of the task. However, reward engineering can be a difficult and time-consuming process. Instead, human-in-the-loop RL methods hold the promise of learning reward functions from human feedback. Despite recent successes, many of the human-in-the-loop RL methods still require numerous human interactions to learn successful reward functions.To improve the feedback efficiency of human-in-the-loop RL methods (i.e., require less human interaction), this paper introduces Sub-optimal Data Pre-training, SDP, an approach that leverages reward-free, sub-optimal data to improve scalar- and preference-based RL algorithms. In SDP, we start by pseudo-labeling all low-quality data with the minimum environment reward. Through this process, we obtain reward labels to pre-train our reward model without requiring human labeling or preferences. This pre-training phase provides the reward model a head start in learning, enabling it to recognize that low-quality transitions should be assigned low rewards. Through extensive experiments with both simulated and human teachers, we find that SDP can at least meet, but often significantly improve, state of the art human-in-the-loop RL performance across a variety of simulated robotic tasks.

We present the first mechanistic evidence that model-free reinforcement learning agents can learn to plan. This is achieved by applying a methodology based on concept-based interpretability to a model-free agent in Sokoban -- a commonly used benchmark for studying planning. Specifically, we demonstrate that DRC, a generic model-free agent introduced by Guez et al. (2019), uses learned concept representations to internally formulate plans that both predict the long-term effects of actions on the environment and influence action selection. Our methodology involves: (1) probing for planning-relevant concepts, (2) investigating plan formation within the agent's representations, and (3) verifying that discovered plans (in the agent's representations) have a causal effect on the agent's behavior through interventions. We also show that the emergence of these plans coincides with the emergence of a planning-like property: the ability to benefit from additional test-time compute. Finally, we perform a qualitative analysis of the planning algorithm learned by the agent and discover a strong resemblance to parallelized bidirectional search. Our findings advance understanding of the internal mechanisms underlying planning behavior in agents, which is important given the recent trend of emergent planning and reasoning capabilities in LLMs through RL.

Reinforcement learning (RL) has seen significant success across various domains, but its adoption is often limited by the black-box nature of neural network policies, making them difficult to interpret. In contrast, symbolic policies allow representing decision-making strategies in a compact and interpretable way. However, learning symbolic policies directly within on-policy methods remains challenging.In this paper, we introduce SYMPOL, a novel method for SYMbolic tree-based on-POLicy RL. SYMPOL employs a tree-based model integrated with a policy gradient method, enabling the agent to learn and adapt its actions while maintaining a high level of interpretability.We evaluate SYMPOL on a set of benchmark RL tasks, demonstrating its superiority over alternative tree-based RL approaches in terms of performance and interpretability. Unlike existing methods, it enables gradient-based, end-to-end learning of interpretable, axis-aligned decision trees within standard on-policy RL algorithms. Therefore, SYMPOL can become the foundation for a new class of interpretable RL based on decision trees. Our implementation is available under: https://github.com/s-marton/sympol

Conformal prediction has emerged as a popular technique for facilitating valid predictive inference across a spectrum of machine learning models, under minimal assumption of exchangeability. Recently, Hoff (2023) showed that full conformal Bayes provides the most efficient prediction sets (smallest by expected volume) among all prediction sets that are valid at the $(1 - \alpha)$ level if the model is correctly specified. However, a critical issue arises when the Bayesian model itself may be mis-specified, resulting in prediction interval that might be suboptimal, even though it still enjoys the frequentist coverage guarantee. To address this limitation, we propose an innovative solution that combines Bayesian model averaging (BMA) with conformal prediction. This hybrid not only leverages the strengths of Bayesian conformal prediction but also introduces a layer of robustness through model averaging. Theoretically, we prove that the resulting prediction interval will converge to the optimal level of efficiency, if the true model is included among the candidate models. This assurance of optimality, even under potential model uncertainty, provides a significant improvement over existing methods, ensuring more reliable and precise uncertainty quantification.

We propose practical deep Gaussian process models on Riemannian manifolds, similar in spirit to residual neural networks.With manifold-to-manifold hidden layers and an arbitrary last layer, they can model manifold- and scalar-valued functions, as well as vector fields.We target data inherently supported on manifolds, which is too complex for shallow Gaussian processes thereon.For example, while the latter perform well on high-altitude wind data, they struggle with the more intricate, nonstationary patterns at low altitudes.Our models significantly improve performance in these settings, enhancing prediction quality and uncertainty calibration, and remain robust to overfitting, reverting to shallow models when additional complexity is unneeded.We further showcase our models on Bayesian optimisation problems on manifolds, using stylised examples motivated by robotics, and obtain substantial improvements in later stages of the optimisation process.Finally, we show our models to have potential for speeding up inference for non-manifold data, when, and if, it can be mapped to a proxy manifold well enough.

An effective approach for sampling from unnormalized densities is based on the idea of gradually transporting samples from an easy prior to the complicated target distribution. Two popular methods are (1) Sequential Monte Carlo (SMC), where the transport is performed through successive annealed densities via prescribed Markov chains and resampling steps, and (2) recently developed diffusion-basedsampling methods, where a learned dynamical transport is used. Despite the common goal, both approaches have different, often complementary, advantages and drawbacks. The resampling steps in SMC allow focusing on promising regions of the space, often leading to robust performance. While the algorithm enjoys asymptotic guarantees, the lack of flexible, learnable transitions can lead to slow convergence. On the other hand, diffusion-based samplers are learned and can potentially better adapt themselves to the target at hand, yet often suffer from training instabilities. In this work, we present a principled framework for combining SMC with diffusion-based samplers by viewing both methods in continuous time and considering measures on path space. This culminates in the new Sequential Controlled Langevin Diffusion (SCLD) sampling method, which is able to utilize the benefits of both methods and reaches improved performance on multiple benchmark problems, in many cases using only 10% of the training budget of previous diffusion-based samplers.

Random features (RFs) are a popular technique to scale up kernel methods in machine learning, replacing exact kernel evaluations with stochastic Monte Carlo estimates. They underpin models as diverse as efficient transformers (by approximating attention) to sparse spectrum Gaussian processes (by approximating the covariance function). Efficiency can be further improved by speeding up the convergence of these estimates: a variance reduction problem. We tackle this through the unifying lens of optimal transport, finding couplings to improve RFs defined on both Euclidean and discrete input spaces. They enjoy theoretical guarantees and sometimes provide strong downstream gains, including for scalable inference on graphs. We reach surprising conclusions about the benefits and limitations of variance reduction as a paradigm, showing that other properties of the coupling should be optimised for attention estimation in efficient transformers.

Dynamical systems governed by ordinary differential equations (ODEs) serve as models for a vast number of natural and social phenomena. In this work, we offer a fresh perspective on the classical problem of imputing missing time series data, whose underlying dynamics are assumed to be determined by ODEs. Specifically, we revisit ideas from amortized inference and neural operators, and propose a novel supervised learning framework for zero-shot time series imputation, through parametric functions satisfying some (hidden) ODEs. Our proposal consists of two components. First, a broad probability distribution over the space of ODE solutions, observation times and noise mechanisms, with which we generate a large, synthetic dataset of (hidden) ODE solutions, along with their noisy and sparse observations. Second, a neural recognition model that is trained offline, to map the generated time series onto the spaces of initial conditions and time derivatives of the (hidden) ODE solutions, which we then integrate to impute the missing data. We empirically demonstrate that one and the same (pretrained) recognition model can perform zero-shot imputation across 63 distinct time series with missing values, each sampled from widely different dynamical systems. Likewise, we demonstrate that it can perform zero-shot imputation of missing high-dimensional data in 10 vastly different settings, spanning human motion, air quality, traffic and electricity studies, as well as Navier-Stokes simulations — without requiring any fine-tuning. What is more, our proposal often outperforms state-of-the-art methods, which are trained on the target datasets.Our pretrained model, repository and tutorials are available online.

Deep learning methods incorporate PDE residuals as the loss function for solving Fokker-Planck equations, and usually impose the proper normalization condition to avoid a trivial solution. However, soft constraints require careful balancing of multi-objective loss functions, and specific network architectures may limit representation capacity under hard constraints. In this paper, we propose a novel framework: Fokker-Planck neural network (FPNN) that adopts a score PDE loss to decouple the score learning and the density normalization into two stages. Our method allows free-form network architectures to model the unnormalized density and strictly satisfy normalization constraints by post-processing. We demonstrate the effectiveness on various high-dimensional steady-state Fokker-Planck (SFP) equations, achieving superior accuracy and over a 20$\times$ speedup compared to state-of-the-art methods. Without any labeled data, FPNNs achieve the mean absolute percentage error (MAPE) of 11.36%, 13.87% and 12.72% for 4D Ring, 6D Unimodal and 6D Multi-modal problems respectively, requiring only 256, 980, and 980 parameters. Experimental results highlights the potential as a universal fast solver for handling more than 20-dimensional SFP equations, with great gains in efficiency, accuracy, memory and computational resource usage.

We develop a framework to quantify predictive uncertainty in survival analysis, providing a reliable lower predictive bound (LPB) for the true, unknown patient survival time. Recently, conformal prediction has been used to construct such valid LPBs for type-I right-censored data, with the guarantee that the bound holds with high probability. Crucially, under the type-I setting, the censoring time is observed for all data points. As such, informative LPBs can be constructed by framing the calibration as an estimation task with covariate shift, relying on the conditionally independent censoring assumption. This paper expands the conformal toolbox for survival analysis, with the goal of handling the ubiquitous general right-censored setting, in which either the censoring or survival time is observed, but not both. The key challenge here is that the calibration cannot be directly formulated as a covariate shift problem anymore. Yet, we show how to construct LPBs with distribution-free finite-sample guarantees, under the same assumptions as conformal approaches for type-I censored data. Experiments demonstrate the informativeness and validity of our methods in simulated settings and showcase their practical utility using several real-world datasets.

Conformal prediction yields a prediction set with guaranteed $1-\alpha$ coverage of the true target under the i.i.d. assumption, which can fail and lead to a gap between $1-\alpha$ and the actual coverage. Prior studies bound the gap using total variation distance, which cannot identify the gap changes under distribution shift at different $\alpha$, thus serving as a weak indicator of prediction set validity. Besides, existing methods are mostly limited to covariate shifts, while general joint distribution shifts are more common in practice but less researched. In response, we first propose a Wasserstein distance-based upper bound of the coverage gap and analyze the bound using probability measure pushforwards between the shifted joint data and conformal score distributions, enabling a separation of the effect of covariate and concept shifts over the coverage gap. We exploit the separation to design algorithms based on importance weighting and regularized representation learning (WR-CP) to reduce the Wasserstein bound with a finite-sample error bound. WR-CP achieves a controllable balance between conformal prediction accuracy and efficiency. Experiments on six datasets prove that WR-CP can reduce coverage gaps to 3.2% across different confidence levels and outputs prediction sets 37% smaller than the worst-case approach on average.

This work aims to recover the underlying states and their time evolution in a latent dynamical system from high-dimensional sensory measurements. Previous works on identifiable representation learning in dynamical systems focused on identifying the latent states, often with linear transition approximations. As such, they cannot identify nonlinear transition dynamics, and hence fail to reliably predict complex future behavior. Inspired by the advances in nonlinear ICA, we propose a state-space modeling framework in which we can identify not just the latent states but also the unknown transition function that maps the past states to the present. Our identifiability theory relies on two key assumptions: (i) sufficient variability in the latent noise, and (ii) the bijectivity of the augmented transition function. Drawing from this theory, we introduce a practical algorithm based on variational auto-encoders. We empirically demonstrate that it improves generalization and interpretability of target dynamical systems by (i) recovering latent state dynamics with high accuracy, (ii) correspondingly achieving high future prediction accuracy, and (iii) adapting fast to new environments. Additionally, for complex real-world dynamics, (iv) it produces state-of the-art future prediction results for long horizons, highlighting its usefulness for practical scenarios.

Conformal prediction has attracted significant attention as a distribution-free method for uncertainty quantification in black-box models, providing prediction sets with guaranteed coverage. However, its practical utility is often limited when these prediction sets become excessively large, reducing its overall effectiveness. In this paper, we introduce a novel approach to conformal prediction for classification problems, which leverages a multi-dimensional nonconformity score. By extending standard conformal prediction to higher dimensions, we achieve better separation between correct and incorrect labels. Utilizing this we can focus on regions with low concentrations of incorrect labels, leading to smaller, more informative prediction sets. To efficiently generate the multi-dimensional score, we employ a self-ensembling technique that trains multiple diverse classification heads on top of a backbone model. We demonstrate the advantage of our approach compared to baselines across different benchmarks.

We initiate the study of the computational complexity of training graph neural networks (GNNs). We consider the classical node classification setting; there, the intractability of training multidimensonal GNNs immediately follows from known lower bounds for training classical neural networks (and holds even for trivial GNNs). However, one-dimensional GNNs form a crucial case of interest: the computational complexity of training such networks depends on both the graphical structure of the network and the properties of the involved activation and aggregation functions. As our main result, we establish the NP-hardness of training ReLU-activated one-dimensional GNNs via a highly non-trivial reduction. We complement this result with algorithmic upper bounds for the training problem in the ReLU-activated and linearly-activated settings.

Recently, there have been numerous studies on feature learning with neural networks, specifically on learning single- and multi-index models where the target is a function of a low-dimensional projection of the input. Prior works have shown that in high dimensions, the majority of the compute and data resources are spent on recovering the low-dimensional projection; once this subspace is recovered, the remainder of the target can be learned independently of the ambient dimension. However, implications of feature learning in adversarial settings remain unexplored. In this work, we take the first steps towards understanding adversarially robust feature learning with neural networks. Specifically, we prove that the hidden directions of a multi-index model offer a Bayes optimal low-dimensional projection for robustness against $\ell_2$-bounded adversarial perturbations under the squared loss, assuming that the multi-index coordinates are statistically independent from the rest of the coordinates. Therefore, robust learning can be achieved by first performing standard feature learning, then robustly tuning a linear readout layer on top of the standard representations. In particular, we show that adversarially robust learning is just as easy as standard learning. Specifically, the additional number of samples needed to robustly learn multi-index models when compared to standard learning, does not depend on dimensionality.

Test-time prompt tuning enhances zero-shot generalization of vision-language models but tends to ignore the relatedness among test samples during inference. Online test-time prompt tuning provides a simple way to leverage the information in previous test samples, albeit with the risk of prompt collapse due to error accumulation. To enhance test-time prompt tuning, we propose DynaPrompt, short for dynamic test-time prompt tuning, exploiting relevant data distribution information while reducing error accumulation. Built on an online prompt buffer, DynaPrompt adaptively selects and optimizes the relevant prompts for each test sample during tuning. Specifically, we introduce a dynamic prompt selection strategy based on two metrics: prediction entropy and probability difference. For unseen test data information, we develop dynamic prompt appending, which allows the buffer to append new prompts and delete the inactive ones. By doing so, the prompts are optimized to exploit beneficial information on specific test data, while alleviating error accumulation. Experiments on fourteen datasets demonstrate the effectiveness of dynamic test-time prompt tuning.

Source-Free Domain Adaptation (SFDA) seeks to adapt a pre-trained source model to the target domain using only unlabeled target data, without access to the original source data. While current state-of-the-art (SOTA) methods rely on leveraging weak supervision from the source model to extract reliable information for self-supervised adaptation, they often overlook the uncertainty that arises during the transfer process. In this paper, we conduct a systematic and theoretical analysis of the uncertainty inherent in existing SFDA methods and demonstrate its impact on transfer performance through the lens of Distributionally Robust Optimization (DRO). Building upon the theoretical results, we propose a novel instance-dependent uncertainty control algorithm for SFDA. Our method is designed to quantify and exploit the uncertainty during the adaptation process, significantly improving the model performance. Extensive experiments on benchmark datasets and empirical analyses confirm the validity of our theoretical findings and the effectiveness of the proposed method. This work offers new insights into understanding and advancing SFDA performance.

Publishers who publish their content on the web act strategically, in a behavior that can be modeled within the online learning framework. Regret, a central concept in machine learning, serves as a canonical measure for assessing the performance of learning agents within this framework.We prove that any proportional content ranking function with a concave activation function induces games in which no-regret learning dynamics converge. Moreover, for proportional ranking functions, we prove the equivalence of the concavity of the activation function, the social concavity of the induced games and the concavity of the induced games.We also study the empirical trade-offs between publishers' and users' welfare, under different choices of the activation function, using a state-of-the-art no-regret dynamics algorithm. Furthermore, we demonstrate how the choice of the ranking function and changes in the ecosystem structure affect these welfare measures, as well as the dynamics' convergence rate.

Recently, leveraging pre-trained Large Language Models (LLMs) for time series (TS) tasks has gained increasing attention, which involves activating and enhancing LLMs' capabilities. Many methods aim to activate LLMs' capabilities based on token-level alignment, but overlook LLMs' inherent strength in natural language processing — their deep understanding of linguistic logic and structure rather than superficial embedding processing. We propose Context-Alignment (CA), a new paradigm that aligns TS with a linguistic component in the language environments familiar to LLMs to enable LLMs to contextualize and comprehend TS data, thereby activating their capabilities. Specifically, such context-level alignment comprises structural alignment and logical alignment, which is achieved by Dual-Scale Context-Alignment GNNs (DSCA-GNNs) applied to TS-language multimodal inputs. Structural alignment utilizes dual-scale nodes to describe hierarchical structure in TS-language, enabling LLMs to treat long TS data as a whole linguistic component while preserving intrinsic token features. Logical alignment uses directed edges to guide logical relationships, ensuring coherence in the contextual semantics. Following the DSCA-GNNs framework, we propose an instantiation method of CA, termed Few-Shot prompting Context-Alignment (FSCA), to enhance the capabilities of pre-trained LLMs in handling TS tasks. FSCA can be flexibly and repeatedly integrated into various layers of pre-trained LLMs to improve awareness of logic and structure, thereby enhancing performance. Extensive experiments show the effectiveness of FSCA and the importance of Context-Alignment across tasks, particularly in few-shot and zero-shot forecasting, confirming that Context-Alignment provides powerful prior knowledge on context. The code is open-sourced at https://github.com/tokaka22/ICLR25-FSCA.

Evaluation has traditionally focused on ranking candidates for a specific skill. Modern generalist models, such as Large Language Models (LLMs), decidedly outpace this paradigm. Open-ended evaluation systems, where candidate models are compared on user-submitted prompts, have emerged as a popular solution. Despite their many advantages, we show that the current Elo-based rating systems can be susceptible to and even reinforce biases in data, intentional or accidental, due to their sensitivity to redundancies. To address this issue, we propose evaluation as a 3-player game, and introduce novel game-theoretic solution concepts to ensure robustness to redundancy. We show that our method leads to intuitive ratings and provide insights into the competitive landscape of LLM development.

Randomized algorithms play a crucial role in efficiently solving large-scale optimization problems. In this paper, we introduce Sketching for Regularized Optimization (SRO), a fast sketching algorithm designed for least squares problems with convex or nonconvex regularization. SRO operates by first creating a sketch of the original data matrix and then solving the sketched problem. We establish minimax optimal rates for sparse signal estimation by addressing the sketched sparse convex and nonconvex learning problems. Furthermore, we propose a novel Iterative SRO algorithm, which reduces the approximation error geometrically for sketched convex regularized problems. To the best of our knowledge, this work is among the first to provide a unified theoretical framework demonstrating minimax rates for convex and nonconvex sparse learning problems via sketching. Experimental results validate the efficiency and effectiveness of both the SRO and Iterative SRO algorithms.

We explore the capability of transformers to address endogeneity in in-context linear regression. Our main finding is that transformers inherently possess a mechanism to handle endogeneity effectively using instrumental variables (IV). First, we demonstrate that the transformer architecture can emulate a gradient-based bi-level optimization procedure that converges to the widely used two-stage least squares (2SLS) solution at an exponential rate. Next, we propose an in-context pretraining scheme and provide theoretical guarantees showing that the global minimizer of the pre-training loss achieves a small excess loss. Our extensive experiments validate these theoretical findings, showing that the trained transformer provides more robust and reliable in-context predictions and coefficient estimates than the 2SLS method, in the presence of endogeneity.

The assumption of Gaussian or Gaussian mixture data has been extensively exploited in a long series of precise performance analyses of machine learning (ML) methods, on large datasets having comparably numerous samples and features. To relax this restrictive assumption, subsequent efforts have been devoted to establish "Gaussian equivalent principles" by studying scenarios of Gaussian universality where the asymptotic performance of ML methods on non-Gaussian data remains unchanged when replaced with Gaussian data having the same mean and covariance.Beyond the realm of Gaussian universality, there are few exact results on how the data distribution affects the learning performance. In this article, we provide a precise high-dimensional characterization of empirical risk minimization, for classification under a general mixture data setting of linear factor models that extends Gaussian mixtures. The Gaussian universality is shown to break down under this setting, in the sense that the asymptotic learning performance depends on the data distribution beyond the class means and covariances.To clarify the limitations of Gaussian universality in the classification of mixture data and to understand the impact of its breakdown, we specify conditions for Gaussian universality and discuss their implications for the choice of loss function.

Adversarially robust generalization of Graph Convolutional Networks (GCNs) has garnered significant attention in various security-sensitive application areas, driven by intrinsic adversarial vulnerability. Albeit remarkable empirical advancement, theoretical understanding of the generalization behavior of GCNs subjected to adversarial attacks remains elusive. To make progress on the mystery, we establish unified high-probability generalization bounds for GCNs in the context of node classification, by leveraging adversarial Transductive Rademacher Complexity (TRC) and developing a novel contraction technique on graph convolution. Our bounds capture the interaction between generalization error and adversarial perturbations, revealing the importance of key quantities in mitigating the negative effects of perturbations, such as low-dimensional feature projection, perturbation-dependent norm regularization, normalized graph matrix, proper number of network layers, etc. Furthermore, we provide TRC-based bounds of popular GCNs with $\ell_r$-norm-additive perturbations for arbitrary $r\geq 1$. A comparison of theoretical results demonstrates that specific network architectures (e.g., residual connection) can help alleviate the cumulative effect of perturbations during the forward propagation of deep GCNs. Experimental results on benchmark datasets validate our theoretical findings.

The *missing mass* refers to the proportion of data points in an *unknown* population of classifier inputs that belong to classes *not* present in the classifier's training data, which is assumed to be a random sample from that unknown population.We find that *in expectation* the missing mass is entirely determined by the number $f_k$ of classes that *do* appear in the training data the same number of times *and an exponentially decaying error*.While this is the first precise characterization of the expected missing mass in terms of the sample, the induced estimator suffers from an impractically high variance. However, our theory suggests a large search space of nearly unbiased estimators that can be searched effectively and efficiently. Hence, we cast distribution-free estimation as an optimization problem to find a distribution-specific estimator with a minimized mean-squared error (MSE), given only the sample.In our experiments, our search algorithm discovers estimators that have a substantially smaller MSE than the state-of-the-art Good-Turing estimator. This holds for over 93\% of runs when there are at least as many samples as classes. Our estimators' MSE is roughly 80\% of the Good-Turing estimator's.

The contextual multi-armed bandit (MAB) problem is crucial in sequential decision-making. A line of research, known as online clustering of bandits, extends contextual MAB by grouping similar users into clusters, utilizing shared features to improve learning efficiency. However, existing algorithms, which rely on the upper confidence bound (UCB) strategy, struggle to gather adequate statistical information to accurately identify unknown user clusters. As a result, their theoretical analyses require several strong assumptions about the "diversity" of contexts generated by the environment, leading to impractical settings, complicated analyses, and poor practical performance. Removing these assumptions has been a long-standing open problem in the clustering of bandits literature. In this work, we provide two partial solutions. First, we introduce an additional exploration phase to accelerate the identification of clusters. We integrate this general strategy into both graph-based and set-based algorithms and propose two new algorithms, UniCLUB and UniSCLUB. Remarkably, our algorithms require substantially weaker assumptions and simpler theoretical analyses while achieving superior cumulative regret compared to previous studies. Second, inspired by the smoothed analysis framework, we propose a more practical setting that eliminates the requirement for i.i.d. context generation used in previous studies, thus enhancing the performance of existing algorithms for online clustering of bandits. Extensive evaluations on both synthetic and real-world datasets demonstrate that our proposed algorithms outperform existing approaches.

Conservative Contextual Bandits (CCBs) address safety in sequential decision making by requiring that an agent's policy, along with minimizing regret, also satisfies a safety constraint: the performance is not worse than a baseline policy (e.g., the policy that the company has in production) by more than $(1+\alpha)$ factor. Prior work developed UCB-stylealgorithms for this problem in the multi-armed (Wu et al., 2016) and contextuallinear (Kazerouni et al., 2017) settings.However, in practice the cost of the armsis often a non-linear function, and therefore existing UCB algorithms are ineffective in such settings. In this paper, we consider CCBs beyond the linear case and develop two algorithms $\mathtt{C\text{-}SquareCB}$ and $\mathtt{C\text{-}FastCB}$, using Inverse Gap Weighting (IGW) based exploration and an online regression oracle. We show that the safety constraint is satisfied in high probability and that the regret for $\mathtt{C\text{-}SquareCB}$ is sub-linear in horizon $T$, while the the regret for $\mathtt{C\text{-}FastCB}$ is first-order and is sub-linear in $L^*$, the cumulative loss of the optimal policy. Subsequently, we use a neural network for function approximation and online gradient descent as the regression oracle to provide $\tilde{\mathcal{O}}\big(\sqrt{KT} + K/\alpha\big) $ and $\tilde{\mathcal{O}}\big(\sqrt{KL^*} + K (1 + 1/\alpha)\big)$ regret bounds respectively. Finally, we demonstrate the efficacy of our algorithms on real world data, and show that they significantly outperform the existing baseline while maintaining the performance guarantee.

We consider a stochastic sparse linear bandit problem where only a sparse subset of context features affects the expected reward function, i.e., the unknown reward parameter has a sparse structure.In the existing Lasso bandit literature, the compatibility conditions, together with additional diversity conditions on the context features are imposed to achieve regret bounds that only depend logarithmically on the ambient dimension $d$.In this paper, we demonstrate that even without the additional diversity assumptions, the \textit{compatibility condition on the optimal arm} is sufficient to derive a regret bound that depends logarithmically on $d$, and our assumption is strictly weaker than those used in the lasso bandit literature under the single-parameter setting.We propose an algorithm that adapts the forced-sampling technique and prove that the proposed algorithm achieves $\mathcal{O}(\text{poly}\log dT)$ regret under the margin condition.To our knowledge, the proposed algorithm requires the weakest assumptions among Lasso bandit algorithms under the single-parameter setting that achieve $\mathcal{O}(\text{poly}\log dT)$ regret.Through numerical experiments, we confirm the superior performance of our proposed algorithm.

We study the optimal batch-regret tradeoff for batch linear contextual bandits. For this problem, we design batch learning algorithms and prove that they achieve the optimal regret bounds (up to logarithmic factors) for any batch number $M$, number of actions $K$, time horizon $T$, and dimension $d$. Therefore, we establish the \emph{full-parameter-range} (almost) optimal batch-regret tradeoff for the batch linear contextual bandit problem. Along our analysis, we also prove a new matrix concentration inequality with dependence on their dynamic upper bounds, which, to the best of our knowledge, is the first of its kind in literature and maybe of independent interest.

Recent advancements in generative modeling, particularly diffusion models, have opened new directions for time series modeling, achieving state-of-the-art performance in forecasting and synthesis. However, the reliance of diffusion-based models on a simple, fixed prior complicates the generative process since the data and prior distributions differ significantly. We introduce TSFlow, a conditional flow matching (CFM) model for time series combining Gaussian processes, optimal transport paths, and data-dependent prior distributions. By incorporating (conditional) Gaussian processes, TSFlow aligns the prior distribution more closely with the temporal structure of the data, enhancing both unconditional and conditional generation. Furthermore, we propose conditional prior sampling to enable probabilistic forecasting with an unconditionally trained model. In our experimental evaluation on eight real-world datasets, we demonstrate the generative capabilities of TSFlow, producing high-quality unconditional samples. Finally, we show that both conditionally and unconditionally trained models achieve competitive results across multiple forecasting benchmarks.

Adam is a widely used optimizer in neural network training due to its adaptive learning rate. However, because different data samples influence model updates to varying degrees, treating them equally can lead to inefficient convergence. To address this, a prior work proposed adapting the sampling distribution using a bandit framework to select samples adaptively. While promising, both the original Adam and its bandit-based variant suffer from flawed theoretical guarantees. In this paper, we introduce Adam with Combinatorial Bandit Sampling (AdamCB), which integrates combinatorial bandit techniques into Adam to resolve these issues. AdamCB is able to fully utilize feedback from multiple actions at once, enhancing both theoretical guarantees and practical performance. Our rigorous regret analysis shows that AdamCB achieves faster convergence than both the original Adam and its variants. Numerical experiments demonstrate that AdamCB consistently outperforms existing Adam-based methods, making it the first to offer both provable guarantees and practical efficiency for Adam with adaptive batch selection.

Quadratic programming is a ubiquitous prototype in convex programming. Many machine learning problems can be formulated as quadratic programming, including the famous Support Vector Machines (SVMs). Linear and kernel SVMs have been among the most popular models in machine learning over the past three decades, prior to the deep learning era.Generally, a quadratic program has an input size of $\Theta(n^2)$, where $n$ is the number of variables. Assuming the Strong Exponential Time Hypothesis ($\textsf{SETH}$), it is known that no $O(n^{2-o(1)})$ time algorithm exists when the quadratic objective matrix is positive semidefinite (Backurs, Indyk, and Schmidt, NeurIPS'17). However, problems such as SVMs usually admit much smaller input sizes: one is given $n$ data points, each of dimension $d$, and $d$ is oftentimes much smaller than $n$. Furthermore, the SVM program has only $O(1)$ equality linear constraints. This suggests that faster algorithms are feasible, provided the program exhibits certain structures.In this work, we design the first nearly-linear time algorithm for solving quadratic programs whenever the quadratic objective admits a low-rank factorization, and the number of linear constraints is small. Consequently, we obtain results for SVMs:* For linear SVM when the input data is $d$-dimensional, our algorithm runs in time $\widetilde O(nd^{(\omega+1)/2}\log(1/\epsilon))$ where $\omega\approx 2.37$ is the fast matrix multiplication exponent; * For Gaussian kernel SVM, when the data dimension $d = O(\log n)$ and the squared dataset radius is sub-logarithmic in $n$, our algorithm runs in time $O(n^{1+o(1)}\log(1/\epsilon))$. We also prove that when the squared dataset radius is at least $\Omega(\log^2 n)$, then $\Omega(n^{2-o(1)})$ time is required. This improves upon the prior best lower bound in both the dimension $d$ and the squared dataset radius.

We initiate the study of one-pass streaming algorithms for underdetermined $\ell_p$ linear regression problems of the form $$ \min_{\mathbf A\mathbf x = \mathbf b} \lVert\mathbf x\rVert_p \,, \qquad \text{where } \mathbf A \in \mathbb R^{n \times d} \text{ with } n \ll d \,, $$ which generalizes basis pursuit ($p = 1$) and least squares solutions to underdetermined linear systems ($p = 2$). We study the column-arrival streaming model, in which the columns of $\mathbf A$ are presented one by one in a stream. When $\mathbf A$ is the incidence matrix of a graph, this corresponds to an edge insertion graph stream, and the regression problem captures $\ell_p$ flows which includes transshipment ($p = 1$), electrical flows ($p = 2$), and max flow ($p = \infty$) on undirected graphs as special cases. Our goal is to design algorithms which use space much less than the entire stream, which has a length of $d$. For the task of estimating the cost of the $\ell_p$ regression problem for $p\in[2,\infty]$, we show a streaming algorithm which constructs a sparse instance supported on $\tilde O(\varepsilon^{-2}n)$ columns of $\mathbf A$ which approximates the cost up to a $(1\pm\varepsilon)$ factor, which corresponds to $\tilde O(\varepsilon^{-2}n^2)$ bits of space in general and an $\tilde O(\varepsilon^{-2}n)$ space semi-streaming algorithm for constructing $\ell_p$ flow sparsifiers on graphs. This extends to $p\in(1, 2)$ with $\tilde O(\varepsilon^{2}n^{q/2})$ columns, where $q$ is the H\"older conjugate exponent of $p$. For $p = 2$, we show that $\Omega(n^2)$ bits of space are required in general even for outputting a constant factor solution. For $p = 1$, we show that the cost cannot be estimated even to an $o(\sqrt n)$ factor in $\mathrm{poly}(n)$ space. On the other hand, if we are interested in outputting a solution $\mathbf x$, then we show that $(1+\varepsilon)$-approximations require $\Omega(d)$ space for $p > 1$, and in general, $\kappa$-approximations require $\tilde\Omega(d/\kappa^{2q})$ space for $p > 1$. We complement these lower bounds with the first sublinear space upper bounds for this problem, showing that we can output a $\kappa$-approximation using space only $\mathrm{poly}(n) \cdot \tilde O(d/\kappa^q)$ for $p > 1$, as well as a $\sqrt n$-approximation using $\mathrm{poly}(n, \log d)$ space for $p = 1$.

Pruning at Initialization (PaI) is a technique in neural network optimization characterized by the proactive elimination of weights before the network's training on designated tasks. This innovative strategy potentially reduces the costs for training and inference, significantly advancing computational efficiency. A key factor leading to PaI's effectiveness is that it considers the saliency of weights in an untrained network, and prioritizes the trainability and optimization potential of the pruned subnetworks. Recent methods can effectively prevent the formation of hard-to-optimize networks, e.g. through iterative adjustments at each network layer. However, this way often results in large-scale discrete optimization problems, which could make PaI further challenging. This paper introduces a novel method, called DPaI, that involves a differentiable optimization of the pruning mask. DPaI adopts a dynamic and adaptable pruning process, allowing easier optimization processes and better solutions. More importantly, our differentiable formulation enables readily use of the existing rich body of efficient gradient-based methods for PaI. Our empirical results demonstrate that DPaI significantly outperforms current state-of-the-art PaI methods on various architectures, such as Convolutional Neural Networks and Vision-Transformers. Code is available at https://github.com/QuanNguyen-Tri/DPaI.git

$D^2$-sampling is a fundamental component of sampling-based clustering algorithms such as $k$-means++. Given a dataset $V \subset \mathbb{R}^d$ with $N$ points and a center set $C \subset \mathbb{R}^d$, $D^2$-sampling refers to picking a point from $V$ where the sampling probability of a point is proportional to its squared distance from the nearest center in $C$.The popular $k$-means++ algorithm is simply a $k$-round $D^2$-sampling process, which runs in $O(Nkd)$ time and gives $O(\log{k})$-approximation in expectation for the $k$-means problem.In this work, we give a quantum algorithm for (approximate) $D^2$-sampling in the QRAM model that results in a quantum implementation of $k$-means++ with a running time $\tilde{O}(\zeta^2 k^2)$. Here $\zeta$ is the aspect ratio ( i.e., largest to smallest interpoint distance) and $\tilde{O}$ hides polylogarithmic factors in $N, d, k$.It can be shown through a robust approximation analysis of $k$-means++ that the quantum version preserves its $O(\log{k})$ approximation guarantee.Further, we show that our quantum algorithm for $D^2$-sampling can be dequantized using the sample-query access model of Tang (PhD Thesis, Ewin Tang, University of Washington, 2023). This results in a fast quantum-inspired classical implementation of $k$-means++, which we call QI-$k$-means++, with a running time $O(Nd) + \tilde{O}(\zeta^2k^2d)$, where the $O(Nd)$ term is for setting up the sample-query access data structure.Experimental investigations show promising results for QI-$k$-means++ on large datasets with bounded aspect ratio.Finally, we use our quantum $D^2$-sampling with the known $ D^2$-sampling-based classical approximation scheme to obtain the first quantum approximation scheme for the $k$-means problem with polylogarithmic running time dependence on $N$.

When discussing uncertainty estimates for the safe deployment of AI agents in the real world, the field typically distinguishes between aleatoric and epistemic uncertainty. This dichotomy may seem intuitive and well-defined at first glance, but this blog post reviews examples, quantitative findings, and theoretical arguments that reveal that popular definitions of aleatoric and epistemic uncertainties directly contradict each other and are intertwined in fine nuances. We peek beyond the epistemic and aleatoric uncertainty dichotomy and reveal a spectrum of uncertainties that help solve practical tasks especially in the age of large language models.

Given a matrix $A \in \mathbb{R}^{m\times d}$ with singular values $\sigma_1\geq \cdots \geq \sigma_d$, and a random matrix $G \in \mathbb{R}^{m\times d}$ with iid $N(0,T)$ entries for some $T>0$, we derive new bounds on the Frobenius distance between subspaces spanned by the top-$k$ (right) singular vectors of $A$ and $A+G$. This problem arises in numerous applications in statistics where a data matrix may be corrupted by Gaussian noise, and in the analysis of the Gaussian mechanism in differential privacy, where Gaussian noise is added to data to preserve private information. We show that, for matrices $A$ where the gaps in the top-$k$ singular values are roughly $\Omega(\sigma_k-\sigma_{k+1})$ the expected Frobenius distance between the subspaces is $\tilde{O}(\frac{\sqrt{d}}{\sigma_k-\sigma_{k+1}} \times \sqrt{T})$, improving on previous bounds by a factor of $\frac{\sqrt{m}}{\sqrt{d}}$. To obtain our bounds we view the perturbation to the singular vectors as a diffusion process-- the Dyson-Bessel process-- and use tools from stochastic calculus to track the evolution of the subspace spanned by the top-$k$ singular vectors, which may be of independent interest.

We revisit the well-studied problem of approximating a matrix product, $\bv{A}^T\bv{B}$, based on small space sketches $\mathcal{S}(\bv{A})$ and $\mathcal{S}(\bv{B})$ of $\bv{A} \in \R^{n \times d}$ and $\bv{B}\in \R^{n \times m}$. We are interested in the setting where the sketches must be computed independently of each other, except for the use of a shared random seed. We prove that, when $\bv{A}$ and $\bv{B}$ are sparse, methods based on \emph{coordinated random sampling} can outperform classical linear sketching approaches, like Johnson-Lindenstrauss Projection or CountSketch. For example, to obtain Frobenius norm error $\epsilon\|\bv{A}\|_F\|\bv{B}\|_F$, coordinated sampling requires sketches of size $O(s/\epsilon^2)$ when $\bv{A}$ and $\bv{B}$ have at most $s \leq d,m$ non-zeros per row. In contrast, linear sketching leads to sketches of size $O(d/\epsilon^2)$ and $O(m/\epsilon^2)$ for $\bv{A}$ and $\bv{B}$. We empirically evaluate our approach on two applications: 1) distributed linear regression in databases, a problem motivated by tasks like dataset discovery and augmentation, and 2) approximating attention matrices in transformer-based language models. In both cases, our sampling algorithms yield an order of magnitude improvement over linear sketching.

In order to train agents that can quickly adapt to new objectives or reward functions, efficient unsupervised representation learning in sequential decision-making environments can be important. Frameworks such as the Exogenous Block Markov Decision Process (Ex-BMDP) have been proposed to formalize this representation-learning problem (Efroni et al., 2022b). In the Ex-BMDP framework, the agent's high-dimensional observations of the environment have two latent factors: a controllable factor, which evolves deterministically within a small state space according to the agent's actions, and an exogenous factor, which represents time-correlated noise, and can be highly complex. The goal of the representation learning problem is to learn an encoder that maps from observations into the controllable latent space, as well as the dynamics of this space. Efroni et al. (2022b) has shown that this is possible with a sample complexity that depends only on the size of the controllable latent space, and not on the size of the noise factor. However, this prior work has focused on the episodic setting, where the controllable latent state resets to a specific start state after a finite horizon.By contrast, if the agent can only interact with the environment in a single continuous trajectory, prior works have not established sample-complexity bounds. We propose STEEL, the first provably sample-efficient algorithm for learning the controllable dynamics of an Ex-BMDP from a single trajectory, in the function approximation setting. STEEL has a sample complexity that depends only on the sizes of the controllable latent space and the encoder function class, and (at worst linearly) on the mixing time of the exogenous noise factor. We prove that STEEL is correct and sample-efficient, and demonstrate STEEL on two toy problems. Code is available at: https://github.com/midi-lab/steel.

Motivated by deep learning regimes with multiple interacting yet distinct model components, we introduce learning diagrams, graphical depictions of training setups that capture parameterized learning as data rather than code. A learning diagram compiles to a unique loss function on which component models are trained. The result of training on this loss is a collection of models whose predictions ``agree" with one another. We show that a number of popular learning setups such as few-shot multi-task learning, knowledge distillation, and multi-modal learning can be depicted as learning diagrams. We further implement learning diagrams in a library that allows users to build diagrams of PyTorch and Flux.jl models. By implementing some classic machine learning use cases, we demonstrate how learning diagrams allow practitioners to build complicated models as compositions of smaller components, identify relationships between workflows, and manipulate models during or after training. Leveraging a category theoretic framework, we introduce a rigorous semantics for learning diagrams that puts such operations on a firm mathematical foundation.

The Platonic Representation Hypothesis posits that behind different modalities of data (what we sense or detect), there exists a universal, modality-independent representation of reality. Inspired by this, we treat each neuron as a system, where we can detect the neuron’s multi-segment activity data under different peripheral conditions. We believe that, similar to the Platonic idea, there exists a time-invariant representation behind the different segments of the same neuron, which reflects the intrinsic properties of the neuron’s system. Intrinsic properties include the molecular profiles, brain regions and morphological structure, etc. The optimization objective for obtaining the intrinsic representation of neurons should satisfy two criteria: (I) segments from the same neuron should have a higher similarity than segments from different neurons; (II) the representations should generalize well to out-of-domain data. To achieve this, we employ contrastive learning, treating different segments from the same neuron as positive pairs and segments from different neurons as negative pairs. During the implementation, we chose the VICReg, which uses only positive pairs for optimization but indirectly separates dissimilar samples via regularization terms. To validate the efficacy of our method, we first applied it to simulated neuron population dynamics data generated using the Izhikevich model. We successfully confirmed that our approach captures the type of each neuron as defined by preset hyperparameters. We then applied our method to two real-world neuron dynamics datasets, including spatial transcriptomics-derived neuron type annotations and the brain regions where each neuron is located. The learned representations from our model not only predict neuron type and location but also show robustness when tested on out-of-domain data (unseen animals). This demonstrates the potential of our approach in advancing the understanding of neuronal systems and offers valuable insights for future neuroscience research.

Artificial neural networks often struggle with catastrophic forgetting when learning multiple tasks sequentially, as training on new tasks degrades the performance on previously learned tasks. Recent theoretical work has addressed this issue by analysing learning curves in synthetic frameworks under predefined training protocols. However, these protocols relied on heuristics and lacked a solid theoretical foundation assessing their optimality. In this paper, we fill this gap by combining exact equations for training dynamics, derived using statistical physics techniques, with optimal control methods. We apply this approach to teacher-student models for continual learning and multi-task problems, obtaining a theory for task-selection protocols maximising performance while minimising forgetting. Our theoretical analysis offers non-trivial yet interpretable strategies for mitigating catastrophic forgetting, shedding light on how optimal learning protocols modulate established effects, such as the influence of task similarity on forgetting. Finally, we validate our theoretical findings with experiments on real-world data.

Constructing confidence intervals (CIs) for the average treatment effect (ATE) from patient records is crucial to assess the effectiveness and safety of drugs. However, patient records typically come from different hospitals, thus raising the question of how multiple observational/experimental datasets can be effectively combined for this purpose. In our paper, we propose a new method that estimates the ATE from multiple observational/experimental datasets and provides valid CIs. Our method makes little assumptions about the observational datasets and is thus widely applicable in medical practice. The key idea of our method is that we leverage prediction-powered inferences and thereby essentially `shrink' the CIs so that we offer more precise uncertainty quantification as compared to na{\"i}ve approaches. We further prove the unbiasedness of our method and the validity of our CIs. We confirm our theoretical results through various numerical experiments.

In open-world environments like Minecraft, existing agents face challenges in continuously learning structured knowledge, particularly causality. These challenges stem from the opacity inherent in black-box models and an excessive reliance on prior knowledge during training, which impair their interpretability and generalization capability. To this end, we introduce ADAM, An emboDied causal Agent in Minecraft, which can autonomously navigate the open world, perceive multimodal context, learn causal world knowledge, and tackle complex tasks through lifelong learning. ADAM is empowered by four key components: 1) an interaction module, enabling the agent to execute actions while recording the interaction processes; 2) a causal model module, tasked with constructing an ever-growing causal graph from scratch, which enhances interpretability and reduces reliance on prior knowledge; 3) a controller module, comprising a planner, an actor, and a memory pool, using the learned causal graph to accomplish tasks; 4) a perception module, powered by multimodal large language models, enabling ADAM to perceive like a human player. Extensive experiments show that ADAM constructs a nearly perfect causal graph from scratch, enabling efficient task decomposition and execution with strong interpretability. Notably, in the modified Minecraft game where no prior knowledge is available, ADAM excels with remarkable robustness and generalization capability. ADAM pioneers a novel paradigm that integrates causal methods and embodied agents synergistically. Our project page is at https://opencausalab.github.io/ADAM.

Causal discovery with latent variables is an important and challenging problem. To identify latent variables and infer their causal relations, most existing works rely on the assumption that latent variables have pure children. Considering that this assumption is potentially restrictive in practice and not strictly necessary in theory, in this paper, by introducing the concept of homologous surrogate, we eliminate the need for pure children in the context of causal discovery with latent variables. The homologous surrogate fundamentally differs from the pure child in the sense that the latter is characterized by having strictly restricted parents while the former allows for much more flexible parents. We formulate two assumptions involving homologous surrogates and develop theoretical results under each assumption. Under the weaker assumption, our theoretical results imply that we can determine each variable's ancestors, that is, partially recover the causal graph. The stronger assumption further enables us to determine each variable's parents exactly, that is, fully recover the causal graph. Building on these theoretical results, we derive an algorithm that fully leverages the properties of homologous surrogates for causal graph recovery. Also, we validate its efficacy through experiments. Our work broadens the applicability of causal discovery. Our code is available at: https://github.com/XiuchuanLi/ICLR2025-CDHS

Networked interference, also known as the peer effect in social science and spillover effect in economics, has drawn increasing interest across various domains. This phenomenon arises when a unit’s treatment and outcome are influenced by the actions of its peers, posing significant challenges to causal inference, particularly in treatment assignment and effect estimation in real applications, due to the violation of the SUTVA assumption. While extensive graph models have been developed to identify treatment effects, these models often rely on structural assumptions about networked interference, assuming it to be identical to the social network, which can lead to misspecification issues in real applications. To address these challenges, we propose an Interference-Agnostic Causal Graph Transformer (CauGramer), which aggregates peers information via $L$-order Graph Transformer and employs cross-attention to infer aggregation function for learning interference representations. By integrating confounder balancing and minimax moment constraints, CauGramer fully incorporates peer information, enabling robust treatment effect estimation. Extensive experiments on two widely-used benchmarks demonstrate the effectiveness and superiority of CauGramer. The code is available at https://github.com/anpwu/CauGramer.

Diagnosing the root cause of an anomaly in a complex interconnected system isa pressing problem in today’s cloud services and industrial operations. We propose In-Distribution Interventions (IDI), a novel algorithm that predicts root causeas nodes that meet two criteria: 1) Anomaly: root cause nodes should take onanomalous values; 2) Fix: had the root cause nodes assumed usual values, thetarget node would not have been anomalous. Prior methods of assessing the fixcondition rely on counterfactuals inferred from a Structural Causal Model (SCM)trained on historical data. But since anomalies are rare and fall outside the training distribution, the fitted SCMs yield unreliable counterfactual estimates. IDIovercomes this by relying on interventional estimates obtained by solely probing the fitted SCM at in-distribution inputs. We present a theoretical analysiscomparing and bounding the errors in assessing the fix condition using interventional and counterfactual estimates. We then conduct experiments by systematically varying the SCM’s complexity to demonstrate the cases where IDI’s interventional approach outperforms the counterfactual approach and vice versa.Experiments on both synthetic and PetShop RCD benchmark datasets demonstrate that IDI consistently identifies true root causes more accurately and robustly than nine existing state-of-the-art RCD baselines. Code will be releasedat https://github.com/nlokeshiisc/IDI_release.

We address the common yet often-overlooked selection bias in interventional studies, where subjects are selectively enrolled into experiments. For instance, participants in a drug trial are usually patients of the relevant disease; A/B tests on mobile applications target existing users only, and gene perturbation studies typically focus on specific cell types, such as cancer cells. Ignoring this bias leads to incorrect causal discovery results. Even when recognized, the existing paradigm for interventional causal discovery still fails to address it. This is because subtle differences in when and where interventions happen can lead to significantly different statistical patterns. We capture this dynamic by introducing a graphical model that explicitly accounts for both the observed world (where interventions are applied) and the counterfactual world (where selection occurs while interventions have not been applied). We characterize the Markov property of the model, and propose a provably sound algorithm to identify causal relations as well as selection mechanisms up to the equivalence class, from data with soft interventions and unknown targets. Through synthetic and real-world experiments, we demonstrate that our algorithm effectively identifies true causal relations despite the presence of selection bias.

In this article, we study Euler characteristic techniques in topological data analysis. Pointwise computing the Euler characteristic of a family of simplicial complexes built from data gives rise to the so-called Euler characteristic profile. We show that this simple descriptor achieves state-of-the-art performance in supervised tasks at a meagre computational cost. Inspired by signal analysis, we compute hybrid transforms of Euler characteristic profiles. These integral transforms mix Euler characteristic techniques with Lebesgue integration to provide highly efficient compressors of topological signals. As a consequence, they show remarkable performances in unsupervised settings. On the qualitative side, we provide numerous heuristics on the topological and geometric information captured by Euler profiles and their hybrid transforms. Finally, we prove stability results for these descriptors as well as asymptotic guarantees in random settings.

In machine learning practice, early stopping has been widely used to regularize models and can save computational costs by halting the training process when the model's performance on a validation set stops improving. However, conventional early stopping applies the same stopping criterion to all instances without considering their individual learning statuses, which leads to redundant computations on instances that are already well-learned. To further improve the efficiency, we propose an Instance-dependent Early Stopping (IES) method that adapts the early stopping mechanism from the entire training set to the instance level, based on the core principle that once the model has mastered an instance, the training on it should stop. IES considers an instance as mastered if the second-order differences of its loss value remain within a small range around zero. This offers a more consistent measure of an instance's learning status compared with directly using the loss value, and thus allows for a unified threshold to determine when an instance can be excluded from further backpropagation. We show that excluding mastered instances from backpropagation can increase the gradient norms, thereby accelerating the decrease of the training loss and speeding up the training process. Extensive experiments on benchmarks demonstrate that IES method can reduce backpropagation instances by 10%-50% while maintaining or even slightly improving the test accuracy and transfer learning performance of a model.

Invariant risk minimization is an important general machine learning framework that has recently been interpreted as a total variation model (IRM-TV). However, how to improve out-of-distribution (OOD) generalization in the IRM-TV setting remains unsolved. In this paper, we extend IRM-TV to a Lagrangian multiplier model named OOD-TV-IRM. We find that the autonomous TV penalty hyperparameter is exactly the Lagrangian multiplier. Thus OOD-TV-IRM is essentially a primal-dual optimization model, where the primal optimization minimizes the entire invariant risk and the dual optimization strengthens the TV penalty. The objective is to reach a semi-Nash equilibrium where the balance between the training loss and OOD generalization is maintained. We also develop a convergent primal-dual algorithm that facilitates an adversarial learning scheme. Experimental results show that OOD-TV-IRM outperforms IRM-TV in most situations.

Multimodal foundation models, such as Gemini and ChatGPT, have revolutionized human-machine interactions by seamlessly integrating various forms of data. Developing a universal spoken language model that comprehends a wide range of natural language instructions is critical for bridging communication gaps and facilitating more intuitive interactions. However, the absence of a comprehensive evaluation benchmark poses a significant challenge. We present Dynamic-SUPERB Phase-2, an open and evolving benchmark for the comprehensive evaluation of instruction-based universal speech models. Building upon the first generation, this second version incorporates 125 new tasks contributed collaboratively by the global research community, expanding the benchmark to a total of 180 tasks, making it the largest benchmark for speech and audio evaluation. While the first generation of Dynamic-SUPERB was limited to classification tasks, Dynamic-SUPERB Phase-2 broadens its evaluation capabilities by introducing a wide array of novel and diverse tasks, including regression and sequence generation, across speech, music, and environmental audio. Evaluation results show that no model performed well universally. SALMONN-13B excelled in English ASR and Qwen2-Audio-7B-Instruct showed high accuracy in emotion recognition, but current models still require further innovations to handle a broader range of tasks. We open-source all task data and the evaluation pipeline at https://github.com/dynamic-superb/dynamic-superb.

The increasing capabilities of large generative models and their ever more widespread deployment have raised concerns about their reliability, safety, and potential misuse. To address these issues, recent works have proposed to control model generation by steering model activations in order to effectively induce or prevent the emergence of concepts or behaviors in the generated output.In this paper we introduce Activation Transport (AcT), a general framework to steer activations guided by optimal transport theory that generalizes many previous activation-steering works. AcT is modality-agnostic and provides fine-grained control over the model behavior with negligible computational overhead, while minimally impacting model abilities. We experimentally show the effectiveness and versatility of our approach by addressing key challenges in large language models (LLMs) and text-to-image diffusion models (T2Is). For LLMs, we show that AcT can effectively mitigate toxicity, induce arbitrary concepts, and increase their truthfulness. In T2Is, we show how AcT enables fine-grained style control and concept negation.

Image retrieval is crucial in robotics and computer vision, with downstream applications in robot place recognition and vision-based product recommendations. Modern retrieval systems face two key challenges: scalability and efficiency.State-of-the-art image retrieval systems train specific neural networks for each dataset, an approach that lacks scalability. Furthermore, since retrieval speed is directly proportional to embedding size, existing systems that use large embeddings lack efficiency. To tackle scalability, recent works propose using off-the-shelf foundation models. However, these models, though applicable across datasets, fall short in achieving performance comparable to that of dataset-specific models. Our key observation is that, while foundation models capture necessary subtleties for effective retrieval, the underlying distribution of their embedding space can negatively impact cosine similarity searches. We introduce Autoencoders with Strong Variance Constraints (AE-SVC), which, when used for projection, significantly improves the performance of foundation models. We provide an in-depth theoretical analysis of AE-SVC. Addressing efficiency, we introduce Single-Shot Similarity Space Distillation ((SS)2D), a novel approach to learn embeddings with adaptive sizes that offers a better trade-off between size and performance. We conducted extensive experiments on four retrieval datasets, including Stan-ford Online Products (SoP) and Pittsburgh30k, using four different off-the-shelf foundation models, including DinoV2 and CLIP. AE-SVC demonstrates up to a 16% improvement in retrieval performance, while (SS)2D shows a further 10% improvement for smaller embedding sizes.

State classification of objects and their relations is core to many long-horizon tasks, particularly in robot planning and manipulation. However, the combinatorial explosion of possible object-predicate combinations, coupled with the need to adapt to novel real-world environments, makes it a desideratum for state classification models to generalize to novel queries with few examples. To this end, we propose PHIER, which leverages predicate hierarchies to generalize effectively in few-shot scenarios. PHIER uses an object-centric scene encoder, self-supervised losses that infer semantic relations between predicates, and a hyperbolic distance metric that captures hierarchical structure; it learns a structured latent space of image-predicate pairs that guides reasoning over state classification queries. We evaluate PHIER in the CALVIN and BEHAVIOR robotic environments and show that PHIER significantly outperforms existing methods in few-shot, out-of-distribution state classification, and demonstrates strong zero- and few-shot generalization from simulated to real-world tasks. Our results demonstrate that leveraging predicate hierarchies improves performance on state classification tasks with limited data.

Contrastive Language-Image Pre-training (CLIP), which excels at abstracting open-world representations across domains and modalities, has become a foundation for a variety of vision and multimodal tasks. However, recent studies reveal that CLIP has severe visual shortcomings, such as which can hardly distinguish orientation, quantity, color, structure, etc. These visual shortcomings also limit the perception capabilities of multimodal large language models (MLLMs) built on CLIP. The main reason could be that the image-text pairs used to train CLIP are inherently biased, due to the lack of the distinctiveness of the text and the diversity of images. In this work, we present a simple post-training approach for CLIP models, which largely overcomes its visual shortcomings via a self-supervised diffusion process. We introduce DIVA, which uses the DIffusion model as a Visual Assistant for CLIP. Specifically, DIVA leverages generative feedback from text-to-image diffusion models to optimize CLIP representations, with only images (without corresponding text). We demonstrate that DIVA improves CLIP's performance on the challenging MMVP-VLM benchmark which assesses fine-grained visual abilities to a large extent (e.g., 3-7%), and enhances the performance of MLLMs and vision models on multimodal understanding and segmentation tasks. Extensive evaluation on 29 image classification and retrieval benchmarks confirms that our framework preserves CLIP's strong zero-shot capabilities. The code is publicly available at https://github.com/baaivision/DIVA.

Despite extensive research, recovering PDE expressions from experimental observations often involves symbolic regression. This method generally lacks the incorporation of meaningful physical insights, resulting in outcomes lacking clear physical interpretations. Recognizing that the primary interest of Machine Learning for Science (ML4Sci) often lies in understanding the underlying physical mechanisms or even discovering new physical laws rather than simply obtaining mathematical expressions, this paper introduces a novel ML4Sci task paradigm. This paradigm focuses on interpreting experimental data within the framework of prior physical hypotheses and theories, thereby guiding and constraining the discovery of PDE expressions. We have formulated this approach as a nonlinear mixed-integer programming (MIP) problem, addressed through an efficient search scheme developed for this purpose. Our experiments on newly designed Fluid Mechanics and Laser Fusion datasets demonstrate the interpretability and feasibility of this method.

T cells are a key component of the adaptive immune system, targeting infections, cancers, and allergens with specificity encoded by their T cell receptors (TCRs), and retaining a memory of their targets. High-throughput TCR repertoire sequencing captures a cross-section of TCRs that encode the immune history of any subject, though the data are heterogeneous, high dimensional, sparse, and mostly unlabeled. Sets of TCRs responding to the same antigen, i.e., a protein fragment, co-occur in subjects sharing immune genetics and exposure history. Here, we leverage TCR co-occurrence across a large set of TCR repertoires and employ the GloVe (Pennington et al., 2014) algorithm to derive low-dimensional, dense vector representations (embeddings) of TCRs. We then aggregate these TCR embeddings to generate subject-level embeddings based on observed subject-specific TCR subsets. Further, we leverage random projection theory to improve GloVe's computational efficiency in terms of memory usage and training time. Extensive experimental results show that TCR embeddings targeting the same pathogen have high cosine similarity, and subject-level embeddings encode both immune genetics and pathogenic exposure history.

Partial-label learning (PLL) is a weakly supervised learning problem in whicheach example is associated with multiple candidate labels and only one is thetrue label. In recent years, many deep PLL algorithms have been developed toimprove model performance. However, we find that some early developedalgorithms are often underestimated and can outperform many later algorithmswith complicated designs. In this paper, we delve into the empiricalperspective of PLL and identify several critical but previously overlookedissues. First, model selection for PLL is non-trivial, but has never beensystematically studied. Second, the experimental settings are highlyinconsistent, making it difficult to evaluate the effectiveness of thealgorithms. Third, there is a lack of real-world image datasets that can becompatible with modern network architectures. Based on these findings, wepropose PLENCH, the first Partial-Label learning bENCHmark to systematicallycompare state-of-the-art deep PLL algorithms. We investigate the modelselection problem for PLL for the first time, and propose novel model selectioncriteria with theoretical guarantees. We also create Partial-Label CIFAR-10(PLCIFAR10), an image dataset of human-annotated partial labels collected fromAmazon Mechanical Turk, to provide a testbed for evaluating the performance ofPLL algorithms in more realistic scenarios. Researchers can quickly andconveniently perform a comprehensive and fair evaluation and verify theeffectiveness of newly developed algorithms based on PLENCH. We hope thatPLENCH will facilitate standardized, fair, and practical evaluation of PLLalgorithms in the future.

Recent advancements in multiple kernel clustering (MKC) have highlighted the effectiveness of late fusion strategies, particularly in enhancing computational efficiency to near-linear complexity while achieving promising clustering performance. However, existing methods encounter three significant limitations: (1) reliance on fixed base partition matrices that do not adaptively optimize during the clustering process, thereby constraining their performance to the inherent representational capabilities of these matrices; (2) a focus on adjusting kernel weights to explore inter-view consistency and complementarity, which often neglects the intrinsic high-order correlations among views, thereby limiting the extraction of comprehensive multiple kernel information; (3) a lack of adaptive mechanisms to accommodate varying distributions within the data, which limits robustness and generalization. To address these challenges, this paper proposes a novel algorithm termed Dynamic Late Fusion Multiple Kernel Clustering with Robust {Tensor Learning via min-max optimization (DLEFT-MKC), which effectively overcomes the representational bottleneck of base partition matrices and facilitates the learning of meaningful high-order cross-view information. Specifically, it is the first to incorporate a min-max optimization paradigm into tensor-based MKC, enhancing algorithm robustness and generalization. Additionally, it dynamically reconstructs decision layers to enhance representation capabilities and subsequently stacks the reconstructed representations for tensor learning that promotes the capture of high-order associations and cluster structures across views, ultimately yielding consensus clustering partitions. To solve the resultant optimization problem, we innovatively design a strategy that combines reduced gradient descent with the alternating direction method of multipliers, ensuring convergence to local optima while maintaining high computational efficiency. Extensive experimental results across various benchmark datasets validate the superior effectiveness and efficiency of the proposed DLEFT-MKC.

Can we predict the macroeconomy by analyzing the narratives people share on social media? We dove deep into the world of Narrative Economics, using NLP models to analyze millions of viral tweets and see if they could help us predict the fluctuations of macroeconomic indicators. 🚨 Spoiler alert: it's not that easy! Join us as we explore the interesting relationship between narratives, social media, and macroeconomy, and uncover the challenges of turning narratives into treasure.

Most of incomplete multi-view clustering (IMVC) methods typically choose to ignore the missing samples and only utilize observed unpaired samples to construct bipartite similarity. Moreover, they employ a single quantity of prototypes to extract the information of $\textbf{all}$ views. To eliminate these drawbacks, we present a simple yet effective IMVC approach, SIIHPC, in this work. It firstly transforms partial bipartition learning into original sample form by virtue of reconstruction concept to split out of observed similarity, and then loosens traditional non-negative constraints via regularizing samples to more freely characterize the similarity. Subsequently, it learns to recover the incomplete parts by utilizing the connection built between the similarity exclusive on respective view and the consensus graph shared for all views. On this foundation, it further introduces a group of hybrid prototype quantities for each individual view to flexibly extract the data features belonging to each view itself. Accordingly, the resulting graphs are with various scales and describe the overall similarity more comprehensively. It is worth mentioning that these all are optimized in one unified learning framework, which makes it possible for them to reciprocally promote. Then, to effectively solve the formulated optimization problem, we design an ingenious auxiliary function that is with theoretically proven monotonic-increasing properties. Finally, the clustering results are obtained by implementing spectral grouping action on the eigenvectors of stacked multi-scale consensus similarity. Experimental results confirm the effectiveness of SIIHPC.

Contrastive vision-language models (VLMs), like CLIP, have gained popularity for their versatile applicability to various downstream tasks. Despite their successes in some tasks, like zero-shot object recognition, they perform surprisingly poor on other tasks, like attribute recognition. Previous work has attributed these challenges to the modality gap, a separation of image and text in the shared representation space, and to a bias towards objects over other factors, such as attributes. In this analysis paper, we investigate both phenomena thoroughly. We evaluated off-the-shelf VLMs and while the gap's influence on performance is typically overshadowed by other factors, we find indications that closing the gap indeed leads to improvements. Moreover, we find that, contrary to intuition, only few embedding dimensions drive the gap and that the embedding spaces are differently organized. To allow for a clean study of object bias, we introduce a definition and a corresponding measure of it. Equipped with this tool, we find that object bias does not lead to worse performance on other concepts, such as attributes per se. However, why do both phenomena, modality gap and object bias, emerge in the first place? To answer this fundamental question and uncover some of the inner workings of contrastive VLMs, we conducted experiments that allowed us to control the amount of shared information between the modalities. These experiments revealed that the driving factor behind both the modality gap and the object bias, is an information imbalance between images and captions, and unveiled an intriguing connection between the modality gap and entropy of the logits.

We study the problem of exact community recovery in general, two-community block models, in the presence of node-attributed *side information*. We allow for a very general side information channel for node attributes, and for pairwise (edge) observations, consider both Bernoulli and Gaussian matrix models, capturing the Stochastic Block Model, Submatrix Localization, and $\mathbb{Z}_2$-Synchronization as special cases. A recent work of Dreveton et al. 2024 characterized the information-theoretic limit of a very general exact recovery problem with side information. In this paper, we show algorithmic achievability in the above important cases by designing a simple but optimal spectral algorithm that incorporates side information (when present) along with the eigenvectors of the pairwise observation matrix. Using the powerful tool of entrywise eigenvector analysis [Abbe et al. 2020], we show that our spectral algorithm can mimic the so called *genie-aided estimators*, where the $i^{\mathrm{th}}$ genie-aided estimator optimally computes the estimate of the $i^{\mathrm{th}}$ label, when all remaining labels are revealed by a genie. This perspective provides a unified understanding of the optimality of spectral algorithms for various exact recovery problems in a recent line of work.

To predict future trajectories of pedestrians, scene is as important as the history trajectory since i) scene reflects the position of possible goals of the pedestrian ii) trajectories are affected by the semantic information of the scene. It requires the model to capture scene information and learn the relation between scenes and trajectories. However, existing methods either apply Convolutional Neural Networks (CNNs) to summarize the scene to a feature vector, which raises the feature misalignment issue, or convert trajectory to heatmaps to align with the scene map, which ignores the interactions among different pedestrians. In this work, we introduce the trajectory-scene-cell feature to represent both trajectories and scenes in one feature space. By decoupling the trajectory in temporal domain and the scene in spatial domain, trajectory feature and scene feature are re-organized in different types of cell feature, which well aligns trajectory and scene, and allows the framework to model both human-human and human-scene interactions. Moreover, the Trajectory-Scene-Cell Network (TSC-Net) with new trajectory prediction manner is proposed, where both goal and intermediate positions of the trajectory are predict by cell classification and offset regression. Comparative experiments show that TSC-Net achieves the SOTA performance on several datasets with most of the metrics. Especially for the goal estimation, TSC-Net is demonstrated better on predicting goals for trajectories with irregular speed.

Sign language pre-training has gained increasing attention for its ability to enhance performance across various sign language understanding (SLU) tasks. However, existing methods often suffer from a gap between pre-training and fine-tuning, leading to suboptimal results. To address this, we propose Uni-Sign, a unified pre-training framework that eliminates the gap between pre-training and downstream SLU tasks through a large-scale generative pre-training strategy and a novel fine-tuning paradigm. First, we introduce CSL-News, a large-scale Chinese Sign Language (CSL) dataset containing 1,985 hours of video paired with textual annotations, which enables effective large-scale pre-training. Second, Uni-Sign unifies SLU tasks by treating downstream tasks as a single sign language translation (SLT) task during fine-tuning, ensuring seamless knowledge transfer between pre-training and fine-tuning. Furthermore, we incorporate a prior-guided fusion (PGF) module and a score-aware sampling strategy to efficiently fuse pose and RGB information, addressing keypoint inaccuracies and improving computational efficiency. Extensive experiments across multiple SLU benchmarks demonstrate that Uni-Sign achieves state-of-the-art performance across multiple downstream SLU tasks. Dataset and code are available at github.com/ZechengLi19/Uni-Sign.

Low-rank adaptation (LoRA) has become a prevalent method for adapting pre-trained large language models to downstream tasks. However, the simple low-rank decomposition form may constrain the optimization flexibility. To address this limitation, we introduce Location-aware Cosine Adaptation (LoCA), a novel frequency-domain parameter-efficient fine-tuning method based on inverse Discrete Cosine Transform (iDCT) with selective locations of learnable components. We begin with a comprehensive theoretical comparison between frequency-domain and low-rank decompositions for fine-tuning pre-trained large models. Our analysis reveals that frequency-domain approximation with carefully selected frequency components can surpass the expressivity of traditional low-rank-based methods. Furthermore, we demonstrate that iDCT offers a more efficient implementation compared to inverse Discrete Fourier Transform (iDFT), allowing for better selection and tuning of frequency components while maintaining equivalent expressivity to the optimal iDFT-based adaptation. By employing finite-difference approximation to estimate gradients for discrete locations of learnable coefficients on the DCT spectrum, LoCA dynamically selects the most informative frequency components during training. Experiments on diverse language and vision fine-tuning tasks demonstrate that LoCA offers enhanced parameter efficiency while maintains computational feasibility comparable to low-rank-based methods.

We tackle the problem of parameter-efficient fine-tuning (PEFT) of a pre-trained large deep model on many different but related tasks. Instead of the simple but strong baseline strategy of task-wise independent fine-tuning, we aim to meta-learn the core shared information that can be used for unseen test tasks to improve the prediction performance further. That is, we propose a method for {\em learning-to-fine-tune} (LiFT). LiFT introduces a novel hierarchical Bayesian model that can be superior to both existing general meta learning algorithms like MAML and recent LoRA zoo mixing approaches such as LoRA-Retriever and model-based clustering. In our Bayesian model, the parameters of the task-specific LoRA modules are regarded as random variables where these task-wise LoRA modules are governed/regularized by higher-level latent random variables, which represents the prior of the LoRA modules that capture the shared information across all training tasks. To make the posterior inference feasible, we propose a novel SGLD-Gibbs sampling algorithm that is computationally efficient. To represent the posterior samples from the SGLD-Gibbs, we propose an online EM algorithm that maintains a Gaussian mixture representation for the posterior in an online manner in the course of iterative posterior sampling. We demonstrate the effectiveness of LiFT on NLP and vision multi-task meta learning benchmarks.

The control problems of complex physical systems have broad applications in science and engineering. Previous studies have shown that generative control methods based on diffusion models offer significant advantages for solving these problems. However, existing generative control approaches face challenges in both performance and efficiency when extended to the closed-loop setting, which is essential for effective control. In this paper, we propose an efficient Closed-Loop Diffusion method for Physical systems Control (CL-DiffPhyCon). By employing an asynchronous denoising framework for different physical time steps, CL-DiffPhyCon generates control signals conditioned on real-time feedback from the system with significantly reduced computational cost during sampling. Additionally, the control process could be further accelerated by incorporating fast sampling techniques, such as DDIM. We evaluate CL-DiffPhyCon on two tasks: 1D Burgers' equation control and 2D incompressible fluid control. The results demonstrate that CL-DiffPhyCon achieves superior control performance with significant improvements in sampling efficiency. The code can be found at https://github.com/AI4Science-WestlakeU/CL_DiffPhyCon.

Plasticity Loss is an increasingly important phenomenon that refers to the empirical observation that as a neural network is continually trained on a sequence of changing tasks, its ability to adapt to a new task diminishes over time. We introduce Self-Normalized Resets (SNR), a simple adaptive algorithm that mitigates plasticity loss by resetting a neuron’s weights when evidence suggests its firing rate has effectively dropped to zero. Across a battery of continual learning problems and network architectures, we demonstrate that SNR consistently attains superior performance compared to its competitor algorithms. We also demonstrate that SNR is robust to its sole hyperparameter, its rejection percentile threshold, while competitor algorithms show significant sensitivity. SNR’s threshold-based reset mechanism is motivated by a simple hypothesis test we derive. Seen through the lens of this hypothesis test, competing reset proposals yield suboptimal error rates in correctly detecting inactive neurons, potentially explaining our experimental observations. We also conduct a theoretical investigation of the optimization landscape for the problem of learning a single ReLU. We show that even when initialized adversarially, an idealized version of SNR learns the target ReLU, while regularization based approaches can fail to learn.

Ensuring correctness is crucial for code generation. Formal verification offers adefinitive assurance of correctness, but demands substantial human effort in proofconstruction and hence raises a pressing need for automation. The primary obsta-cle lies in the severe lack of data—there is much fewer proofs than code snippetsfor Large Language Models (LLMs) to train upon. In this paper, we introduceSAFE, a framework that overcomes the lack of human-written proofs to enableautomated proof generation of Rust code. SAFE establishes a self-evolving cyclewhere data synthesis and fine-tuning collaborate to enhance the model capability,leveraging the definitive power of a symbolic verifier in telling correct proofs fromincorrect ones. SAFE also re-purposes the large number of synthesized incorrectproofs to train the self-debugging capability of the fine-tuned models, empoweringthem to fix incorrect proofs based on the verifier’s feedback. SAFE demonstratessuperior efficiency and precision compared to GPT-4o. Through tens of thousandsof synthesized proofs and the self-debugging mechanism, we improve the capa-bility of open-source models, initially unacquainted with formal verification, toautomatically write proofs for Rust code. This advancement leads to a signifi-cant improvement in performance, achieving a 52.52% accuracy rate in a bench-mark crafted by human experts, a significant leap over GPT-4o’s performance of14.39%.

Decentralized collaborative learning under data heterogeneity and privacy constraints has rapidly advanced. However, existing solutions like federated learning, ensembles, and transfer learning, often fail to adequately serve the unique needs of clients, especially when local data representation is limited. To address this issue, we propose a novel framework called Query-based Knowledge Transfer (QKT) that enables tailored knowledge acquisition to fulfill specific client needs without direct data exchange. It employs a data-free masking strategy to facilitate the communication-efficient query-focused knowledge transformation while refining task-specific parameters to mitigate knowledge interference and forgetting. Our experiments, conducted on both standard and clinical benchmarks, show that QKT significantly outperforms existing collaborative learning methods by an average of 20.91% points in single-class query settings and an average of 14.32% points in multi-class query scenarios.Further analysis and ablation studies reveal that QKT effectively balances the learning of new and existing knowledge, showing strong potential for its application in decentralized learning.

Generalization in reinforcement learning (RL) remains a significant challenge, especially when agents encounter novel environments with unseen dynamics. Drawing inspiration from human compositional reasoning—where known components are reconfigured to handle new situations—we introduce World Modeling with Compositional Causal Components (WM3C). This novel framework enhances RL generalization by learning and leveraging compositional causal components. Unlike previous approaches focusing on invariant representation learning or meta-learning, WM3C identifies and utilizes causal dynamics among composable elements, facilitating robust adaptation to new tasks. Our approach integrates language as a compositional modality to decompose the latent space into meaningful components and provides theoretical guarantees for their unique identification under mild assumptions. Our practical implementation uses a masked autoencoder with mutual information constraints and adaptive sparsity regularization to capture high-level semantic information and effectively disentangle transition dynamics. Experiments on numerical simulations and real-world robotic manipulation tasks demonstrate that WM3C significantly outperforms existing methods in identifying latent processes, improving policy learning, and generalizing to unseen tasks.

Weight space learning aims to extract information about a neural network, such as its training dataset or generalization error. Recent approaches learn directly from model weights, but this presents many challenges as weights are high-dimensional and include permutation symmetries between neurons. An alternative approach, Probing, represents a model by passing a set of learned inputs (probes) through the model, and training a predictor on top of the corresponding outputs. Although probing is typically not used as a stand alone approach, our preliminary experiment found that a vanilla probing baseline worked surprisingly well. However, we discover that current probe learning strategies are ineffective. We therefore propose Deep Linear Probe Generators (ProbeGen), a simple and effective modification to probing approaches. ProbeGen adds a shared generator module with a deep linear architecture, providing an inductive bias towards structured probes thus reducing overfitting. While simple, ProbeGen performs significantly better than the state-of-the-art and is very efficient, requiring between 30 to 1000 times fewer FLOPs than other top approaches.

We investigate LoRA in federated learning through the lens of the asymmetry analysis of the learned $A$ and $B$ matrices. In doing so, we uncover that $A$ matrices are responsible for learning general knowledge, while $B$ matrices focus on capturing client-specific knowledge. Based on this finding, we introduce Federated Share-A Low-Rank Adaptation (FedSA-LoRA), which employs two low-rank trainable matrices $A$ and $B$ to model the weight update, but only $A$ matrices are shared with the server for aggregation. Moreover, we delve into the relationship between the learned $A$ and $B$ matrices in other LoRA variants, such as rsLoRA and VeRA, revealing a consistent pattern. Consequently, we extend our FedSA-LoRA method to these LoRA variants, resulting in FedSA-rsLoRA and FedSA-VeRA. In this way, we establish a general paradigm for integrating LoRA with FL, offering guidance for future work on subsequent LoRA variants combined with FL. Extensive experimental results on natural language understanding and generation tasks demonstrate the effectiveness of the proposed method. Our code is available at https://github.com/Pengxin-Guo/FedSA-LoRA.

Nations across the world are working to govern AI. However, from a technical perspective, the best way to do this is not yet clear. Meanwhile, recent debates over AI regulation have led to calls for “evidence-based AI policy” which emphasize holding regulatory action to a high evidentiary standard. Evidence is of irreplaceable value to policymaking. However, holding regulatory action to too high an evidentiary standard can lead to systematic neglect of certain risks. In historical policy debates (e.g., over tobacco ca. 1965 and fossil fuels ca. 1990) “evidence-based policy” rhetoric is also a well-precedented strategy to downplay the urgency of action, delay regulation, and protect industry interests. Here, we argue that if the goal is evidence-based AI policy, the first regulatory objective must be to actively facilitate the process of identifying, studying, and deliberating about AI risks. We discuss a set of 16 regulatory goals to facilitate this and show that the EU, UK, USA, Brazil, Canada, and China all have substantial opportunities to adopt further evidence-seeking policies.

Humans often rely on subjective natural language to direct language models (LLMs); for example, users might instruct the LLM to write an enthusiastic blogpost, while developers might train models to be helpful and harmless using LLM-based edits. The LLM’s operational semantics of such subjective phrases---how it adjusts its behavior when each phrase is included in the prompt---thus dictates how aligned it is with human intent. In this work, we uncover instances of misalignment between LLMs' actual operational semantics and what humans expect. Our method, TED (thesaurus error detector), first constructs a thesaurus that captures whether two phrases have similar operational semantics according to the LLM. It then elicits failures by unearthing disagreements between this thesaurus and a human-constructed reference. TED routinely produces surprising instances of misalignment; for example, Mistral 7B Instruct produces more harassing outputs when it edits text to be witty, and Llama 3 8B Instruct produces dishonest articles when instructed to make the articles enthusiastic. Our results demonstrate that humans can uncover unexpected LLM behavior by scrutinizing relationships between abstract concepts, without supervising outputs directly.

Label differential privacy (DP) is a framework that protects the privacy of labels in training datasets, while the feature vectors are public. Existing approaches protect the privacy of labels by flipping them randomly, and then train a model to make the output approximate the privatized label. However, as the number of classes K increases, stronger randomization is needed, thus the performances of these methods become significantly worse. In this paper, we propose a vector approximation approach for learning with label local differential privacy, which is easy to implement and introduces little additional computational overhead. Instead of flipping each label into a single scalar, our method converts each label into a random vector with K components, whose expectations reflect class conditional probabilities. Intuitively, vector approximation retains more information than scalar labels. A brief theoretical analysis shows that the performance of our method only decays slightly with K. Finally, we conduct experiments on both synthesized and real datasets, which validate our theoretical analysis as well as the practical performance of our method.

Detecting training data for large language models (LLMs) is receiving growing attention, especially in applications requiring high reliability. While numerous efforts have been made to address this issue, they typically focus on accuracy without ensuring controllable results.To fill this gap, we propose Knockoff Inference-based Training data Detector (KTD), a novel method that achieves rigorous false discovery rate (FDR) control in training data detection. Specifically, KTD generates synthetic knockoff samples that seamlessly replace original data points without compromising contextual integrity. A novel knockoff statistic, which incorporates multiple knockoff draws, is then calculated to ensure FDR control while maintaining high power. Our theoretical analysis demonstrates KTD's asymptotic optimality in terms of FDR control and power. Empirical experiments on real-world datasets such as WikiMIA, XSum and Real Time BBC News further validate KTD's superior performance compared to existing methods.

Aligning Large Language Models (LLMs) with human values and away from undesirable behaviors (such as hallucination) has become increasingly important. Recently, steering LLMs towards a desired behavior via activation editing has emerged as an effective method to mitigate harmful generations at inference-time. Activation editing modifies LLM representations by preserving information from positive demonstrations (e.g., truthful) and minimising information from negative demonstrations (e.g., hallucinations). When these demonstrations come from a private dataset, the aligned LLM may leak private information contained in those private samples. In this work, we present the first study of aligning LLM behavior with private datasets. Our work proposes the \textit{\underline{P}rivate \underline{S}teering for LLM \underline{A}lignment (PSA)} algorithm to edit LLM activations with differential privacy (DP) guarantees. We conduct extensive experiments on seven different benchmarks with open-source LLMs of different sizes (0.5B to 7B) and model families (LlaMa and Qwen). Our results show that PSA achieves DP guarantees for LLM alignment with minimal loss in performance, including alignment metrics, open-ended text generation quality, and general-purpose reasoning. We also develop the first Membership Inference Attack (MIA) for evaluating and auditing the empirical privacy for the problem of LLM steering via activation editing. Our attack is tailored for activation editing and relies solely on the generated texts without their associated probabilities. Our experiments support the theoretical guarantees by showing improved guarantees for our \textit{PSA} algorithm compared to several existing non-private techniques.

Examining the alignment of large language models (LLMs) has become increasingly important, e.g., when LLMs fail to operate as intended. This study examines the alignment of LLMs with human values for the domain of politics. Prior research has shown that LLM-generated outputs can include political leanings and mimic the stances of political parties on various issues. However, the extent and conditions under which LLMs deviate from empirical positions are insufficiently examined. To address this gap, we analyze the factors that contribute to LLMs' deviations from empirical positions on political issues, aiming to quantify these deviations and identify the conditions that cause them. Drawing on findings from cognitive science about representativeness heuristics, i.e., situations where humans lean on representative attributes of a target group in a way that leads to exaggerated beliefs, we scrutinize LLM responses through this heuristics' lens. We conduct experiments to determine how LLMs inflate predictions about political parties, which results in stereotyping. We find that while LLMs can mimic certain political parties' positions, they often exaggerate these positions more than human survey respondents do. Also, LLMs tend to overemphasize representativeness more than humans. This study highlights the susceptibility of LLMs to representativeness heuristics, suggesting a potential vulnerability of LLMs that facilitates political stereotyping. We also test prompt-based mitigation strategies, finding that strategies that can mitigate representative heuristics in humans are also effective in reducing the influence of representativeness on LLM-generated responses.

Engineering molecules to exhibit precise 3D intermolecular interactions with their environment forms the basis of chemical design. In ligand-based drug design, bioisosteric analogues of known bioactive hits are often identified by virtually screening chemical libraries with shape, electrostatic, and pharmacophore similarity scoring functions. We instead hypothesize that a generative model which learns the joint distribution over 3D molecular structures and their interaction profiles may facilitate 3D interaction-aware chemical design. We specifically design ShEPhERD, an SE(3)-equivariant diffusion model which jointly diffuses/denoises 3D molecular graphs and representations of their shapes, electrostatic potential surfaces, and (directional) pharmacophores to/from Gaussian noise. Inspired by traditional ligand discovery, we compose 3D similarity scoring functions to assess ShEPhERD’s ability to conditionally generate novel molecules with desired interaction profiles. We demonstrate ShEPhERD’s potential for impact via exemplary drug design tasks including natural product ligand hopping, protein-blind bioactive hit diversification, and bioisosteric fragment merging.

In recent years, A variety of methods based on Transformer and state space model (SSM) architectures have been proposed, advancing foundational DNA language models. However, there is a lack of comparison between these recent approaches and the classical architecture—convolutional networks (CNNs)—on foundation model benchmarks.This raises the question: are CNNs truly being surpassed by these recent approaches based on transformer and SSM architectures? In this paper, we develop a simple but well-designed CNN-based method, termed ConvNova. ConvNova identifies and proposes three effective designs: 1) dilated convolutions, 2) gated convolutions, and 3) a dual-branch framework for gating mechanisms. Through extensive empirical experiments, we demonstrate that ConvNova significantly outperforms recent methods on more than half of the tasks across several foundation model benchmarks. For example, in histone-related tasks, ConvNova exceeds the second-best method by an average of 5.8\%, while generally utilizing fewer parameters and enabling faster computation. In addition, the experiments observed findings that may be related to biological characteristics. This indicates that CNNs are still a strong competitor compared to Transformers and SSMs. We anticipate that this work will spark renewed interest in CNN-based methods for DNA foundation models.

Generative models can now produce photorealistic synthetic data which is virtually indistinguishable from the real data used to train it. This is a significant evolution over previous models which could produce reasonable facsimiles of the training data, but ones which could be visually distinguished from the training data by human evaluation. Recent work on OOD detection has raised doubts that generative model likelihoods are optimal OOD detectors due to issues involving likelihood misestimation, entropy in the generative process, and typicality. We speculate that generative OOD detectors also failed because their models focused on the pixels rather than the semantic content of the data, leading to failures in near-OOD cases where the pixels may be similar but the information content is significantly different. We hypothesize that estimating typical sets using self-supervised learners leads to better OOD detectors. We introduce a novel approach that leverages representation learning, and informative summary statistics based on manifold estimation, to address all of the aforementioned issues. Our method outperforms other unsupervised approaches and achieves state-of-the art performance on well-established challenging benchmarks, and new synthetic data detection tasks.

Generative models must ensure both privacy and fairness for Trustworthy AI. While these goals have been pursued separately, recent studies propose to combine existing privacy and fairness techniques to achieve both goals. However, naively combining these techniques can be insufficient due to privacy-fairness conflicts, where a sample in a minority group may be represented in ways that support fairness, only to be suppressed for privacy. We demonstrate how these conflicts lead to adverse effects, such as privacy violations and unexpected fairness-utility tradeoffs. To mitigate these risks, we propose PFGuard, a generative framework with privacy and fairness safeguards, which simultaneously addresses privacy, fairness, and utility. By using an ensemble of multiple teacher models, PFGuard balances privacy-fairness conflicts between fair and private training stages and achieves high utility based on ensemble learning. Extensive experiments show that PFGuard successfully generates synthetic data on high-dimensional data while providing both DP guarantees and convergence in fair generative modeling.

3D Gaussian splatting (3DGS), known for its groundbreaking performance and efficiency, has become a dominant 3D representation and brought progress to many 3D vision tasks. However, in this work, we reveal a significant security vulnerability that has been largely overlooked in 3DGS: the computation cost of training 3DGS could be maliciously tampered by poisoning the input data. By developing an attack named Poison-splat, we reveal a novel attack surface where the adversary can poison the input images to drastically increase the computation memory and time needed for 3DGS training, pushing the algorithm towards its worst computation complexity. In extreme cases, the attack can even consume all allocable memory, leading to a Denial-of-Service (DoS) that disrupts servers, resulting in practical damages to real-world 3DGS service vendors. Such a computation cost attack is achieved by addressing a bi-level optimization problem through three tailored strategies: attack objective approximation, proxy model rendering, and optional constrained optimization. These strategies not only ensure the effectiveness of our attack but also make it difficult to defend with simple defensive measures. We hope the revelation of this novel attack surface can spark attention to this crucial yet overlooked vulnerability of 3DGS systems. Our code is available at https://github.com/jiahaolu97/poison-splat .

As advancements in large language models (LLMs) continue and the demand for personalized models increases, parameter-efficient fine-tuning (PEFT) methods (e.g., LoRA) become essential due to their efficiency in reducing computation costs.However, recent studies have raised alarming concerns that LoRA fine-tuning could potentially compromise the safety alignment in LLMs, posing significant risks for the model owner.In this paper, we first investigate the underlying mechanism by analyzing the changes in safety alignment related features before and after fine-tuning.Then, we propose a fixed safety module calculated by safety data and a task-specific initialization for trainable parameters in low-rank adaptations, termed Safety-alignment preserved Low-Rank Adaptation (SaLoRA). Unlike previous LoRA methods and their variants, SaLoRA enables targeted modifications to LLMs without disrupting their original alignments. Our experiments show that SaLoRA outperforms various adapters-based approaches across various evaluation metrics in different fine-tuning tasks.

As statistical analyses become more central to science, industry and society, there is a growing need to ensure correctness of their results. Approximate correctness can be verified by replicating the entire analysis, but can we verify without replication? We focus on distribution testing problems: verifying that an unknown distribution is close to having a claimed property. Our main contribution is an interactive protocol between a verifier and an untrusted prover, which can be used to verify any distribution property that can be decided in polynomial time given a full and explicit description of the distribution. If the distribution is at statistical distance $\varepsilon$ from having the property, then the verifier rejects with high probability. This soundness property holds against any polynomial-time strategy that a cheating prover might follow, assuming the existence of collision-resistant hash functions (a standard assumption in cryptography). For distributions over a domain of size $N$, the protocol consists of $4$ messages and the communication complexity and verifier runtime are roughly $\widetilde{O}\left(\sqrt{N} / \varepsilon^2 \right)$. The verifier's sample complexity is $\widetilde{O}\left(\sqrt{N} / \varepsilon^2 \right)$, and this is optimal up to $\text{polylog}(N)$ factors (for any protocol, regardless of its communication complexity). Even for simple properties, approximately deciding whether an unknown distribution has the property can require quasi-linear sample complexity and running time. For any such property, our protocol provides a quadratic speedup over replicating the analysis.

Large language models (LLMs) could be valuable personal AI agents across various domains, provided they can precisely follow user instructions. However, recent studies have shown significant limitations in LLMs' instruction-following capabilities, raising concerns about their reliability in high-stakes applications. Accurately estimating LLMs' uncertainty in adhering to instructions is critical to mitigating deployment risks. We present, to our knowledge, the first systematic evaluation of the uncertainty estimation abilities of LLMs in the context of instruction-following. Our study identifies key challenges with existing instruction-following benchmarks, where multiple factors are entangled with uncertainty stems from instruction-following, complicating the isolation and comparison across methods and models.To address these issues, we introduce a controlled evaluation setup with two benchmark versions of data, enabling a comprehensive comparison of uncertainty estimation methods under various conditions.Our findings show that existing uncertainty methods struggle, particularly when models make subtle errors in instruction following. While internal model states provide some improvement, they remain inadequate in more complex scenarios. The insights from our controlled evaluation setups provide a crucial understanding of LLMs' limitations and potential for uncertainty estimation in instruction-following tasks, paving the way for more trustworthy AI agents.

When deploying machine learning models in the real world, we often face the challenge of “unlearning” specific data points or subsets after training. Inspired by Domain-Adversarial Training of Neural Networks (DANN), we propose a novel algorithm,SURE, for targeted unlearning.SURE treats the process as a domain adaptation problem, where the “forget set” (data to be removed) and a validation set from the same distribution form two distinct domains. We train a domain classifier to discriminate between representations from the forget and validation sets.Using a gradient reversal strategy similar to DANN, we perform gradient updates to the representations to “fool” the domain classifier and thus obfuscate representations belonging to the forget set. Simultaneously, gradient descent is applied to the retain set (original training data minus the forget set) to preserve its classification performance. Unlike other unlearning approaches whose training objectives are built based on model outputs, SURE directly manipulates the representations.This is key to ensure robustness against a set of more powerful attacks than currently considered in the literature, that aim to detect which examples were unlearned through access to learned embeddings. Our thorough experiments reveal that SURE has a better unlearning quality to utility trade-off compared to other standard unlearning techniques for deep neural networks.

Understanding how features evolve across layers in deep neural networks is a fundamental challenge in mechanistic interpretability, particularly due to polysemanticity and feature superposition. While Sparse Autoencoders (SAEs) have been used to extract interpretable features from individual layers, aligning these features across layers has remained an open problem. In this paper, we introduce SAE Match, a novel, data-free method for aligning SAE features across different layers of a neural network. Our approach involves matching features by minimizing the mean squared error between the folded parameters of SAEs, a technique that incorporates activation thresholds into the encoder and decoder weights to account for differences in feature scales. Through extensive experiments on the Gemma 2 language model, we demonstrate that our method effectively captures feature evolution across layers, improving feature matching quality. We also show that features persist over several layers and that our approach can approximate hidden states across layers. Our work advances the understanding of feature dynamics in neural networks and provides a new tool for mechanistic interpretability studies.

Modern large language model (LLM) alignment techniques rely on human feedback, but it is unclear whether the techniques fundamentally limit the capabilities of aligned LLMs. In particular, it is unclear whether it is possible to align (stronger) LLMs with superhuman capabilities with (weaker) human feedback without degrading their capabilities. This is an instance of the weak-to-strong generalization problem: using weaker (less capable) feedback to train a stronger (more capable) model. We prove that weak-to-strong generalization is possible by eliciting latent knowledge from pre-trained LLMs. In particular, we cast the weak-to-strong generalization problem as a transfer learning problem in which we wish to transfer a latent concept from a weak model to a strong pre-trained model. We prove that a naive fine-tuning approach suffers from fundamental limitations, but an alternative refinement-based approach suggested by the problem structure provably overcomes the limitations of fine-tuning. Finally, we demonstrate the practical applicability of the refinement approach in multiple LLM alignment tasks.

Although LLM-based agents, powered by Large Language Models (LLMs), can use external tools and memory mechanisms to solve complex real-world tasks, they may also introduce critical security vulnerabilities. However, the existing literature does not comprehensively evaluate attacks and defenses against LLM-based agents. To address this, we introduce Agent Security Bench (ASB), a comprehensive framework designed to formalize, benchmark, and evaluate the attacks and defenses of LLM-based agents, including 10 scenarios (e.g., e-commerce, autonomous driving, finance), 10 agents targeting the scenarios, over 400 tools, 27 different types of attack/defense methods, and 7 evaluation metrics. Based on ASB, we benchmark 10 prompt injection attacks, a memory poisoning attack, a novel Plan-of-Thought backdoor attack, 4 mixed attacks, and 11 corresponding defenses across 13 LLM backbones. Our benchmark results reveal critical vulnerabilities in different stages of agent operation, including system prompt, user prompt handling, tool usage, and memory retrieval, with the highest average attack success rate of 84.30\%, but limited effectiveness shown in current defenses, unveiling important works to be done in terms of agent security for the community. We also introduce a new metric to evaluate the agents' capability to balance utility and security. Our code can be found at https://github.com/agiresearch/ASB.

We present MELODI, a novel memory architecture designed to efficiently process long documents using short context windows. The key principle behind MELODI is to represent short-term and long-term memory as a hierarchical compression scheme across both transformer layers and context windows. Specifically, the short-term memory is achieved through recurrent compression of context windows across multiple layers, ensuring smooth transitions between windows. In contrast, the long-term memory performs further compression within a single middle layer and aggregates information across context windows, effectively consolidating crucial information from the entire history. Compared to a strong baseline - the Memorizing Transformer employing dense attention over a large long-term memory (64K key-value pairs) - our method demonstrates superior performance on various long-context datasets while remarkably reducing the memory footprint by a factor of 8.

Large Language Models (LLMs) are increasingly used in applications where the model selects from competing third-party content, such as in LLM-powered search engines or chatbot plugins.In this paper, we introduce Preference Manipulation Attacks, a new class of attacks that manipulate an LLM's selections to favor the attacker. We demonstrate that carefully crafted website content or plugin documentations can trick an LLM to promote the attacker products and discredit competitors, thereby increasing user traffic and monetization (a form of adversarial Search Engine Optimization).We show this can lead to a prisoner's dilemma, where all parties are incentivized to launch attacks, but this collectively degrades the LLM's outputs for everyone. We demonstrate our attacks on production LLM search engines (Bing and Perplexity) and plugin APIs (for GPT-4 and Claude). As LLMs are increasingly used to rank third-party content, we expect Preference Manipulation Attacks to emerge as a significant threat.

Reward models (RMs) are a crucial component in the alignment of large language models’ (LLMs) outputs with human values. RMs approximate human preferences over possible LLM responses to the same prompt by predicting and comparing reward scores. However, as they are typically modified versions of LLMs with scalar output heads, RMs are large black boxes whose predictions are not explainable. More transparent RMs would enable improved trust in the alignment of LLMs. In this work, we propose to use contrastive explanations to explain any binary response comparison made by an RM. Specifically, we generate a diverse set of new comparisons similar to the original one to characterise the RM’s local behaviour. The perturbed responses forming the new comparisons are generated to explicitly modify manually specified high-level evaluation attributes, on which analyses of RM behaviour are grounded. In quantitative experiments, we validate the effectiveness of our method for finding high-quality contrastive explanations. We then showcase the qualitative usefulness of our method for investigating global sensitivity of RMs to each evaluation attribute, and demonstrate how representative examples can be automatically extracted to explain and compare behaviours of different RMs. We see our method as a flexible framework for RM explanation, providing a basis for more interpretable and trustworthy LLM alignment.

Reducing the likelihood of generating harmful and toxic output is an essential task when aligning large language models (LLMs). Existing methods mainly rely on training an external reward model (i.e., another language model) or fine-tuning the LLM using self-generated data to influence the outcome. In this paper, we show that LLMs have the capability of self-detoxification without external reward model learning or retraining of the LM. We propose \textit{Self-disciplined Autoregressive Sampling (SASA)}, a lightweight controlled decoding algorithm for toxicity reduction of LLMs. SASA leverages the contextual representations from an LLM to learn linear subspaces from labeled data characterizing toxic v.s. non-toxic output in analytical forms. When auto-completing a response token-by-token, SASA dynamically tracks the margin of the current output to steer the generation away from the toxic subspace, by adjusting the autoregressive sampling strategy. Evaluated on LLMs of different scale and nature, namely Llama-3.1-Instruct (8B), Llama-2 (7B), and GPT2-L models with the RealToxicityPrompts, BOLD, and AttaQ benchmarks, SASA markedly enhances the quality of the generated sentences relative to the original models and attains comparable performance to state-of-the-art detoxification techniques, significantly reducing the toxicity level by only using the LLM's internal representations.

RAG enables LLMs to easily incorporate external data, raising concerns for data owners regarding unauthorized usage of their content. The challenge of detecting such unauthorized usage remains underexplored, with datasets and methods from adjacent fields being ill-suited for its study. We take several steps to bridge this gap. First, we formalize this problem as (black-box) RAG Dataset Inference (RAG-DI). We then introduce a novel dataset designed for realistic benchmarking of RAG-DI methods, alongside a set of baselines. Finally, we propose Ward, a method for RAG-DI based on LLM watermarks that equips data owners with rigorous statistical guarantees regarding their dataset's misuse in RAG corpora. Ward consistently outperforms all baselines, achieving higher accuracy, superior query efficiency and robustness. Our work provides a foundation for future studies of RAG-DI and highlights LLM watermarks as a promising approach to this problem.

Hallucination remains a significant challenge in Large Vision-Language Models (LVLMs). To alleviate this issue, some methods, known as contrastive decoding, induce hallucinations by manually disturbing the raw vision or instruction inputs and then mitigate them by contrasting the outputs of the original and disturbed LVLMs. However, these holistic input disturbances sometimes induce potential noise and also double the inference cost. To tackle these issues, we propose a simple yet effective method named $\textit{Self-Introspective Decoding}$ (SID). Our empirical investigations reveal that pre-trained LVLMs can introspectively assess the importance of vision tokens based on preceding vision and text (both instruction and generated) tokens. Leveraging this insight, we develop the Context and Text-aware Token Selection (CT$^2$S) strategy, which preserves only the least important vision tokens after the early decoder layers, thereby adaptively amplify vision-and-text association hallucinations during auto-regressive decoding. This strategy ensures that multimodal knowledge absorbed in the early decoder layers induces multimodal contextual rather than aimless hallucinations, and significantly reduces computation burdens. Subsequently, the original token logits subtract the amplified fine-grained hallucinations, effectively alleviating hallucinations without compromising the LVLMs' general ability. Extensive experiments illustrate SID generates less-hallucination and higher-quality texts across various metrics, without much additional computation cost.

Machine learning models are routinely used to support decisions that affect individuals – be it to screen a patient for a serious illness or to gauge their response to treatment. In these tasks, we are limited to learning models from datasets with noisy labels. In this paper, we study the instance-level impact of learning under label noise. We introduce a notion of regret for this regime which measures the number of unforeseen mistakes due to noisy labels. We show that standard approaches to learning under label noise can return models that perform well at a population level while subjecting individuals to a lottery of mistakes. We present a versatile approach to estimate the likelihood of mistakes at the individual level from a noisy dataset by training models over plausible realizations of datasets without label noise. This is supported by a comprehensive empirical study of label noise in clinical prediction tasks. Our results reveal how failure to anticipate mistakes can compromise model reliability and adoption, and demonstrate how we can address these challenges by anticipating and avoiding regretful decisions.

Albeit the ubiquitous use of Graph Neural Networks (GNNs) in machine learning (ML) prediction tasks involving graph-structured data, their interpretability remains challenging. In explainable artificial intelligence (XAI), the Shapley Value (SV) is the predominant method to quantify contributions of individual features to a ML model’s output. Addressing the limitations of SVs in complex prediction models, Shapley Interactions (SIs) extend the SV to groups of features. In this work, we explain single graph predictions of GNNs with SIs that quantify node contributions and interactions among multiple nodes. By exploiting the GNN architecture, we show that the structure of interactions in node embeddings are preserved for graph prediction. As a result, the exponential complexity of SIs depends only on the receptive fields, i.e. the message-passing ranges determined by the connectivity of the graph and the number of convolutional layers. Based on our theoretical results, we introduce GraphSHAP-IQ, an efficient approach to compute any-order SIs exactly. GraphSHAP-IQ is applicable to popular message passing techniques in conjunction with a linear global pooling and output layer. We showcase that GraphSHAP-IQ substantially reduces the exponential complexity of computing exact SIs on multiple benchmark datasets. Beyond exact computation, we evaluate GraphSHAP-IQ’s approximation of SIs on popular GNN architectures and compare with existing baselines. Lastly, we visualize SIs of real-world water distribution networks and molecule structures using a SI-Graph.

The visual representation of a pre-trained model prioritizes the classifiability on downstream tasks, while the widespread applications for pre-trained visual models have posed new requirements for representation interpretability. However, it remains unclear whether the pre-trained representations can achieve high interpretability and classifiability simultaneously. To answer this question, we quantify the representation interpretability by leveraging its correlation with the ratio of interpretable semantics within the representations. Given the pre-trained representations, only the interpretable semantics can be captured by interpretations, whereas the uninterpretable part leads to information loss. Based on this fact, we propose the Inherent Interpretability Score (IIS) that evaluates the information loss, measures the ratio of interpretable semantics, and quantifies the representation interpretability. In the evaluation of the representation interpretability with different classifiability, we surprisingly discover that the interpretability and classifiability are positively correlated, i.e., representations with higher classifiability provide more interpretable semantics that can be captured in the interpretations. This observation further supports two benefits to the pre-trained representations. First, the classifiability of representations can be further improved by fine-tuning with interpretability maximization. Second, with the classifiability improvement for the representations, we obtain predictions based on their interpretations with less accuracy degradation. The discovered positive correlation and corresponding applications show that practitioners can unify the improvements in interpretability and classifiability for pre-trained vision models. Codes are available at https://github.com/ssfgunner/IIS.

Language models (LMs) can “memorize” information, i.e., encode training data in their weights in such a way that inference-time queries can lead to verbatim regurgitation of that data. This ability to extract training data can be problematic, for example, when data are private or sensitive. In this work, we investigate methods to mitigate memorization: three regularizer-based, three fine-tuning-based, and eleven machine unlearning-based methods, with five of the latter being new methods that we introduce. We also introduce TinyMem, a suite of small, computationally-efficient LMs for the rapid development and evaluation of memorization-mitigation methods. We demonstrate that the mitigation methods that we develop using TinyMem can successfully be applied to production-grade LMs, and we determine via experiment that: regularizer-based mitigation methods are slow and ineffective at curbing memorization; fine-tuning-based methodsare effective at curbing memorization, but overly expensive, especially for retaining higher accuracies; and unlearning-based methods are faster and more effective, allowing for the precise localization and removal of memorized information from LM weights prior to inference. We show, in particular, that our proposed unlearning method BalancedSubnet outperforms other mitigation methods at removingmemorized information while preserving performance on target tasks.

The imitation of voice, targeted on specific speech attributes such as timbre and speaking style, is crucial in speech generation. However, existing methods rely heavily on annotated data, and struggle with effectively disentangling timbre and style, leading to challenges in achieving controllable generation, especially in zero-shot scenarios. To address these issues, we propose Vevo, a versatile zero-shot voice imitation framework with controllable timbre and style. Vevo operates in two core stages: (1) Content-Style Modeling: Given either text or speech's content tokens as input, we utilize an autoregressive transformer to generate the content-style tokens, which is prompted by a style reference; (2) Acoustic Modeling: Given the content-style tokens as input, we employ a flow-matching transformer to produce acoustic representations, which is prompted by a timbre reference. To obtain the content and content-style tokens of speech, we design a fully self-supervised approach that progressively decouples the timbre, style, and linguistic content of speech. Specifically, we adopt VQ-VAE as the tokenizer for the continuous hidden features of HuBERT. We treat the vocabulary size of the VQ-VAE codebook as the information bottleneck, and adjust it carefully to obtain the disentangled speech representations. Solely self-supervised trained on 60K hours of audiobook speech data, without any fine-tuning on style-specific corpora, Vevo matches or surpasses existing methods in accent and emotion conversion tasks. Additionally, Vevo’s effectiveness in zero-shot voice conversion and text-to-speech tasks further demonstrates its strong generalization and versatility. Audio samples are available at https://versavoice.github.io/.

Algorithmic Recourse provides recommendations to individuals who are adversely impacted by automated model decisions, on how to alter their profiles to achieve a favorable outcome. Effective recourse methods must balance three conflicting goals: proximity to the original profile to minimize cost, plausibility for realistic recourse, and validity to ensure the desired outcome. We show that existing methods train for these objectives separately and then search for recourse through a joint optimization over the recourse goals during inference, leading to poor recourse recommendations. We introduce GenRe, a generative recourse model designed to train the three recourse objectives jointly. Training such generative models is non-trivial due to lack of direct recourse supervision. We propose efficient ways to synthesize such supervision and further show that GenRe's training leads to a consistent estimator. Unlike most prior methods, that employ non-robust gradient descent based search during inference, GenRe simply performs a forward sampling over the generative model to produce minimum cost recourse, leading to superior performance across multiple metrics. We also demonstrate GenRe provides the best trade-off between cost, plausibility and validity, compared to state-of-art baselines. We release anonymized code at: https://anonymous.4open.science/r/GenRe-BD71

With a growing interest in understanding neural network prediction strategies, Concept Activation Vectors (CAVs) have emerged as a popular tool for modeling human-understandable concepts in the latent space.Commonly, CAVs are computed by leveraging linear classifiers optimizing the separability of latent representations of samples with and without a given concept. However, in this paper we show that such a separability-oriented computation leads to solutions, which may diverge from the actual goal of precisely modeling the concept direction.This discrepancy can be attributed to the significant influence of distractor directions, i.e., signals unrelated to the concept, which are picked up by filters (i.e., weights) of linear models to optimize class-separability.To address this, we introduce pattern-based CAVs, solely focussing on concept signals, thereby providing more accurate concept directions.We evaluate various CAV methods in terms of their alignment with the true concept direction and their impact on CAV applications, including concept sensitivity testing and model correction for shortcut behavior caused by data artifacts. We demonstrate the benefits of pattern-based CAVs using the Pediatric Bone Age, ISIC2019, and FunnyBirds datasets with VGG, ResNet, ReXNet, EfficientNet, and Vision Transformer as model architectures.

Extracting a small subset of crucial rationales from the full input is a key problem in explainability research. The most widely used fundamental criterion for rationale extraction is the maximum mutual information (MMI) criterion. In this paper, we first demonstrate that MMI suffers from diminishing marginal returns. Once part of the rationale has been identified, finding the remaining portions contributes only marginally to increasing the mutual information, making it difficult to use MMI to locate the rest. In contrast to MMI that aims to reproduce the prediction, we seek to identify the parts of the input that the network can actually utilize. This is achieved by comparing how different rationale candidates match the capability space of the weight matrix. The weight matrix of a neural network is typically low-rank, meaning that the linear combinations of its column vectors can only cover part of the directions in a high-dimensional space (high-dimension: the dimensions of an input vector). If an input is fully utilized by the network, it generally matches these directions (e.g., a portion of a hypersphere), resulting in a representation with a high norm. Conversely, if an input primarily falls outside (orthogonal to) these directions, its representation norm will approach zero, behaving like noise that the network cannot effectively utilize. Building on this, we propose using the norms of rationale candidates as an alternative objective to MMI. Through experiments on four text classification datasets and one graph classification dataset using three network architectures (GRUs, BERT, and GCN), we show that our method outperforms MMI and its improved variants in identifying better rationales. We also compare our method with a representative LLM (llama-3.1-8b-instruct) and find that our simple method gets comparable results to it and can sometimes even outperform it.

Recent work has proposed that language models perform computation by manipulating one-dimensional representations of concepts ("features") in activation space. In contrast, we explore whether some language model representations may be inherently multi-dimensional. We begin by developing a rigorous definition of irreducible multi-dimensional features based on whether they can be decomposed into either independent or non-co-occurring lower-dimensional features. Motivated by these definitions, we design a scalable method that uses sparse autoencoders to automatically find multi-dimensional features in GPT-2 and Mistral 7B. These auto-discovered features include strikingly interpretable examples, e.g. $\textit{circular}$ features representing days of the week and months of the year. We identify tasks where these exact circles are used to solve computational problems involving modular arithmetic in days of the week and months of the year. Next, we provide evidence that these circular features are indeed the fundamental unit of computation in these tasks with intervention experiments on Mistral 7B and Llama 3 8B, and we examine the continuity of the days of the week feature in Mistral 7B. Overall, our work argues that understanding multi-dimensional features is necessary to mechanistically decompose some model behaviors.

A mechanistic understanding of how MLPs do computation in deep neural net-works remains elusive. Current interpretability work can extract features fromhidden activations over an input dataset but generally cannot explain how MLPweights construct features. One challenge is that element-wise nonlinearitiesintroduce higher-order interactions and make it difficult to trace computationsthrough the MLP layer. In this paper, we analyze bilinear MLPs, a type ofGated Linear Unit (GLU) without any element-wise nonlinearity that neverthe-less achieves competitive performance. Bilinear MLPs can be fully expressed interms of linear operations using a third-order tensor, allowing flexible analysis ofthe weights. Analyzing the spectra of bilinear MLP weights using eigendecom-position reveals interpretable low-rank structure across toy tasks, image classifi-cation, and language modeling. We use this understanding to craft adversarialexamples, uncover overfitting, and identify small language model circuits directlyfrom the weights alone. Our results demonstrate that bilinear layers serve as aninterpretable drop-in replacement for current activation functions and that weight-based interpretability is viable for understanding deep-learning models.

Despite the significant success of deep learning models in computer vision, they often exhibit systematic failures on specific data subsets, known as error slices. Identifying and mitigating these error slices is crucial to enhancing model robustness and reliability in real-world scenarios. In this paper, we introduce HiBug2, an automated framework for error slice discovery and model repair. HiBug2 first generates task-specific visual attributes to highlight instances prone to errors through an interpretable and structured process. It then employs an efficient slice enumeration algorithm to systematically identify error slices, overcoming the combinatorial challenges that arise during slice exploration. Additionally, HiBug2 extends its capabilities by predicting error slices beyond the validation set, addressing a key limitation of prior approaches. Extensive experiments across multiple domains — including image classification, pose estimation, and object detection — show that HiBug2 not only improves the coherence and precision of identified error slices but also significantly enhances the model repair capabilities.

It has been observed that machine learning algorithms exhibit biased predictions against certain population groups. To mitigate such bias while achieving comparable accuracy, a promising approach is to introduce surrogate functions of the concerned fairness definition and solve a constrained optimization problem. However, it is intriguing in previous work that such fairness surrogate functions may yield unfair results and high instability. In this work, in order to deeply understand them, taking a widely used fairness definition—demographic parity as an example, we show that there is a surrogate-fairness gap between the fairness definition and the fairness surrogate function. Also, the theoretical analysis and experimental results about the “gap” motivate us that the fairness and stability will be affected by the points far from the decision boundary, which is the large margin points issue investigated in this paper. To address it, we propose the general sigmoid surrogate to simultaneously reduce both the surrogate-fairness gap and the variance, and offer a rigorous fairness and stability upper bound. Interestingly, the theory also provides insights into two important issues that deal with the large margin points as well as obtaining a more balanced dataset are beneficial to fairness and stability. Furthermore, we elaborate a novel and general algorithm called Balanced Surrogate, which iteratively reduces the “gap” to mitigate unfairness. Finally, we provide empirical evidence showing that our methods consistently improve fairness and stability while maintaining accuracy comparable to the baselines in three real-world datasets.

Current image watermarking methods are vulnerable to advanced image editing techniques enabled by large-scale text-to-image models. These models can distort embedded watermarks during editing, posing significant challenges to copyright protection. In this work, we introduce W-Bench, the first comprehensive benchmark designed to evaluate the robustness of watermarking methods against a wide range of image editing techniques, including image regeneration, global editing, local editing, and image-to-video generation. Through extensive evaluations of eleven representative watermarking methods against prevalent editing techniques, we demonstrate that most methods fail to detect watermarks after such edits. To address this limitation, we propose VINE, a watermarking method that significantly enhances robustness against various image editing techniques while maintaining high image quality. Our approach involves two key innovations: (1) we analyze the frequency characteristics of image editing and identify that blurring distortions exhibit similar frequency properties, which allows us to use them as surrogate attacks during training to bolster watermark robustness; (2) we leverage a large-scale pretrained diffusion model SDXL-Turbo, adapting it for the watermarking task to achieve more imperceptible and robust watermark embedding. Experimental results show that our method achieves outstanding watermarking performance under various image editing techniques, outperforming existing methods in both image quality and robustness. Code is available at https://github.com/Shilin-LU/VINE

Data heterogeneity and backdoor attacks rank among the most significant challenges facing federated learning (FL). For data heterogeneity, personalized federated learning (PFL) enables each client to maintain a private personalized model to cater to client-specific knowledge. Meanwhile, vanilla FL has proven vulnerable to backdoor attacks. However, recent advancements in PFL community have demonstrated a potential immunity against such attacks. This paper explores this intersection further, revealing that existing federated backdoor attacks fail in PFL because backdoors about manually designed triggers struggle to survive in personalized models. To tackle this, we degisn Bad-PFL, which employs features from natural data as our trigger. As long as the model is trained on natural data, it inevitably embeds the backdoor associated with our trigger, ensuring its longevity in personalized models. Moreover, our trigger undergoes mutual reinforcement training with the model, further solidifying the backdoor's durability and enhancing attack effectiveness. The large-scale experiments across three benchmark datasets demonstrate the superior performance of Bad-PFL against various PFL methods, even when equipped with state-of-the-art defense mechanisms.

Statistical watermarking techniques are well-established for sequentially decoded language models (LMs). However, these techniques cannot be directly applied to order-agnostic LMs, as the tokens in order-agnostic LMs are not generated sequentially. In this work, we introduce PATTERN-MARK, a pattern-based watermarking framework specifically designed for order-agnostic LMs. We develop aMarkov-chain-based watermark generator that produces watermark key sequences with high-frequency key patterns. Correspondingly, we propose a statistical pattern-based detection algorithm that recovers the key sequence during detection and conducts statistical tests based on the count of high-frequency patterns. Our extensive evaluations on order-agnostic LMs, such as ProteinMPNN and CMLM, demonstrate PATTERN-MARK’s enhanced detection efficiency, generation quality, and robustness, positioning it as a superior watermarking technique for order-agnostic LMs.

Handling implicit language is essential for natural language processing systems to achieve precise text understanding and facilitate natural interactions with users. Despite its importance, the absence of a metric for accurately measuring the implicitness of language significantly constrains the depth of analysis possible in evaluating models' comprehension capabilities. This paper addresses this gap by developing a scalar metric that quantifies the implicitness level of language without relying on external references. Drawing on principles from traditional linguistics, we define "implicitness" as the divergence between semantic meaning and pragmatic interpretation. To operationalize this definition, we introduce ImpScore, a reference-free metric formulated through an interpretable regression model. This model is trained using pairwise contrastive learning on a specially curated dataset consisting of (implicit sentence, explicit sentence) pairs. We validate ImpScore through a user study that compares its assessments with human evaluations on out-of-distribution data, demonstrating its accuracy and strong correlation with human judgments. Additionally, we apply ImpScore to hate speech detection datasets, illustrating its utility and highlighting significant limitations in current large language models' ability to understand highly implicit content. Our metric is publicly available at https://github.com/audreycs/ImpScore.

Vision Language Models (VLMs) have become essential backbones for multi-modal intelligence, yet significant safety challenges limit their real-world application. While textual inputs can often be effectively safeguarded, adversarial visual inputs can often easily bypass VLM defense mechanisms. Existing defense methods are either resource-intensive, requiring substantial data and compute, or fail to simultaneously ensure safety and usefulness in responses. To address these limitations, we propose a novel two-phase inference-time alignment framework, **E**valuating **T**hen **A**ligning (ETA): i) Evaluating input visual contents and output responses to establish a robust safety awareness in multimodal settings, and ii) Aligning unsafe behaviors at both shallow and deep levels by conditioning the VLMs' generative distribution with an interference prefix and performing sentence-level best-of-$N$ to search the most harmless and helpful generation paths. Extensive experiments show that ETA outperforms baseline methods in terms of harmlessness, helpfulness, and efficiency, reducing the unsafe rate by 87.5\% in cross-modality attacks and achieving 96.6\% win-ties in GPT-4 helpfulness evaluation.

Training a language model to be both helpful and harmless requires careful calibration of refusal behaviours: Models should refuse to follow malicious instructions or give harmful advice (e.g."how do I kill someone?"), but they should not refuse safe requests, even if they superficially resemble unsafe ones (e.g. "how do I kill a Python process?"). Avoiding such false refusal, as prior work has shown, is challenging even for highly-capable language models. In this paper, we propose a simple and surgical method for mitigating false refusal in language models via single vector ablation. For a given model, we extract a false refusal vector and show that ablating this vector reduces false refusal rate while preserving the model's safety and general capabilities. We also show that our approach can be used for fine-grained calibration of model safety. Our approach is training-free and model-agnostic, making it useful for mitigating the problem of false refusal in current and future language models.

Advanced large language models (LLMs) can generate text almost indistinguishable from human-written text, highlighting the importance of LLM-generated text detection. However, current zero-shot techniques face challenges as white-box methods are restricted to use weaker open-source LLMs, and black-box methods are limited by partial observation from stronger proprietary LLMs. It seems impossible to enable white-box methods to use proprietary models because API-level access to the models neither provides full predictive distributions nor inner embeddings. To traverse the divide, we propose Glimpse, a probability distribution estimation approach, predicting the full distributions from partial observations. Despite the simplicity of Glimpse, we successfully extend white-box methods like Entropy, Rank, Log-Rank, and Fast-DetectGPT to latest proprietary models. Experiments show that Glimpse with Fast-DetectGPT and GPT-3.5 achieves an average AUROC of about 0.95 in five latest source models, improving the score by 51\% relative to the remaining space of the open source baseline. It demonstrates that the latest LLMs can effectively detect their own outputs, suggesting that advanced LLMs may be the best shield against themselves. We release our code and data at https://github.com/baoguangsheng/glimpse.

Currently many benchmarks have been proposed to evaluate the perception ability of the Large Vision-Language Models (LVLMs).However, most benchmarks conduct questions by selecting images from existing datasets, resulting in the potential data leakage. Besides, these benchmarks merely focus on evaluating LVLMs on the realistic style images and clean scenarios, leaving the multi-stylized images and noisy scenarios unexplored. In response to these challenges, we propose a dynamic and scalable benchmark named Dysca for evaluating LVLMs by leveraging synthesis images. Specifically, we leverage Stable Diffusion and design a rule-based method to dynamically generate novel images, questions and the corresponding answers. We consider 51 kinds of image styles and evaluate the perception capability in 20 subtasks. Moreover, we conduct evaluations under 4 scenarios (i.e., Clean, Corruption, Print Attacking and Adversarial Attacking) and 3 question types (i.e., Multi-choices, True-or-false and Free-form). Thanks to the generative paradigm, Dysca serves as a scalable benchmark for easily adding new subtasks and scenarios. A total of 24 advanced open-source LVLMs and 2 close-source LVLMs are evaluated on Dysca, revealing the drawbacks of current LVLMs. The benchmark is released in anonymous github page \url{https://github.com/Benchmark-Dysca/Dysca}.

Improving social welfare is a complex challenge requiring policymakers to optimize objectives across multiple time horizons. Evaluating the impact of such policies presents a fundamental challenge, as those that appear suboptimal in the short run may yield significant long-term benefits. We tackle this challenge by analyzing the long-term dynamics of two prominent policy frameworks: Rawlsian policies, which prioritize those with the greatest need, and utilitarian policies, which maximize immediate welfare gains. Conventional wisdom suggests these policies are at odds, as Rawlsian policies are assumed to come at the cost of reducing the average social welfare, which their utilitarian counterparts directly optimize. We challenge this assumption by analyzing these policies in a sequential decision-making framework where individuals' welfare levels stochastically decay over time, and policymakers can intervene to prevent this decay. Under reasonable assumptions, we prove that interventions following Rawlsian policies can outperform utilitarian policies in the long run, even when the latter dominate in the short run. We characterize the exact conditions under which Rawlsian policies can outperform utilitarian policies. We further illustrate our theoretical findings using simulations, which highlight the risks of evaluating policies based solely on their short-term effects. Our results underscore the necessity of considering long-term horizons in designing and evaluating welfare policies; the true efficacy of even well-established policies may only emerge over time.

Aligning with personalized preferences, which vary significantly across cultural, educational, and political differences, poses a significant challenge due to the computational costs and data demands of traditional alignment methods. In response, this paper presents Personalized Alignment at Decoding-time (PAD), a novel framework designed to align LLM outputs with diverse personalized preferences during the inference phase, eliminating the need for additional training. By introducing a unique personalized reward modeling strategy, this framework decouples the text generation process from personalized preferences, facilitating the generation of generalizable token-level personalized rewards. The PAD algorithm leverages these rewards to guide the decoding process, dynamically tailoring the base model’s predictions to personalized preferences. Extensive experimental results demonstrate that PAD not only outperforms existing training-based alignment methods in terms of aligning with diverse preferences but also shows significant generalizability to preferences unseen during training and scalability across different base models. This work advances the capability of LLMs to meet user needs in real-time applications, presenting a substantial step forward in personalized LLM alignment.

Conformal prediction is a statistically rigorous method for quantifying uncertainty in models by having them output sets of predictions, with larger sets indicating more uncertainty. However, prediction sets are not inherently actionable; many applications require a single output to act on, not several. To overcome this limitation, prediction sets can be provided to a human who then makes an informed decision. In any such system it is crucial to ensure the fairness of outcomes across protected groups, and researchers have proposed that Equalized Coverage be used as the standard for fairness. By conducting experiments with human participants, we demonstrate that providing prediction sets can lead to disparate impact in decisions. Disquietingly, we find that providing sets that satisfy Equalized Coverage actually increases disparate impact compared to marginal coverage. Instead of equalizing coverage, we propose to equalize set sizes across groups which empirically leads to lower disparate impact.

Language model (LM) post-training relies on two stages of human supervision: task demonstrations for supervised finetuning (SFT), followed by preference comparisons for reinforcement learning from human feedback (RLHF). As LMs become more capable, the tasks they are given become harder to supervise. Will post-training remain effective under unreliable supervision? To test this, we simulate unreliable demonstrations and comparison feedback using small LMs and time-constrained humans. We find that in the presence of unreliable supervision, SFT still retains some effectiveness, but DPO (a common RLHF algorithm) fails to improve the model beyond SFT. To address this, we propose iterative label refinement (ILR) as an alternative to RLHF. ILR improves the SFT data by using comparison feedback to decide whether human demonstrations should be replaced by model-generated alternatives, then retrains the model via SFT on the updated data. SFT+ILR outperforms SFT+DPO on several tasks with unreliable supervision (math, coding, and safe instruction-following). Our findings suggest that as LMs are used for complex tasks where human supervision is unreliable, RLHF may no longer be the best use of human comparison feedback; instead, it is better to direct feedback towards improving the training data rather than continually training the model. Our code and data are available at https://github.com/helloelwin/iterative-label-refinement.

Text watermarking for Large Language Models (LLMs) has made significant progress in detecting LLM outputs and preventing misuse. Current watermarking techniques offer high detectability, minimal impact on text quality, and robustness to text editing. However, current researches lack investigation into the imperceptibility of watermarking techniques in LLM services. This is crucial as LLM providers may not want to disclose the presence of watermarks in real-world scenarios, as it could reduce user willingness to use the service and make watermarks more vulnerable to attacks. This work is the first to investigate the imperceptibility of watermarked LLMs. We design an identification algorithm called Water-Probe that detects watermarks through well-designed prompts to the LLM. Our key motivation is that current watermarked LLMs expose consistent biases under the same watermark key, resulting in similar differences across prompts under different watermark keys. Experiments show that almost all mainstream watermarking algorithms are easily identified with our well-designed prompts, while Water-Probe demonstrates a minimal false positive rate for non-watermarked LLMs. Finally, we propose that the key to enhancing the imperceptibility of watermarked LLMs is to increase the randomness of watermark key selection. Based on this, we introduce the Water-Bag strategy, which significantly improves watermark imperceptibility by merging multiple watermark keys.

Speech language models (SpeechLMs) accept speech input and produce speech output, allowing for more natural human-computer interaction compared to text-based large language models (LLMs).Traditional approaches for developing SpeechLMs are constrained by the limited availability of unsupervised speech data and parallel speech-text data, which are significantly less abundant compared to text pre-training data, thereby limiting their scalability as LLMs.We propose a novel approach to scaling speech-text pre-training by leveraging large-scale synthetic interleaved data derived from text corpora, eliminating the need for parallel speech-text datasets.Our method efficiently constructs speech-text interleaved data by sampling text spans from existing text corpora and synthesizing corresponding speech spans using a text-to-token model, bypassing the need to generate actual speech.We also employ a supervised speech tokenizer derived from an automatic speech recognition (ASR) model by incorporating a vector-quantized bottleneck into the encoder. This supervised training approach results in discrete speech tokens with strong semantic preservation even at lower sampling rates (e.g. 12.5Hz), while still maintaining speech reconstruction quality.Starting from a pre-trained language model and scaling our pre-training to 1 trillion tokens (with 600B synthetic interleaved speech-text data), we achieve state-of-the-art performance in both speech language modeling and spoken question answering, improving performance on spoken questions tasks from the previous SOTA of 13\% (Moshi) to 31\%.We further demonstrate that by fine-tuning the pre-trained model with speech dialogue data, we can develop an end-to-end spoken chatbot that achieves competitive performance comparable to existing baselines in both conversational abilities and speech quality, even operating exclusively in the speech domain.

Even for better-studied sign languages like American Sign Language (ASL), data is the bottleneck for machine learning research. The situation is worse yet for the many other sign languages used by Deaf/Hard of Hearing communities around the world. In this paper, we present YouTube-SL-25, a large-scale, open-domain multilingual corpus of sign language videos with seemingly well-aligned captions drawn from YouTube. With >3000 hours of videos across >25 sign languages, YouTube-SL-25 is a) >3x the size of YouTube-ASL, b) the largest parallel sign language dataset to date, and c) the first or largest parallel dataset for many of its component languages. We provide baselines for sign-to-text tasks using a unified multilingual multitask model based on T5 and report scores on benchmarks across 4 sign languages. The results demonstrate that multilingual transfer benefits both higher- and lower-resource sign languages within YouTube-SL-25.

As the size of large language models continue to scale, so does the computational resources required to run them. Spiking Neural Networks (SNNs) have emerged as an energy-efficient approach to deep learning that leverage sparse and event-driven activations to reduce the computational overhead associated with model inference. While they have become competitive with non-spiking models on many computer vision tasks, SNNs have proven to be more challenging to train. As a result, their performance lags behind modern deep learning, and until now, SNNs have yet to succeed at language generation on large-scale datasets. In this paper, inspired by the Receptance Weighted Key Value (RWKV) language model, we successfully implement `SpikeGPT', a generative language model with binary, event-driven spiking activation units. We train the proposed model on two model variants: 46M and 216M parameters. To the best of our knowledge, SpikeGPT is the largest backpropagation-trained SNN model when released, rendering it suitable for both the generation and comprehension of natural language. We achieve this by modifying the transformer block to replace multi-head self-attention to reduce quadratic computational complexity $\mathcal{O}(T^2)$ to linear complexity $\mathcal{O}(T)$ with increasing sequence length. Input tokens are instead streamed in sequentially to our attention mechanism (as with typical SNNs). Our experiments show that SpikeGPT remains competitive with non-spiking models on tested benchmarks, while maintaining 32.2$\times$ fewer operations when processed on neuromorphic hardware that can leverage sparse, event-driven activations. Our code implementation is available at https://github.com/ridgerchu/SpikeGPT.

Our field has a secret: nobody fully trusts audio evaluation measures. As neural audio generation nears perceptual fidelity, these measures fail to detect subtle differences that human listeners readily identify, often contradicting each other when comparing state-of-the-art models. The gap between human perception and automatic measures means we have increasingly sophisticated models while losing our ability to understand their flaws.

Motivated by reducing the computational and storage costs of LLMs, model compression and KV cache compression have attracted much attention of researchers. However, Current methodologies predominantly emphasize maintaining the performance of compressed LLMs, as measured by perplexity or simple accuracy, on tasks involving common sense knowledge question answering and basic arithmetic reasoning. In this blog, we present a brief review of the recent advancements of LLM related to retrieval augmented generation, multi-step reasoning, external tools and computational expressivity, all of which substantially enhance LLM performance. Then, we propose a lottery LLM hypothesis suggesting that for a given LLM and task, there exists a smaller lottery LLM capable of producing the same performance with the original LLM with the assistances of multi-step reasoning and external tools. Based on the review of current progresses of LLMs, we discuss and summarize the essential capabilities that the lottery LLM and KV cache compression must possess, which are currently overlooked in existing methods.

Positional encoding has become an essential element in transformer models, addressing their fundamental property of permutation invariance and allowing them to understand sequential relationships within data. This blog post examines positional encoding techniques, emphasizing their vital importance in traditional transformers and their use with 2D data in Vision Transformers (ViT). We explore two contemporary methods—ALiBi (Attention with Linear Biases) and RoPE (Rotary Position Embedding)—analyzing their unique approaches to tackling the challenge of sequence length extrapolation during inference, a significant issue for transformers. Additionally, we compare these methods' fundamental similarities and differences, assessing their impact on transformer performance across various fields. We also look into how interpolation strategies have been utilized to enhance the extrapolation capabilities of these methods; we conclude this blog with an empirical comparison of ALiBi and RoPE in Vision Transformers. To the best of our knowledge, this represents the first direct comparison of these positional encoding methods with those used in standard Vision Transformers.

Diffusion Probabilistic Models (DPMs) have achieved significant success in generative tasks. However, their training and sampling processes suffer from the issue of distribution mismatch. During the denoising process, the input data distributions differ between the training and inference stages, potentially leading to inaccurate data generation. To obviate this, we analyze the training objective of DPMs and theoretically demonstrate that this mismatch can be alleviated through Distributionally Robust Optimization (DRO), which is equivalent to performing robustness-driven Adversarial Training (AT) on DPMs. Furthermore, for the recently proposed Consistency Model (CM), which distills the inference process of the DPM, we prove that its training objective also encounters the mismatch issue. Fortunately, this issue can be mitigated by AT as well. Based on these insights, we propose to conduct efficient AT on both DPM and CM. Finally, extensive empirical studies validate the effectiveness of AT in diffusion-based models. The code is available at https://github.com/kugwzk/AT_Diff.

Gaussian Process Factor Analysis (GPFA) is a powerful latent variable model for extracting low-dimensional manifolds underlying population neural activities. However, one limitation of standard GPFA models is that the number of latent factors needs to be pre-specified or selected through heuristic-based processes, and that all factors contribute at all times. We propose the infinite GPFA model, a fully Bayesian non-parametric extension of the classical GPFA by incorporating an Indian Buffet Process (IBP) prior over the factor loading process, such that it is possible to infer a potentially infinite set of latent factors, and the identity of those factors that contribute to neural firings in a compositional manner at \textit{each} time point. Learning and inference in the infinite GPFA model is performed through variational expectation-maximisation, and we additionally propose scalable extensions based on sparse variational Gaussian Process methods. We empirically demonstrate that the infinite GPFA model correctly infers dynamically changing activations of latent factors on a synthetic dataset. By fitting the infinite GPFA model to population activities of hippocampal place cells during spatial tasks with alternating random foraging and spatial memory phases, we identify novel non-trivial and behaviourally meaningful dynamics in the neural encoding process.

Sample-efficient online reinforcement learning often uses replay buffers to store experience for reuse when updating the value function. However, uniform replay is inefficient, since certain classes of transitions can be more relevant to learning. While prioritization of more useful samples is helpful, this strategy can also lead to overfitting, as useful samples are likely to be more rare. In this work, we instead propose a prioritized, parametric version of an agent's memory, using generative models to capture online experience. This paradigm enables (1) densification of past experience, with new generations that benefit from the generative model's generalization capacity and (2) guidance via a family of ``relevance functions'' that push these generations towards more useful parts of an agent's acquired history. We show this recipe can be instantiated using conditional diffusion models and simple relevance functions such as curiosity- or value-based metrics. Our approach consistently improves performance and sample efficiency in both state- and pixel-based domains. We expose the mechanisms underlying these gains, showing how guidance promotes diversity in our generated transitions and reduces overfitting. We also showcase how our approach can train policies with even higher update-to-data ratios than before, opening up avenues to better scale online RL agents.

The probabilistic forecasting of time series is a well-recognized challenge, particularly in disentangling correlations among interacting time series and addressing the complexities of distribution modeling. By treating time series as temporal dynamics, we introduce KooNPro, a novel probabilistic time series forecasting model that combines variance-aware deep Koopman model with Neural Process. KooNPro introduces a variance-aware continuous spectrum using Gaussian distributions to capture complex temporal dynamics with improved stability. It further integrates the Neural Process to capture fine dynamics, enabling enhanced dynamics capture and prediction. Extensive experiments on nine real-world datasets demonstrate that KooNPro consistently outperforms state-of-the-art baselines. Ablation studies highlight the importance of the Neural Process component and explore the impact of key hyperparameters. Overall, KooNPro presents a promising novel approach for probabilistic time series forecasting.

In this paper, we present the first structural binarization method for LLM compression to less than 1-bit precision. Although LLMs have achieved remarkable performance, their memory-bound nature during the inference stage hinders the adoption of resource-constrained devices. Reducing weights to 1-bit precision through binarization substantially enhances computational efficiency. We observe that randomly flipping some weights in binarized LLMs does not significantly degrade the model's performance, suggesting the potential for further compression. To exploit this, our STBLLM employs an N:M sparsity technique to achieve structural binarization of the weights. Specifically, we introduce a novel Standardized Importance (SI) metric, which considers weight magnitude and input feature norm to more accurately assess weight significance. Then, we propose a layer-wise approach, allowing different layers of the LLM to be sparsified with varying N:M ratios, thereby balancing compression and accuracy. Furthermore, we implement a fine-grained grouping strategy for less important weights, applying distinct quantization schemes to sparse, intermediate, and dense regions. Finally, we design a specialized CUDA kernel to support structural binarization. We conduct extensive experiments on LLaMA, OPT, and Mistral family. STBLLM achieves a perplexity of 11.07 at 0.55 bits per weight, outperforming the BiLLM by 3×. The results demonstrate that our approach performs better than other compressed binarization LLM methods while significantly reducing memory requirements. Code is released at https://github.com/pprp/STBLLM.

Through alignment with human preferences, Large Language Models (LLMs) have advanced significantly in generating honest, harmless, and helpful responses. However, collecting high-quality preference data is a resource-intensive and creativity-demanding process, especially for the continual improvement of LLMs. We introduce SynPO, a self-boosting paradigm that leverages synthetic preference data for model alignment. SynPO employs an iterative mechanism wherein a self-prompt generator creates diverse prompts, and a response improver refines model responses progressively. This approach trains LLMs to autonomously learn the generative rewards for their own outputs and eliminates the need for large-scale annotation of prompts and human preferences. After four SynPO iterations, Llama3-8B and Mistral-7B show significant enhancements in instruction-following abilities, achieving over 22.1% win rate improvements on AlpacaEval 2.0 and ArenaHard. Simultaneously, SynPO improves the general performance of LLMs on various tasks, validated by a 3.2 to 5.0 average score increase on the well-recognized Open LLM leaderboard.

The rapid advancement of large language models (LLMs) has paved the way for the development of highly capable autonomous agents. However, existing multi-agent frameworks often struggle with integrating diverse capable third-party agents due to reliance on agents defined within their own ecosystems. They also face challenges in simulating distributed environments, as most frameworks are limited to single-device setups. Furthermore, these frameworks often rely on hard-coded communication pipelines, limiting their adaptability to dynamic task requirements. Inspired by the concept of the Internet, we propose the Internet of Agents (IoA), a novel framework that addresses these limitations by providing a flexible and scalable platform for LLM-based multi-agent collaboration. IoA introduces an agent integration protocol, an instant-messaging-like architecture design, and dynamic mechanisms for agent teaming and conversation flow control. Through extensive experiments on general assistant tasks, embodied AI tasks, and retrieval-augmented generation benchmarks, we demonstrate that IoA consistently outperforms state-of-the-art baselines, showcasing its ability to facilitate effective collaboration among heterogeneous agents. IoA represents a step towards linking diverse agents in an Internet-like environment, where agents can seamlessly collaborate to achieve greater intelligence and capabilities. We will release our code to facilitate further research.

Recent privacy research on large language models (LLMs) has shown that they achieve near-human-level performance at inferring personal data from online texts. With ever-increasing model capabilities, existing text anonymization methods are currently lacking behind regulatory requirements and adversarial threats. In this work, we take two steps to bridge this gap: First, we present a new setting for evaluating anonymization in the face of adversarial LLM inferences, allowing for a natural measurement of anonymization performance while remedying some of the shortcomings of previous metrics. Then, within this setting, we develop a novel LLM-based adversarial anonymization framework leveraging the strong inferential capabilities of LLMs to inform our anonymization procedure. We conduct a comprehensive experimental evaluation of adversarial anonymization across 13 LLMs on real-world and synthetic online texts, comparing it against multiple baselines and industry-grade anonymizers. Our evaluation shows that adversarial anonymization outperforms current commercial anonymizers both in terms of the resulting utility and privacy. We support our findings with a human study (n=50) highlighting a strong and consistent human preference for LLM-anonymized texts.

Spiking Neural Networks (SNNs), models inspired by neural mechanisms in the brain, allow for energy-efficient implementation on neuromorphic hardware. However, SNNs trained with current direct training approaches are constrained to a specific time step. This "temporal inflexibility" 1) hinders SNNs' deployment on time-step-free fully event-driven chips and 2) prevents energy-performance balance based on dynamic inference time steps. In this study, we first explore the feasibility of training SNNs that generalize across different time steps. We then introduce Mixed Time-step Training (MTT), a novel method that improves the temporal flexibility of SNNs, making SNNs adaptive to diverse temporal structures. During each iteration of MTT, random time steps are assigned to different SNN stages, with spikes transmitted between stages via communication modules. After training, the weights are deployed and evaluated on both time-stepped and fully event-driven platforms. Experimental results show that models trained by MTT gain remarkable temporal flexibility, friendliness for both event-driven and clock-driven deployment (nearly lossless on N-MNIST and 10.1\% higher than standard methods on CIFAR10-DVS), enhanced network generalization, and near SOTA performance. To the best of our knowledge, this is the first work to report the results of large-scale SNN deployment on fully event-driven scenarios.

Large Language Models (LLMs) have become an indispensable part of natural language processing tasks. However, autoregressive sampling has become an efficiency bottleneck. Multi-Draft Speculative Decoding (MDSD) is a recent approach where, when generating each token, a small draft model generates multiple drafts, and the target LLM verifies them in parallel, ensuring that the final output conforms to the target model distribution. The two main design choices in MDSD are the draft sampling method and the verification algorithm. For a fixed draft sampling method, the optimal acceptance rate is a solution to an optimal transport problem, but the complexity of this problem makes it difficult to solve for the optimal acceptance rate and measure the gap between existing verification algorithms and the theoretical upper bound. This paper discusses the dual of the optimal transport problem, providing a way to efficiently compute the optimal acceptance rate. For the first time, we measure the theoretical upper bound of MDSD efficiency for vocabulary sizes in the thousands and quantify the gap between existing verification algorithms and this bound. We also compare different draft sampling methods based on their optimal acceptance rates. Our results show that the draft sampling method strongly influences the optimal acceptance rate, with sampling without replacement outperforming sampling with replacement. Additionally, existing verification algorithms do not reach the theoretical upper bound for both without replacement and with replacement sampling. Our findings suggest that carefully designed draft sampling methods can potentially improve the optimal acceptance rate and enable the development of verification algorithms that closely match the theoretical upper bound.

The prompt-based approach has demonstrated its success for continual learning problems. However, it still suffers from catastrophic forgetting due to inter-task vector similarity and unfitted new components of previously learned tasks. On the other hand, the language-guided approach falls short of its full potential due to minimum utilized knowledge and participation in the prompt tuning process. To correct this problem, we propose a novel prompt-based structure and algorithm that incorporate 4 key concepts (1) language as input for prompt generation (2) task-wise generators (3) limiting matching descriptors search space via soft task-id prediction (4) generated prompt as auxiliary data. Our experimental analysis shows the superiority of our method to existing SOTAs in CIFAR100, ImageNet-R, and CUB datasets with significant margins i.e. up to 30% final average accuracy, 24% cumulative average accuracy, 8% final forgetting measure, and 7% cumulative forgetting measure. Our historical analysis confirms our method successfully maintains the stability-plasticity trade-off in every task. Our robustness analysis shows the proposed method consistently achieves high performances in various prompt lengths, layer depths, and number of generators per task compared to the SOTAs. We provide a comprehensive theoretical analysis, and complete numerical results in appendix sections. The method code is available in https://github.com/anwarmaxsum/LEAPGEN for further study.

Unsupervised reinforcement learning (RL) aims at pre-training models that can solve a wide range of downstream tasks in complex environments. Despite recent advancements, existing approaches suffer from several limitations: they may require running an RL process on each task to achieve a satisfactory performance, they may need access to datasets with good coverage or well-curated task-specific samples, or they may pre-train policies with unsupervised losses that are poorly correlated with the downstream tasks of interest. In this paper, we introduce FB-CPR, which regularizes unsupervised zero-shot RL based on the forward-backward (FB) method towards imitating trajectories from unlabeled behaviors. The resulting models learn useful policies imitating the behaviors in the dataset, while retaining zero-shot generalization capabilities. We demonstrate the effectiveness of FB-CPR in a challenging humanoid control problem. Training FB-CPR online with observation-only motion capture datasets, we obtain the first humanoid behavioral foundation model that can be prompted to solve a variety of whole-body tasks, including motion tracking, goal reaching, and reward optimization. The resulting model is capable of expressing human-like behaviors and it achieves competitive performance with task-specific methods while outperforming state-of-the-art unsupervised RL and model-based baselines.

In this paper, we use the Fire Dynamics Simulator (FDS) combined with the {\fontfamily{lmtt}\selectfont \textit{supercomputer}} support to create a \textbf{C}ombustion \textbf{K}inetics (CK) dataset for machine learning and scientific research. This dataset captures the development of fires in industrial parks with high-precision Computational Fluid Dynamics (CFD) simulations. It includes various physical fields such as temperature and pressure, and covers multiple environmental combinations for exploring \underline{multi-physics} field coupling phenomena. Additionally, we evaluate several advanced machine learning architectures across our {\fontfamily{lmtt}\selectfont {Open-CK}} benchmark using a substantial computational setup of 64 NVIDIA A100 GPUs: \ding{182} vision backbone; \ding{183} spatio-temporal predictive models; \ding{184} operator learning frameworks. These architectures uniquely excel at handling complex physical field data. We also introduce three benchmarks to demonstrate their potential in enhancing the exploration of downstream tasks: (a) capturing continuous changes in combustion kinetics; (b) a neural partial differential equation solver for learning temperature fields and turbulence; (c) reconstruction of sparse physical observations. The Open-CK dataset and benchmarks aim to advance research in combustion kinetics driven by machine learning, providing a reliable baseline for developing and comparing cutting-edge technologies and models. We hope to further promote the application of deep learning in earth sciences. Our project is available at \url{https://github.com/whscience/Open-CK}.

Egocentric video-language pretraining is a crucial step in advancing the understanding of hand-object interactions in first-person scenarios. Despite successes on existing testbeds, we find that current EgoVLMs can be easily misled by simple modifications, such as changing the verbs or nouns in interaction descriptions, with models struggling to distinguish between these changes. This raises the question: "Do EgoVLMs truly understand hand-object interactions?'' To address this question, we introduce a benchmark called $\textbf{EgoHOIBench}$, revealing the performance limitation of current egocentric models when confronted with such challenges. We attribute this performance gap to insufficient fine-grained supervision and the greater difficulty EgoVLMs experience in recognizing verbs compared to nouns. To tackle these issues, we propose a novel asymmetric contrastive objective named $\textbf{EgoNCE++}$. For the video-to-text objective, we enhance text supervision by generating negative captions using large language models or leveraging pretrained vocabulary for HOI-related word substitutions. For the text-to-video objective, we focus on preserving an object-centric feature space that clusters video representations based on shared nouns. Extensive experiments demonstrate that EgoNCE++ significantly enhances EgoHOI understanding, leading to improved performance across various EgoVLMs in tasks such as multi-instance retrieval, action recognition, and temporal understanding. Our code is available at https://github.com/xuboshen/EgoNCEpp.

Conditional Neural Fields (CNFs) are increasingly being leveraged as continuous signal representations, by associating each data-sample with a latent variable that conditions a shared backbone Neural Field (NeF) to reconstruct the sample. However, existing CNF architectures face limitations when using this latent downstream in tasks requiring fine-grained geometric reasoning, such as classification and segmentation. We posit that this results from lack of explicit modelling of geometric information (e.g. locality in the signal or the orientation of a feature) in the latent space of CNFs. As such, we propose Equivariant Neural Fields (ENFs), a novel CNF architecture which uses a geometry-informed cross-attention to condition the NeF on a geometric variable—a latent point cloud of features—that enables an equivariant decoding from latent to field. We show that this approach induces a steerability property by which both field and latent are grounded in geometry and amenable to transformation laws: if the field transforms, the latent representation transforms accordingly—and vice versa. Crucially, this equivariance relation ensures that the latent is capable of (1) representing geometric patterns faitfhully, allowing for geometric reasoning in latent space, (2) weight-sharing over similar local patterns, allowing for efficient learning of datasets of fields. We validate these main properties in a range of tasks including classification, segmentation, forecasting, reconstruction and generative modelling, showing clear improvement over baselines with a geometry-free latent space.

The "pre-train, prompt-tuning'' paradigm has demonstrated impressive performance for tuning pre-trained heterogeneous graph neural networks (HGNNs) by mitigating the gap between pre-trained models and downstream tasks. However, most prompt-tuning-based works may face at least two limitations: (i) the model may be insufficient to fit the graph structures well as they are generally ignored in the prompt-tuning stage, increasing the training error to decrease the generalization ability; and (ii) the model may suffer from the limited labeled data during the prompt-tuning stage, leading to a large generalization gap between the training error and the test error to further affect the model generalization. To alleviate the above limitations, we first derive the generalization error bound for existing prompt-tuning-based methods, and then propose a unified framework that combines two new adapters with potential labeled data extension to improve the generalization of pre-trained HGNN models. Specifically, we design dual structure-aware adapters to adaptively fit task-related homogeneous and heterogeneous structural information. We further design a label-propagated contrastive loss and two self-supervised losses to optimize dual adapters and incorporate unlabeled nodes as potential labeled data. Theoretical analysis indicates that the proposed method achieves a lower generalization error bound than existing methods, thus obtaining superior generalization ability. Comprehensive experiments demonstrate the effectiveness and generalization of the proposed method on different downstream tasks.

Unsupervised constituency parsers organize phrases within a sentence into a tree-shaped syntactic constituent structure that reflects the organization of sentence semantics. However, the traditional objective of maximizing sentence log-likelihood (LL) does not explicitly account for the close relationship between the constituent structure and the semantics, resulting in a weak correlation between LL values and parsing accuracy.In this paper, we introduce a novel objective that trains parsers by maximizing SemInfo, the semantic information encoded in constituent structures.We introduce a bag-of-substrings model to represent the semantics and estimate the SemInfo value using the probability-weighted information metric.We apply the SemInfo maximization objective to training Probabilistic Context-Free Grammar (PCFG) parsers and develop a Tree Conditional Random Field (TreeCRF)-based model to facilitate the training. Experiments show that SemInfo correlates more strongly with parsing accuracy than LL, establishing SemInfo as a better unsupervised parsing objective.As a result, our algorithm significantly improves parsing accuracy by an average of 7.85 sentence-F1 scores across five PCFG variants and in four languages, achieving state-of-the-art level results in three of the four languages.

Advances in reinforcement learning (RL) have led to its successful application in complex tasks with continuous state and action spaces. Despite these advances in practice, most theoretical work pertains to finite state and action spaces. We propose building a theoretical understanding of continuous state and action spaces by employing a geometric lens to understand the locally attained set of states. The set of all parametrised policies learnt through a semi-gradient based approach induce a set of attainable states in RL. We show that training dynamics of a two layer neural policy induce a low dimensional manifold of attainable states embedded in the high-dimensional nominal state space trained using an actor-critic algorithm. We prove that, under certain conditions, the dimensionality of this manifold is of the order of the dimensionality of the action space. This is the first result of its kind, linking the geometry of the state space to the dimensionality of the action space. We empirically corroborate this upper bound for four MuJoCo environments and also demonstrate the results in a toy environment with varying dimensionality. We also show the applicability of this theoretical result by introducing a local manifold learning layer to the policy and value function networks to improve the performance in control environments with very high degrees of freedom by changing one layer of the neural network to learn sparse representations.

Tokenization — the practice of converting strings of characters from an alphabet into sequences of tokens over a vocabulary — is a critical step in the NLP pipeline. The use of token representations is widely credited with increased model performance but is also the source of many undesirable behaviors, such as spurious ambiguity or inconsistency. Despite its recognized importance as a standard representation method in NLP, the theoretical underpinnings of tokenization are not yet fully understood. In particular, the impact of tokenization on language model estimation has been investigated primarily through empirical means. The present paper contributes to addressing this theoretical gap by proposing a unified formal framework for representing and analyzing tokenizer models. Based on the category of stochastic maps, this framework enables us to establish general conditions for a principled use of tokenizers and, most importantly, the necessary and sufficient conditions for a tokenizer model to preserve the consistency of statistical estimators. In addition, we discuss statistical and computational concerns crucial for designing and implementing tokenizer models, such as inconsistency, ambiguity, finiteness, and sequentiality. The framework and results advanced in this paper contribute to building robust theoretical foundations for representations in neural language modeling that can inform future theoretical and empirical research.

Multivariate time series data play a pivotal role in a wide range of real-world applications, such as finance, healthcare, and meteorology, where accurate forecasting is critical for informed decision-making and proactive interventions. However, the presence of block missing data introduces significant challenges, often compromising the performance of predictive models. Traditional two-step approaches, which first impute missing values and then perform forecasting, are prone to error accumulation, particularly in complex multivariate settings characterized by high missing ratios and intricate dependency structures. In this work, we introduce S4M, an end-to-end time series forecasting framework that seamlessly integrates missing data handling into the Structured State Space Sequence (S4) model architecture. Unlike conventional methods that treat imputation as a separate preprocessing step, S4M leverages the latent space of S4 models to directly recognize and represent missing data patterns, thereby more effectively capturing the underlying temporal and multivariate dependencies. Our framework comprises two key components: the Adaptive Temporal Prototype Mapper (ATPM) and the Missing-Aware Dual Stream S4 (MDS-S4). The ATPM employs a prototype bank to derive robust and informative representations from historical data patterns, while the MDS-S4 processes these representations alongside missingness masks as dual input streams to enable accurate forecasting. Through extensive empirical evaluations on diverse real-world datasets, we demonstrate that S4M consistently achieves state-of-the-art performance. These results underscore the efficacy of our integrated approach in handling missing data, showcasing its robustness and superiority over traditional imputation-based methods. Our findings highlight the potential of S4M to advance reliable time series forecasting in practical applications, offering a promising direction for future research and deployment. Code is available at https://github.com/WINTERWEEL/S4M.git.

Second-order methods for convex optimization outperform first-order methods in terms of theoretical iteration convergence, achieving rates up to $O(k^{-5})$ for highly-smooth functions. However, their practical performance and applications are limited due to their multi-level structure and implementation complexity. In this paper, we present new results on high-order optimization methods, supported by their practical performance. First, we show that the basic high-order methods, such as the Cubic Regularized Newton Method, exhibit global superlinear convergence for $\mu$-strongly star-convex functions, a class that includes $\mu$-strongly convex functions and some non-convex functions. Theoretical convergence results are both inspired and supported by the practical performance of these methods. Secondly, we propose a practical version of the Nesterov Accelerated Tensor method, called NATA. It significantly outperforms the classical variant and other high-order acceleration techniques in practice. The convergence of NATA is also supported by theoretical results. Finally, we introduce an open-source computational library for high-order methods, called OPTAMI. This library includes various methods, acceleration techniques, and subproblem solvers, all implemented as PyTorch optimizers, thereby facilitating the practical application of high-order methods to a wide range of optimization problems. We hope this library will simplify research and practical comparison of methods beyond first-order.

Estimating the clique number in a graph is central to various applications, e.g., community detection, graph retrieval, etc. Existing estimators often rely on non-differentiable combinatorial components. Here, we propose a full differentiable estimator for clique number estimation, which can be trained from distant supervision of clique numbers, rather than demonstrating actual cliques.Our key insight is a formulation of the maximum clique problem (MCP) as a maximization of the size of fully dense square submatrix, within a suitably row-column-permuted adjacency matrix.We design a differentiable mechanism to search for permutations that lead to the discovery of such dense blocks.However, the optimal permutation is not unique, which leads to the learning of spurious permutations. To tackle this problem, we view the MCP problem as a sequence of subgraph matching tasks, each detecting progressively larger cliques in a nested manner. This allows effective navigation through suitable node permutations.These steps result in MxNet, an end-to-end differentiable model, which learns to predict clique number without explicit clique demonstrations, with the added benefit of interpretability. Experiments on eight datasets show the superior accuracy of our approach.

Recent studies have shown that the denoising process in (generative) diffusion models can induce meaningful (discriminative) representations inside the model, though the quality of these representations still lags behind those learned through recent self-supervised learning methods. We argue that one main bottleneck in training large-scale diffusion models for generation lies in effectively learning these representations. Moreover, training can be made easier by incorporating high-quality external visual representations, rather than relying solely on the diffusion models to learn them independently. We study this by introducing a straightforward regularization called REPresentation Alignment (REPA), which aligns the projections of noisy input hidden states in denoising networks with clean image representations obtained from external, pretrained visual encoders. The results are striking: our simple strategy yields significant improvements in both training efficiency and generation quality when applied to popular diffusion and flow-based transformers, such as DiTs and SiTs. For instance, our method can speed up SiT training by over 17.5$\times$, matching the performance (without classifier-free guidance) of a SiT-XL model trained for 7M steps in less than 400K steps. In terms of final generation quality, our approach achieves state-of-the-art results of FID=1.42 using classifier-free guidance with the guidance interval.

Efficient fine-tuning methods are critical to address the high computational and parameter complexity while adapting large pre-trained models to downstream tasks.Our study is inspired by prior research that represents each convolution filter as a linear combination of a small set of filter subspace elements, referred to as filter atoms. In this paper, we propose to fine-tune pre-trained models by adjusting only filter atoms, which are responsible for spatial-only convolution, while preserving spatially-invariant channel combination knowledge in atom coefficients.In this way, we bring a new filter subspace view for model tuning. Furthermore, each filter atom can be recursively decomposed as a combination of another set of atoms, which naturally expands the number of tunable parameters in the filter subspace.By only adapting filter atoms constructed by a small number of parameters, while maintaining the rest of model parameters constant, the proposed approach is highly parameter-efficient. It effectively preserves the capabilities of pre-trained models and prevents overfitting to downstream tasks. Extensive experiments show that such a simple scheme surpasses previous tuning baselines for both discriminate and generative tasks.

Machine learning (ML) techniques have shown great potential in generating high-quality solutions for integer linear programs (ILPs).However, existing methods typically rely on a *supervised learning* paradigm, leading to (1) *expensive training cost* due to repeated invocations of traditional solvers to generate training labels, and (2) *plausible yet infeasible solutions* due to the misalignment between the training objective (minimizing prediction loss) and the inference objective (generating high-quality solutions).To tackle this challenge, we propose **DiffILO** (**Diff**erentiable **I**nteger **L**inear Programming **O**ptimization), an *unsupervised learning paradigm for learning to solve ILPs*.Specifically, through a novel probabilistic modeling, DiffILO reformulates ILPs---discrete and constrained optimization problems---into continuous, differentiable (almost everywhere), and unconstrained optimization problems.This reformulation enables DiffILO to simultaneously solve ILPs and train the model via straightforward gradient descent, providing two major advantages.First, it significantly reduces the training cost, as the training process does not need the aid of traditional solvers at all.Second, it facilitates the generation of feasible and high-quality solutions, as the model *learns to solve ILPs* in an end-to-end manner, thus aligning the training and inference objectives.Experiments on commonly used ILP datasets demonstrate that DiffILO not only achieves an average training speedup of $13.2$ times compared to supervised methods, but also outperforms them by generating heuristic solutions with significantly higher feasibility ratios and much better solution qualities.

Agents powered by large language models have shown remarkable abilities in solving complex tasks. However, most agent systems remain reactive, limiting their effectiveness in scenarios requiring foresight and autonomous decision-making. In this paper, we tackle the challenge of developing proactive agents capable of anticipating and initiating tasks without explicit human instructions. We propose a novel data-driven approach for this problem. Firstly, we collect real-world human activities to generate proactive task predictions. These predictions are then labeled by human annotators as either accepted or rejected. The labeled data is used to train a reward model that simulates human judgment and serves as an automatic evaluator of the proactiveness of LLM agents. Building on this, we develop a comprehensive data generation pipeline to create a diverse dataset, ProactiveBench, containing 6,790 events. Finally, we demonstrate that fine-tuning models with the proposed ProactiveBench can significantly elicit the proactiveness of LLM agents. Experimental results show that our fine-tuned model achieves an F1-Score of 66.47% in proactively offering assistance, outperforming all open-source and close-source models. These results highlight the potential of our method in creating more proactive and effective agent systems, paving the way for future advancements in human-agent collaboration.

Out-of-Domain (OOD) generalization is the ability of a model trained on one or more domains to generalize to unseen domains. In the ImageNet era of computer vision, evaluation sets for measuring a model's OOD performance were designed to be strictly OOD with respect to style. However, the emergence of foundation models and expansive web-scale datasets has obfuscated this evaluation process, as datasets cover a broad range of domains and risk test domain contamination. In search of the forgotten domain generalization, we create large-scale datasets subsampled from LAION---LAION-Natural and LAION-Rendition---that are strictly OOD to corresponding ImageNet and DomainNet test sets in terms of style. Training CLIP models on these datasets reveals that a significant portion of their performance is explained by in-domain examples. This indicates that the OOD generalization challenges from the ImageNet era still prevail and that training on web-scale data merely creates the illusion of OOD generalization. Furthermore, through a systematic exploration of combining natural and rendition datasets in varying proportions, we identify optimal mixing ratios for model generalization across these domains. Our datasets and results re-enable meaningful assessment of OOD robustness at scale---a crucial prerequisite for improving model robustness.

While large language models (LLMs) have made strides in understanding tabular data, current tabular evaluation benchmarks, such as WikiTableQuestions and WikiSQL, are focus on single-table scenarios, which cannot necessarily reflect the complexity of real-world applications. To bridge this gap, we present a \textbf{M}ulti-table and Multi-hop Question Answering (MMQA) dataset to assess LLMs' understanding and reasoning capabilities in handling multi-table tasks. The MMQA dataset demands that models perform multiple inferences by drawing evidence from various tables, which are designed to be connected with each other and require models to identify and utilize relationships such as foreign and primary keys. Then, we introduce a comprehensive evaluation framework that tailors to assess LLMs' capabilities in several aspects including Multi-Table Retrieval, Text-to-SQL Generation, Multi-Table QA, Primary Key Selection, and Foreign Key Selection. Finally, we propose a novel multi-table retrieval method that achieves state-of-the-art (SOTA) performance on the MMQA dataset compared to several strong baselines. Our experiment results reveal that, compared with human performance, both open-source and commercial LLMs leave significant performance room for improvements in multi-table understanding and reasoning tasks. We believe that the MMQA benchmark will enhance and facilitate LLMs' multi-table capabilities in real-world scenarios.

We interpret the function of individual neurons in CLIP by automatically describing them using text. Analyzing the direct effects (i.e. the flow from a neuron through the residual stream to the output) or the indirect effects (overall contribution) fails to capture the neurons' function in CLIP. Therefore, we present the "second-order lens", analyzing the effect flowing from a neuron through the later attention heads, directly to the output. We find that these effects are highly selective: for each neuron, the effect is significant for <2% of the images. Moreover, each effect can be approximated by a single direction in the text-image space of CLIP. We describe neurons by decomposing these directions into sparse sets of text representations. The sets reveal polysemantic behavior - each neuron corresponds to multiple, often unrelated, concepts (e.g. ships and cars). Exploiting this neuron polysemy, we mass-produce "semantic" adversarial examples by generating images with concepts spuriously correlated to the incorrect class. Additionally, we use the second-order effects for zero-shot segmentation, outperforming previous methods. Our results indicate that a automated interpretation of neurons can be used for model deception and for introducing new model capabilities

Despite the fact that offline methods for Large Language Models (LLMs) alignment do not require a direct reward model, they remain susceptible to overoptimization. This issue arises when the trained model deviates excessively from the reference policy, leading to a decrease in sample quality. We propose a novel approach of offline alignment methods, called Trust Region (including variants TR-DPO, TR-IPO, TR-KTO), which dynamically updates the reference policy throughout the training process. Our results show that TR alignment methods effectively mitigate overoptimization, enabling models to maintain strong performance even when substantially deviating from the initial reference policy. We demonstrate the efficacy of these approaches not only through toy examples that exhibit reduced overoptimization, but also through direct, side-by-side comparisons in specific tasks such as helpful and harmless dialogue, as well as summarization, where they surpass conventional methods. Additionally, we report significant improvements in general-purpose assistant setups with the Llama3 model on the AlpacaEval 2 and Arena-Hard benchmarks, highlighting the advantages of Trust Region methods over classical approaches.

Vision-Language Models (VLMs) have demonstrated impressive performance across a versatile set of tasks. A key challenge in accelerating VLMs is storing and accessing the large Key-Value (KV) cache that encodes long visual contexts, such as images or videos. While existing KV cache compression methods are effective for Large Language Models (LLMs), directly migrating them to VLMs yields suboptimal accuracy and speedup. To bridge the gap, we propose VL-Cache, a novel KV cache compression recipe tailored for accelerating VLM inference. In this paper, we first investigate the unique sparsity pattern of VLM attention by distinguishing visual and text tokens in prefill and decoding phases. Based on these observations, we introduce a layer-adaptive sparsity-aware cache budget allocation method that effectively distributes the limited cache budget across different layers, further reducing KV cache size without compromising accuracy. Additionally, we develop a modality-aware token scoring policy to better evaluate the token importance. Empirical results on multiple benchmark datasets demonstrate that retaining only 10% of KV cache achieves accuracy comparable to that with full cache. In a speed benchmark, our method accelerates end-to-end latency of generating 100 tokens by up to 2.33x and speeds up decoding by up to 7.08x, while reducing the memory footprint of KV cache in GPU by 90%.

How to alleviate the hallucinations of Large Language Models (LLMs) has always been the fundamental goal pursued by the LLMs research community. Looking through numerous hallucination-related studies, a mainstream category of methods is to reduce hallucinations by optimizing the knowledge representation of LLMs to change their output. Considering that the core focus of these works is the knowledge acquired by models, and knowledge has long been a central theme in human societal progress, we believe that the process of models refining knowledge can greatly benefit from the way humans learn. In our work, by imitating the human learning process, we design an Adaptive Contrastive Learning strategy. Our method flexibly constructs different positive and negative samples for contrastive learning based on LLMs' actual mastery of knowledge. This strategy helps LLMs consolidate the correct knowledge they already possess, deepen their understanding of the correct knowledge they have encountered but not fully grasped, forget the incorrect knowledge they previously learned, and honestly acknowledge the knowledge they lack. Extensive experiments and detailed analyses on widely used datasets demonstrate the effectiveness and competitiveness of our method.

In pursuit of detecting unstinted objects that extend beyond predefined categories, prior arts of open-vocabulary object detection (OVD) typically resort to pretrained vision-language models (VLMs) for base-to-novel category generalization. However, to mitigate the misalignment between upstream image-text pretraining and downstream region-level perception, additional supervisions are indispensable, e.g., image-text pairs or pseudo annotations generated via self-training strategies. In this work, we propose CCKT-Det trained without any extra supervision. The proposed framework constructs a cyclic and dynamic knowledge transfer from language queries and visual region features extracted from VLMs, which forces the detector to closely align with the visual-semantic space of VLMs. Specifically, 1) we prefilter and inject semantic priors to guide the learning of queries, and 2) introduce a regional contrastive loss to improve the awareness of queries on novel objects. CCKT-Det can consistently improve performance as the scale of VLMs increases, all while requiring the detector at a moderate level of computation overhead. Comprehensive experimental results demonstrate that our method achieves performance gain of +2.9% and +10.2% AP_{50} over previous state-of-the-arts on the challenging COCO benchmark, both without and with a stronger teacher model.

Large Vision-Language Models (VLMs) exhibit significant potential in multimodal tasks but often struggle with hallucinations—responses that are plausible yet visually ungrounded. In this work, we investigate the layer-wise prediction tendencies of VLMs and conduct an in-depth analysis of their decoding mechanism. We observe that VLMs tend to ``overthink'' during the final stages of decoding, making significant prediction shifts in the last few layers often favoring incorrect results, which leads to a surge in hallucinative outputs. Leveraging this localized pattern, we propose a novel decoding strategy inspired by the momentum analogy used in gradient descent-based optimizers. Our method enforces decoding consistency across layers in an adaptive manner during forward passes—an under-explored approach in existing works. This strategy significantly improves the reliability and performance of VLMs in various multimodal tasks, while introducing only negligible efficiency overhead.

Understanding the quality of a performance evaluation metric is crucial for ensuring that model outputs align with human preferences. However, it remains unclear how well each metric captures the diverse aspects of these preferences, as metrics often excel in one particular area but not across all dimensions. To address this, it is essential to systematically calibrate metrics to specific aspects of human preference, catering to the unique characteristics of each aspect. We introduce MetaMetrics, a calibrated meta-metric designed to evaluate generation tasks across different modalities in a supervised manner. MetaMetrics optimizes the combination of existing metrics to enhance their alignment with human preferences. Our metric demonstrates flexibility and effectiveness in both language and vision downstream tasks, showing significant benefits across various multilingual and multi-domain scenarios. MetaMetrics aligns closely with human preferences and is highly extendable and easily integrable into any application. This makes MetaMetrics a powerful tool for improving the evaluation of generation tasks, ensuring that metrics are more representative of human judgment across diverse contexts.

In this paper, we systematically study quantum algorithms for finding an $\epsilon$-approximate second-order stationary point ($\epsilon$-SOSP) of a $d$-dimensional nonconvex function, a fundamental problem in nonconvex optimization, with noisy zeroth- or first-order oracles as inputs. We first prove that, up to noise of $O(\epsilon^{10}/d^5)$, perturbed accelerated gradient descent equipped with quantum gradient estimation takes $O(\log d/\epsilon^{1.75})$ quantum queries to find an $\epsilon$-SOSP. We then prove that standard perturbed gradient descent is robust to the noise of $O(\epsilon^6/d^4)$ and $O(\epsilon/d^{0.5+\zeta})$ for any $\zeta>0$ on the zeroth- and first-order oracles, respectively, which provides a quantum algorithm with poly-logarithmic query complexity. Furthermore, we propose a stochastic gradient descent algorithm using quantum mean estimation on the Gaussian smoothing of noisy oracles, which is robust to $O(\epsilon^{1.5}/d)$ and $O(\epsilon/\sqrt{d})$ noise on the zeroth- and first-order oracles, respectively. The quantum algorithm takes $O(d^{2.5}/\epsilon^{3.5})$ and $O(d^2/\epsilon^3)$ queries to the two oracles, giving a polynomial speedup over the classical counterparts. As a complement, we characterize the domains where quantum algorithms can find an $\epsilon$-SOSP with poly-logarithmic, polynomial, or exponential number of queries in $d$, or the problem is information-theoretically unsolvable even with an infinite number of queries. In addition, we prove an $\Omega(\epsilon^{-12/7})$ lower bound on $\epsilon$ for any randomized classical and quantum algorithm to find an $\epsilon$-SOSP using either noisy zeroth- or first-order oracles.

The long-context capability of the Large Language Models (LLM) has made significant breakthroughs, but \textit{the maximum supported context length in length extrapolation} remains a critical bottleneck limiting their practical applications. The constraint of context length in LLMs arises from the self-attention mechanism, which cannot effectively and efficiently capture the semantic relationships within infinitely long contexts via the limited pre-trained positional information and attention scope. In this work, we propose \textbf{ReAttention}, a training-free approach enabling LLM based on the self-attention mechanism to support an infinite context with a finite attention scope under sufficient memory resources. ReAttention performs the position-agnostic top-$k$ attention before the ordinary position-aware self-attention, freeing LLMs from the length extrapolation issue. We validate the performance of ReAttention on the LongBench, L-Eval, and InfiniteBench and demonstrate that it is on par with traditional methods. Furthermore, we also apply ReAttention on mainstream LLMs, including LLaMA3.1-8B and Mistral-v0.3-7B, enabling them to support context lengths of at least 1M and even expanding the context length of LLaMA3.2-3B-chat by 128$\times$ to 4M without any further training in Needle-In-A-Haystack tests. We also improve the efficiency of ReAttention with Triton and achieve an efficient extrapolation without additional overhead. The code is available at \url{https://github.com/OpenMOSS/ReAttention}.

Contextual bandit algorithms are essential for solving real-world decision making problems. In practice, collecting a contextual bandit's feedback from different domains may involve different costs. For example, measuring drug reaction from mice (as a source domain) and humans (as a target domain). Unfortunately, adapting a contextual bandit algorithm from a source domain to a target domain with distribution shift still remains a major challenge and largely unexplored. In this paper, we introduce the first general domain adaptation method for contextual bandits. Our approach learns a bandit model for the target domain by collecting feedback from the source domain. Our theoretical analysis shows that our algorithm maintains a sub-linear regret bound even adapting across domains. Empirical results show that our approach outperforms the state-of-the-art contextual bandit algorithms on real-world datasets. Code will soon be available at https://github.com/Wang-ML-Lab/DABand.

We study the computational limits of Low-Rank Adaptation (LoRA) for finetuning transformer-based models using fine-grained complexity theory.Our key observation is that the existence of low-rank decompositions within the gradient computation of LoRA adaptation leads to possible algorithmic speedup.This allows us to (i) identify a phase transition behavior of efficiency \blue{assuming the Strong Exponential Time Hypothesis (SETH)}, and (ii) prove the existence of almost linear algorithms by controlling the LoRA update computation term by term.For the former, we identify a sharp transition in the efficiency of all possible rank-$r$ LoRA update algorithms for transformers, based on specific norms resulting from the multiplications of the input sequence $X$, pretrained weights ${W^\star}$, and adapter matrices $\alpha B A/r$.Specifically, we derive a shared upper bound threshold for such norms and show that efficient (sub-quadratic) approximation algorithms of LoRA exist only below this threshold.For the latter, we prove the existence of almost linear approximation algorithms for LoRA adaptation by utilizing the hierarchical low-rank structures of LoRA gradients and approximating the gradients with a series of chained low-rank approximations.To showcase our theory, we consider two practical scenarios: partial (e.g., only $W_V$ and $W_Q$) and full adaptations (e.g., $W_Q$, $W_V$, and $W_K$) of weights in attention heads.

Consistency models (CMs) are a powerful class of diffusion-based generative models optimized for fast sampling. Most existing CMs are trained using discretized timesteps, which introduce additional hyperparameters and are prone to discretization errors. While continuous-time formulations can mitigate these issues, their success has been limited by training instability. To address this, we propose a simplified theoretical framework that unifies previous parameterizations of diffusion models and CMs, identifying the root causes of instability. Based on this analysis, we introduce key improvements in diffusion process parameterization, network architecture, and training objectives. These changes enable us to train continuous-time CMs at an unprecedented scale, reaching 1.5B parameters on ImageNet 512×512. Our proposed training algorithm, using only two sampling steps, achieves FID scores of 2.06 on CIFAR-10, 1.48 on ImageNet 64×64, and 1.88 on ImageNet 512×512, narrowing the gap in FID scores with the best existing diffusion models to within 10\%.

We present STORM, a spatio-temporal reconstruction model designed for reconstructing dynamic outdoor scenes from sparse observations. Existing dynamic reconstruction methods often rely on per-scene optimization, dense observations across space and time, and strong motion supervision, resulting in lengthy optimization times, limited generalization to novel views or scenes, and degenerated quality caused by noisy pseudo-labels for dynamics. To address these challenges, STORM leverages a data-driven Transformer architecture that directly infers dynamic 3D scene representations—parameterized by 3D Gaussians and their velocities—in a single forward pass. Our key design is to aggregate 3D Gaussians from all frames using self-supervised scene flows, transforming them to the target timestep to enable complete (i.e., "amodal") reconstructions from arbitrary viewpoints at any moment in time. As an emergent property, STORM automatically captures dynamic instances and generates high-quality masks using only reconstruction losses. Extensive experiments on public datasets show that STORM achieves precise dynamic scene reconstruction, surpassing state-of-the-art per-scene optimization methods (+4.3 to 6.6 PSNR) and existing feed-forward approaches (+2.1 to 4.7 PSNR) in dynamic regions. STORM reconstructs large-scale outdoor scenes in 200ms, supports real-time rendering, and outperforms competitors in scene flow estimation, improving 3D EPE by 0.422m and Acc5 by 28.02%. Beyond reconstruction, we showcase four additional applications of our model, illustrating the potential of self-supervised learning for broader dynamic scene understanding. For more details, please visit our project at https://jiawei-yang.github.io/STORM/.

We introduce WildBench, an automated evaluation framework designed to benchmark large language models (LLMs) using challenging, real-world user queries. WildBench consists of 1,024 tasks carefully selected from over one million human-chatbot conversation logs. For automated evaluation with WildBench, we have developed two metrics, WB-Reward and WB-Score, which are computable using advanced LLMs such as GPT-4-turbo. WildBench evaluation uses task-specific checklists to evaluate model outputs systematically and provides structured explanations that justify the scores and comparisons, resulting in more reliable and interpretable automatic judgments. WB-Reward employs fine-grained pairwise comparisons between model responses, generating five potential outcomes: much better, slightly better, slightly worse, much worse, or a tie. Unlike previous evaluations that employed a single baseline model, we selected three baseline models at varying performance levels to ensure a comprehensive pairwise evaluation. Additionally, we propose a simple method to mitigate length bias, by converting outcomes of “slightly better/worse” to “tie” if the winner response exceeds the loser one by more than K characters. WB-Score evaluates the quality of model outputs individually, making it a fast and cost-efficient evaluation metric. WildBench results demonstrate a strong correlation with the human-voted Elo ratings from Chatbot Arena on hard tasks. Specifically, WB-Reward achieves a Pearson correlation of 0.98 with top-ranking models. Additionally, WB-Score reaches 0.95, surpassing both ArenaHard’s 0.91 and AlpacaEval2.0’s 0.89 for length-controlled win rates, as well as the 0.87 for regular win rates.

Large language models continually learn through the accumulation of gradient-based updates, but how individual pieces of new information affect existing knowledge, leading to both beneficial generalization and problematic hallucination, remains poorly understood. We demonstrate that when learning new information, LLMs exhibit a "priming" effect: learning a new fact can cause the model to inappropriately apply that knowledge in unrelated contexts.To systematically study this phenomenon, we introduce "Outlandish," a carefully curated dataset of 1320 diverse text samples designed to probe how new knowledge permeates through an LLM's existing knowledge base. Using this dataset, we show that the degree of priming after learning new information can be predicted by measuring the token probability of key words before training. This relationship holds robustly across different model architectures (PALM-2, Gemma, Llama), sizes, and training stages.Finally, we develop two novel techniques to modulate how new knowledge affects existing model behavior: (1) a stepping-stone'' text augmentation strategy and (2) anignore-k'' update pruning method. These approaches reduce undesirable priming effects by 50-95% while preserving the model's ability to learn new information. Our findings provide both empirical insights into how LLMs learn and practical tools for improving the specificity of knowledge insertion in language models. Further materials: https://sunchipsster1.github.io/projects/outlandish/

We introduce NoPoSplat, a feed-forward model capable of reconstructing 3D scenes parameterized by 3D Gaussians from unposed sparse multi-view images. Our model, trained exclusively with photometric loss, achieves real-time 3D Gaussian reconstruction during inference. To eliminate the need for accurate pose input during reconstruction, we anchor one input view's local camera coordinates as the canonical space and train the network to predict Gaussian primitives for all views within this space. This approach obviates the need to transform Gaussian primitives from local coordinates into a global coordinate system, thus avoiding errors associated with per-frame Gaussians and pose estimation. To resolve scale ambiguity, we design and compare various intrinsic embedding methods, ultimately opting to convert camera intrinsics into a token embedding and concatenate it with image tokens as input to the model, enabling accurate scene scale prediction. We utilize the reconstructed 3D Gaussians for novel view synthesis and pose estimation tasks and propose a two-stage coarse-to-fine pipeline for accurate pose estimation. Experimental results demonstrate that our pose-free approach can achieve superior novel view synthesis quality compared to pose-required methods, particularly in scenarios with limited input image overlap. For pose estimation, our method, trained without ground truth depth or explicit matching loss, significantly outperforms the state-of-the-art methods with substantial improvements. This work makes significant advances in pose-free generalizable 3D reconstruction and demonstrates its applicability to real-world scenarios. Code and trained models are available at https://noposplat.github.io/.

We propose FlowDec, a neural full-band audio codec for general audio sampled at 48 kHz that combines non-adversarial codec training with a stochastic postfilter based on a novel conditional flow matching method. Compared to the prior work ScoreDec which is based on score matching, we generalize from speech to general audio and move from 24 kbit/s to as low as 4 kbit/s, while improving output quality and reducing the required postfilter DNN evaluations from 60 to 6 without any fine-tuning or distillation techniques. We provide theoretical insights and geometric intuitions for our approach in comparison to ScoreDec as well as another recent work that uses flow matching, and conduct ablation studies on our proposed components. We show that FlowDec is a competitive alternative to the recent GAN-dominated stream of neural codecs, achieving FAD scores better than those of the established GAN-based codec DAC and listening test scores that are on par, and producing qualitatively more natural reconstructions for speech and harmonic structures in music.

Supervised machine learning techniques are increasingly being adopted to speed up electronic structure predictions, serving as alternatives to first-principles methods like Density Functional Theory (DFT). Although current DFT datasets mainly emphasize chemical properties and atomic forces, the precise prediction of electronic charge density is essential for accurately determining a system's total energy and ground state properties. In this study, we introduce a novel electronic charge density dataset named ECD, which encompasses 140,646 stable crystal geometries with medium-precision Perdew–Burke–Ernzerhof (PBE) functional data. Within this dataset, a subset of 7,147 geometries includes high-precision electronic charge density data calculated using the Heyd–Scuseria–Ernzerhof (HSE) functional in DFT. By designing various benchmark tasks for crystalline materials and emphasizing training with large-scale PBE data while fine-tuning with a smaller subset of high-precision HSE data, we demonstrate the efficacy of current machine learning models in predicting electronic charge densities.The ECD dataset and baseline models are open-sourced to support community efforts in developing new methodologies and accelerating materials design and applications.

Score-based diffusion models have achieved incredible performance in generating realistic images, audio, and video data. While these models produce high-quality samples with impressive details, they often introduce unrealistic artifacts, such as distorted fingers or hallucinated texts with no meaning. This paper focuses on textual hallucinations, where diffusion models correctly generate individual symbols but assemble them in a nonsensical manner. Through experimental probing, we consistently observe that such phenomenon is attributed it to the network's local generation bias. Denoising networks tend to produce outputs that rely heavily on highly correlated local regions, particularly when different dimensions of the data distribution are nearly pairwise independent. This behavior leads to a generation process that decomposes the global distribution into separate, independent distributions for each symbol, ultimately failing to capture the global structure, including underlying grammar. Intriguingly, this bias persists across various denoising network architectures including MLP and transformers which have the structure to model global dependency. These findings also provide insights into understanding other types of hallucinations, extending beyond text, as a result of implicit biases in the denoising models. Additionally, we theoretically analyze the training dynamics for a specific case involving a two-layer MLP learning parity points on a hypercube, offering an explanation of its underlying mechanism.

Reinforcement learning from human feedback (RLHF) has demonstrated great promise in aligning large language models (LLMs) with human preference. Depending on the availability of preference data, both online and offline RLHF are active areas of investigation. A key bottleneck is understanding how to incorporate uncertainty estimation in the reward function learned from the preference data for RLHF, regardless of how the preference data is collected. While the principles of optimism or pessimism under uncertainty are well-established in standard reinforcement learning (RL), a practically-implementable and theoretically-grounded form amenable to large language models is not yet available, as standard techniques for constructing confidence intervals become intractable under arbitrary policy parameterizations.In this paper, we introduce a unified approach to online and offline RLHF --- value-incentivized preference optimization (VPO) --- which regularizes the maximum-likelihood estimate of the reward function with the corresponding value function, modulated by a sign to indicate whether the optimism or pessimism is chosen. VPO also directly optimizes the policy with implicit reward modeling, and therefore shares a simpler RLHF pipeline similar to direct preference optimization. Theoretical guarantees of VPO are provided for both online and offline settings, matching the rates of their standard RL counterparts. Moreover, experiments on text summarization, dialogue, and standard benchmarks verify the practicality and effectiveness of VPO.

Multimodal Large Language Models (MLLMs) are thriving through continuous fine-tuning by LLMs. Driven by the law that "scale is everything", MLLMs expand their training sets during version iterations. In this paper, we propose a large-scale training data engine built around an evaluating-exploring-evolving (E3) loop. Evaluating the data provides insights into its characteristics. Exploring quality rules helps identify which data enhances training. Together, these processes facilitate the systematic evolution of new, high-quality data. With the E3 loop, we introduce ZooProbe, an efficient data engine for MLLMs. First, the problem of data expansion is formalized as a tree of sampling and growth. ZooProbe introduces a small-scale model *zoo* to obtain comprehensive evaluations for child datasets. From multiple perspectives, visual, textual, and multimodal models cover over 50 dimensions of intrinsic and meta attributes, such as object and topic distribution, and higher-level properties, like annotation quality and scene complexity. ZooProbe constructs based on A$^\star$ search, modeling the heuristic function as a quality estimate from data evaluation results. It dynamically explores the rule of data quality based on the model state of the *probe* datasets. Additionally, it evolves new targeted data with identified high-quality rules. We also develop an extra heuristic quality ranker with the data utilized and discarded during the expansion. Our experiments show that ZooProbe significantly breaks the scaling law in multimodal instruction fine-tuning at scales of 260$k$ and below.ZooProbe generates high-quality data that accelerates MLLM training and enhances performance, automating the evolution of large-scale training data.

Recent advances in language models have demonstrated their capability to solve mathematical reasoning problems, achieving near-perfect accuracy on grade-school level math benchmarks like GSM8K. In this paper, we formally study how language models solve these problems. We design a series of controlled experiments to address several fundamental questions: (1) Can language models truly develop reasoning skills, or do they simply memorize templates? (2) What is the model's hidden (mental) reasoning process? (3) Do models solve math questions using skills similar to or different from humans? (4) Do models trained on GSM8K-like datasets develop reasoning skills beyond those necessary for solving GSM8K problems? (5) What mental process causes models to make reasoning mistakes? (6) How large or deep must a model be to effectively solve GSM8K-level math questions?Our study uncovers many hidden mechanisms by which language models solve mathematical questions, providing insights that extend beyond current understandings of LLMs.

Learned image compression (LIC) has demonstrated superior rate-distortion (R-D) performance compared to traditional codecs, but is challenged by training inefficiency that could incur more than two weeks to train a state-of-the-art model from scratch. Existing LIC methods overlook the slow convergence caused by compacting energy in learning nonlinear transforms. In this paper, we first reveal that such energy compaction consists of two components, \emph{i.e.}, feature decorrelation and uneven energy modulation. On such basis, we propose a linear auxiliary transform (AuxT) to disentangle energy compaction in training nonlinear transforms. The proposed AuxT obtains coarse approximation to achieve efficient energy compaction such that distribution fitting with the nonlinear transforms can be simplified to fine details. We then develop wavelet-based linear shortcuts (WLSs) for AuxT that leverages wavelet-based downsampling and orthogonal linear projection for feature decorrelation and subband-aware scaling for uneven energy modulation. AuxT is lightweight and plug-and-play to be integrated into diverse LIC models to address the slow convergence issue. Experimental results demonstrate that the proposed approach can accelerate training of LIC models by 2 times and simultaneously achieves an average 1\% BD-rate reduction. To our best knowledge, this is one of the first successful attempt that can significantly improve the convergence of LIC with comparable or superior rate-distortion performance.

Language model (LM) decoding is based on the next-token prediction (NTP) probability distribution. For neural LMs (e.g., Transformer-based), NTP distribution isessentially a softmax-regularized dot product between an encoded input context(query) and fixed vocabulary representations (keys). In this paper, we study theeffect of the key distribution on the NTP distribution, with a focus on whetherthe similarity between keys will trigger spurious correlations in NTP. Throughknowledge-probing tasks, we show that in the NTP distribution, the few top-rankedtokens are typically accurate. However, the middle-ranked prediction is highly biasedtowards the tokens that are distributionally (not necessarily semantically) similar tothese top ones. For instance, if “P” is predicted as the top-1 token, “A”-“Z” will allbe ranked high in NTP, no matter whether they can lead to correct decoding results.This hurts the sampling diversity and makes the sampling of correct, long-tailresults hopeless and noisy. We attempt to alleviate this issue via a novel in-contextmethod that iteratively pushes the query representation away from explored regions.Specifically, we include the explored decoding results in the context and promptthe LM to generate something else, which encourages the LM to produce a queryrepresentation that has small dot products with explored keys. Experiments onknowledge-probing tasks show that our method leads to efficient navigation awayfrom explored keys to correct new keys. We further extend our method to open-ended and chain-of-thought (for reasoning) generation. Experiment results showthat ICN contributes to better generation diversity and improved self-consistencyvoting performance. Finally, we discuss potential training issues caused by thefixed key space together with the challenges and possible ways to address them infuture research.

High-quality data is essential for training large generative models, yet the vast reservoir of real data available online has become nearly depleted. Consequently, models increasingly generate their own data for further training, forming Self-consuming Training Loops (STLs). However, the empirical results have been strikingly inconsistent: some models degrade or even collapse, while others successfully avoid these failures, leaving a significant gap in theoretical understanding to explain this discrepancy. This paper introduces the intriguing notion of recursive stability and presents the first theoretical generalization analysis, revealing how both model architecture and the proportion between real and synthetic data influence the success of STLs. We further extend this analysis to transformers in in-context learning, showing that even a constant-sized proportion of real data ensures convergence, while also providing insights into optimal synthetic data sizing.

We study the problem of learning from truncated samples: instead of observingsamples from some underlying population $p^\ast$, we observe only the examples that fall in some survival set $S \subset \mathbb{R}^d$ whose probability mass (measured with respect to $p^\ast$) is at least $\alpha$. Assuming membership oracle access to the truncation set $S$, prior works obtained algorithms for the case where $p^\ast$ is Gaussian or more generally an exponential family with strongly convex likelihood --- albeit with a super-polynomial dependency on the (inverse) survival mass $1/\alpha$both in terms of runtime and in number of oracle calls to the set $S$. In this work we design a new learning method with runtime and query complexity polynomial in $1/\alpha$. Our result significantly improves over the prior works by focusing on efficiently solving the underlying optimization problem using a generalpurpose optimization algorithm with minimal assumptions.

Messenger RNA (mRNA) plays a crucial role in protein synthesis, with its codon structure directly impacting biological properties. While Language Models (LMs) have shown promise in analyzing biological sequences, existing approaches fail to account for the hierarchical nature of mRNA's codon structure. We introduce Hierarchical Encoding for mRNA Language Modeling (HELM), a novel pre-training strategy that incorporates codon-level hierarchical structure into language model training. HELM modulates the loss function based on codon synonymity, aligning the model's learning process with the biological reality of mRNA sequences. We evaluate HELM on diverse mRNA datasets and tasks, demonstrating that HELM outperforms standard language model pre-training as well as existing foundation model baselines on six diverse downstream property prediction tasks and an antibody region annotation tasks on average by around 8%. Additionally, HELM enhances the generative capabilities of language model, producing diverse mRNA sequences that better align with the underlying true data distribution compared to non-hierarchical baselines.

Despite the impressive text-to-image (T2I) synthesis capabilities of diffusion models, they often struggle to understand compositional relationships between objects and attributes, especially in complex settings. Existing approaches through building compositional architectures or generating difficult negative captions often assume a fixed prespecified compositional structure, which limits generalization to new distributions. In this paper, we argue that curriculum training is crucial to equipping generative models with a fundamental understanding of compositionality. To achieve this, we leverage large-language models (LLMs) to automatically compose complex scenarios and harness Visual-Question Answering (VQA) checkers to automatically curate a contrastive dataset, ConPair, consisting of 15k pairs of high-quality contrastive images. These pairs feature minimal visual discrepancies and cover a wide range of attribute categories, especially complex and natural scenarios. To learn effectively from these error cases (i.e., hard negative images), we propose EvoGen, a new multi-stage curriculum for contrastive learning of diffusion models. Through extensive experiments across a wide range of compositional scenarios, we showcase the effectiveness of our proposed framework on compositional T2I benchmarks.

Point cloud video perception has become an essential task for the realm of 3D vision. Current 4D representation learning techniques typically engage in iterative processing coupled with dense query operations. Although effective in capturing temporal features, this approach leads to substantial computational redundancy. In this work, we propose a framework, named as PvNeXt, for effective yet efficient point cloud video recognition, via personalized one-shot query operation. Specially, PvNeXt consists of two key modules, the Motion Imitator and the Single-Step Motion Encoder. The former module, the Motion Imitator, is designed to capture the temporal dynamics inherent in sequences of point clouds, thus generating the virtual motion corresponding to each frame. The Single-Step Motion Encoder performs a one-step query operation, associating point cloud of each frame with its corresponding virtual motion frame, thereby extracting motion cues from point cloud sequences and capturing temporal dynamics across the entire sequence. Through the integration of these two modules, {PvNeXt} enables personalized one-shot queries for each frame, effectively eliminating the need for frame-specific looping and intensive query processes. Extensive experiments on multiple benchmarks demonstrate the effectiveness of our method.

Fine-tuning large language models (LLMs) is necessary for specific downstream tasks, but classic first-order optimizer entails prohibitive GPU memory because of the back propagation. Recent works such as MeZO have turned to zeroth-order optimizers for fine-tuning, which reduce substantial memory by using two forward passes. However, heterogeneous curvatures across different parameter dimensions in LLMs often cause model convergence instability or even failure. In this work, we propose HiZOO, a diagonal Hessian informed Zeroth-Order Optimizer , which is the first work to leverage the diagonal Hessian to enhance ZOO for fine-tuning LLMs. We provide theoretical proof for HiZOO and visualize the optimization trajectories on test functions to illustrate how it improves convergence in handling heterogeneous curvatures. Extensive experiments on various models (RoBERTa, OPT, Phi-2 and LLama3, with 350M$\sim$66B parameters) indicate that HiZOO significantly reduces training steps and enhances model accuracy, while keeping the memory advantage of ZOO. For example, on SST2 task HiZOO achieves $8\times$ speedup and better accuracy over MeZO across different models. We also propose HiZOO-L, which reduces the Hessian memory cost to 10\% of the MeZO, while maintaining almost same performance. Compared with ZO-Adam, HiZOO-L achieves a 4.3\% improvement, just using 50\% of the GPU memory. Code is available at https://anonymous.4open.science/r/HiZOO-27F8.

It is generally perceived that Dynamic Sparse Training opens the door to a new era of scalability and efficiency for artificial neural networks at, perhaps, some costs in accuracy performance for the classification task. At the same time, Dense Training is widely accepted as being the "de facto" approach to train artificial neural networks if one would like to maximize their robustness against image corruption. In this paper, we question this general practice. Consequently, \textit{we claim that}, contrary to what is commonly thought, the Dynamic Sparse Training methods can consistently outperform Dense Training in terms of robustness accuracy, particularly if the efficiency aspect is not considered as a main objective (i.e., sparsity levels between 10\% and up to 50\%), without adding (or even reducing) resource cost. We validate our claim on two types of data, images and videos, using several traditional and modern deep learning architectures for computer vision and three widely studied Dynamic Sparse Training algorithms. Our findings reveal a new yet-unknown benefit of Dynamic Sparse Training and open new possibilities in improving deep learning robustness beyond the current state of the art.

Spiking Neural Networks (SNNs), with their biologically inspired spatio-temporal dynamics and spike-driven processing, are emerging as a promising low-power alternative to traditional Artificial Neural Networks (ANNs). However, the complex neuronal dynamics and non-differentiable spike communication mechanisms in SNNs present substantial challenges for efficient training. By analyzing the membrane potentials in spiking neurons, we found that their distributions can increasingly deviate from the firing threshold as time progresses, which tends to cause diminished backpropagation gradients and unbalanced optimization. To address these challenges, we propose Deep Temporal-Aligned Gradient Enhancement (DeepTAGE), a novel approach that improves optimization gradients in SNNs from both internal surrogate gradient functions and external supervision methods. Our DeepTAGE dynamically adjusts surrogate gradients in accordance with the membrane potential distribution across different time steps, enhancing their respective gradients in a temporal-aligned manner that promotes balanced training. Moreover, to mitigate issues of gradient vanishing or deviating during backpropagation, DeepTAGE incorporates deep supervision at both spatial (network stages) and temporal (time steps) levels to ensure more effective and robust network optimization. Importantly, our method can be seamlessly integrated into existing SNN architectures without imposing additional inference costs or requiring extra control modules. We validate the efficacy of DeepTAGE through extensive experiments on static benchmarks (CIFAR10, CIFAR100, and ImageNet-1k) and a neuromorphic dataset (DVS-CIFAR10), demonstrating significant performance improvements.