Deep neural networks (DNN) have set new standards at predicting responses of neural populations to visual input. Most such DNNs consist of a convolutional network (core) shared across all neurons which learns a representation of neural computation in visual cortex and a neuron-specific readout that linearly combines the relevant features in this representation. The goal of this paper is to test whether such a representation is indeed generally characteristic for visual cortex, i.e. generalizes between animals of a species, and what factors contribute to obtaining such a generalizing core. To push all non-linear computations into the core where the generalizing cortical features should be learned, we devise a novel readout that reduces the number of parameters per neuron in the readout by up to two orders of magnitude compared to the previous state-of-the-art. It does so by taking advantage of retinotopy and learns a Gaussian distribution over the neuron’s receptive field position. With this new readout we train our network on neural responses from mouse primary visual cortex (V1) and obtain a gain in performance of 7% compared to the previous state-of-the-art network. We then investigate whether the convolutional core indeed captures general cortical features by using the core in …

It is widely believed that natural image data exhibits low-dimensional structure despite the high dimensionality of conventional pixel representations. This idea underlies a common intuition for the remarkable success of deep learning in computer vision. In this work, we apply dimension estimation tools to popular datasets and investigate the role of low-dimensional structure in deep learning. We find that common natural image datasets indeed have very low intrinsic dimension relative to the high number of pixels in the images. Additionally, we find that low dimensional datasets are easier for neural networks to learn, and models solving these tasks generalize better from training to test data. Along the way, we develop a technique for validating our dimension estimation tools on synthetic data generated by GANs allowing us to actively manipulate the intrinsic dimension by controlling the image generation process. Code for our experiments may be found \href{https://github.com/ppope/dimensions}{here}.

We investigate two causes for adversarial vulnerability in deep neural networks: bad data and (poorly) trained models. When trained with SGD, deep neural networks essentially achieve zero training error, even in the presence of label noise, while also exhibiting good generalization on natural test data, something referred to as benign overfitting (Bartlett et al., 2020; Chatterji & Long, 2020). However, these models are vulnerable to adversarial attacks. We identify label noise as one of the causes for adversarial vulnerability, and provide theoretical and empirical evidence in support of this. Surprisingly, we find several instances of label noise in datasets such as MNIST and CIFAR, and that robustly trained models incur training error on some of these, i.e. they don’t fit the noise. However, removing noisy labels alone does not suffice to achieve adversarial robustness. We conjecture that in part sub-optimal representation learning is also responsible for adversarial vulnerability. By means of simple theoretical setups, we show how the choice of representation can drastically affect adversarial robustness.

Contrastive divergence (CD) learning is a classical method for fitting unnormalized statistical models to data samples. Despite its wide-spread use, the convergence properties of this algorithm are still not well understood. The main source of difficulty is an unjustified approximation which has been used to derive the gradient of the loss. In this paper, we present an alternative derivation of CD that does not require any approximation and sheds new light on the objective that is actually being optimized by the algorithm. Specifically, we show that CD is an adversarial learning procedure, where a discriminator attempts to classify whether a Markov chain generated from the model has been time-reversed. Thus, although predating generative adversarial networks (GANs) by more than a decade, CD is, in fact, closely related to these techniques. Our derivation settles well with previous observations, which have concluded that CD's update steps cannot be expressed as the gradients of any fixed objective function. In addition, as a byproduct, our derivation reveals a simple correction that can be used as an alternative to Metropolis-Hastings rejection, which is required when the underlying Markov chain is inexact (e.g., when using Langevin dynamics with a large step).

Recent state-of-the-art methods for neural architecture search (NAS) exploit gradient-based optimization by relaxing the problem into continuous optimization over architectures and shared-weights, a noisy process that remains poorly understood. We argue for the study of single-level empirical risk minimization to understand NAS with weight-sharing, reducing the design of NAS methods to devising optimizers and regularizers that can quickly obtain high-quality solutions to this problem. Invoking the theory of mirror descent, we present a geometry-aware framework that exploits the underlying structure of this optimization to return sparse architectural parameters, leading to simple yet novel algorithms that enjoy fast convergence guarantees and achieve state-of-the-art accuracy on the latest NAS benchmarks in computer vision. Notably, we exceed the best published results for both CIFAR and ImageNet on both the DARTS search space and NAS-Bench-201; on the latter we achieve near-oracle-optimal performance on CIFAR-10 and CIFAR-100. Together, our theory and experiments demonstrate a principled way to co-design optimizers and continuous relaxations of discrete NAS search spaces.

This paper theoretically investigates the following empirical phenomenon: given a high-complexity network with poor generalization bounds, one can distill it into a network with nearly identical predictions but low complexity and vastly smaller generalization bounds. The main contribution is an analysis showing that the original network inherits this good generalization bound from its distillation, assuming the use of well-behaved data augmentation. This bound is presented both in an abstract and in a concrete form, the latter complemented by a reduction technique to handle modern computation graphs featuring convolutional layers, fully-connected layers, and skip connections, to name a few. To round out the story, a (looser) classical uniform convergence analysis of compression is also presented, as well as a variety of experiments on cifar and mnist demonstrating similar generalization performance between the original network and its distillation.

A deep equilibrium model uses implicit layers, which are implicitly defined through an equilibrium point of an infinite sequence of computation. It avoids any explicit computation of the infinite sequence by finding an equilibrium point directly via root-finding and by computing gradients via implicit differentiation. In this paper, we analyze the gradient dynamics of deep equilibrium models with nonlinearity only on weight matrices and non-convex objective functions of weights for regression and classification. Despite non-convexity, convergence to global optimum at a linear rate is guaranteed without any assumption on the width of the models, allowing the width to be smaller than the output dimension and the number of data points. Moreover, we prove a relation between the gradient dynamics of the deep implicit layer and the dynamics of trust region Newton method of a shallow explicit layer. This mathematically proven relation along with our numerical observation suggests the importance of understanding implicit bias of implicit layers and an open problem on the topic. Our proofs deal with implicit layers, weight tying and nonlinearity on weights, and differ from those in the related literature.

In today's heavily overparameterized models, the value of the training loss provides few guarantees on model generalization ability. Indeed, optimizing only the training loss value, as is commonly done, can easily lead to suboptimal model quality. Motivated by the connection between geometry of the loss landscape and generalization---including a generalization bound that we prove here---we introduce a novel, effective procedure for instead simultaneously minimizing loss value and loss sharpness. In particular, our procedure, Sharpness-Aware Minimization (SAM), seeks parameters that lie in neighborhoods having uniformly low loss; this formulation results in a min-max optimization problem on which gradient descent can be performed efficiently. We present empirical results showing that SAM improves model generalization across a variety of benchmark datasets (e.g., CIFAR-{10, 100}, ImageNet, finetuning tasks) and models, yielding novel state-of-the-art performance for several. Additionally, we find that SAM natively provides robustness to label noise on par with that provided by state-of-the-art procedures that specifically target learning with noisy labels.

We consider situations where the presence of dominant simpler correlations with the target variable in a training set can cause an SGD-trained neural network to be less reliant on more persistently correlating complex features. When the non-persistent, simpler correlations correspond to non-semantic background factors, a neural network trained on this data can exhibit dramatic failure upon encountering systematic distributional shift, where the correlating background features are recombined with different objects. We perform an empirical study on three synthetic datasets, showing that group invariance methods across inferred partitionings of the training set can lead to significant improvements at such test-time situations. We also suggest a simple invariance penalty, showing with experiments on our setups that it can perform better than alternatives. We find that even without assuming access to any systematically shifted validation sets, one can still find improvements over an ERM-trained reference model.

Active learning is a powerful tool when labelling data is expensive, but it introduces a bias because the training data no longer follows the population distribution. We formalize this bias and investigate the situations in which it can be harmful and sometimes even helpful. We further introduce novel corrective weights to remove bias when doing so is beneficial. Through this, our work not only provides a useful mechanism that can improve the active learning approach, but also an explanation for the empirical successes of various existing approaches which ignore this bias. In particular, we show that this bias can be actively helpful when training overparameterized models---like neural networks---with relatively modest dataset sizes.

Convolutional image classifiers can achieve high predictive accuracy, but quantifying their uncertainty remains an unresolved challenge, hindering their deployment in consequential settings. Existing uncertainty quantification techniques, such as Platt scaling, attempt to calibrate the network’s probability estimates, but they do not have formal guarantees. We present an algorithm that modifies any classifier to output a predictive set containing the true label with a user-specified probability, such as 90%. The algorithm is simple and fast like Platt scaling, but provides a formal finite-sample coverage guarantee for every model and dataset. Our method modifies an existing conformal prediction algorithm to give more stable predictive sets by regularizing the small scores of unlikely classes after Platt scaling. In experiments on both Imagenet and Imagenet-V2 with ResNet-152 and other classifiers, our scheme outperforms existing approaches, achieving coverage with sets that are often factors of 5 to 10 smaller than a stand-alone Platt scaling baseline.

Masking tokens uniformly at random constitutes a common flaw in the pretraining of Masked Language Models (MLMs) such as BERT. We show that such uniform masking allows an MLM to minimize its training objective by latching onto shallow local signals, leading to pretraining inefficiency and suboptimal downstream performance. To address this flaw, we propose PMI-Masking, a principled masking strategy based on the concept of Pointwise Mutual Information (PMI), which jointly masks a token n-gram if it exhibits high collocation over the corpus. PMI-Masking motivates, unifies, and improves upon prior more heuristic approaches that attempt to address the drawback of random uniform token masking, such as whole-word masking, entity/phrase masking, and random-span masking. Specifically, we show experimentally that PMI-Masking reaches the performance of prior masking approaches in half the training time, and consistently improves performance at the end of pretraining.

Massively multilingual models subsuming tens or even hundreds of languages pose great challenges to multi-task optimization. While it is a common practice to apply a language-agnostic procedure optimizing a joint multilingual task objective, how to properly characterize and take advantage of its underlying problem structure for improving optimization efficiency remains under-explored. In this paper, we attempt to peek into the black-box of multilingual optimization through the lens of loss function geometry. We find that gradient similarity measured along the optimization trajectory is an important signal, which correlates well with not only language proximity but also the overall model performance. Such observation helps us to identify a critical limitation of existing gradient-based multi-task learning methods, and thus we derive a simple and scalable optimization procedure, named Gradient Vaccine, which encourages more geometrically aligned parameter updates for close tasks. Empirically, our method obtains significant model performance gains on multilingual machine translation and XTREME benchmark tasks for multilingual language models. Our work reveals the importance of properly measuring and utilizing language proximity in multilingual optimization, and has broader implications for multi-task learning beyond multilingual modeling.

In this paper, we introduce Watch-And-Help (WAH), a challenge for testing social intelligence in agents. In WAH, an AI agent needs to help a human-like agent perform a complex household task efficiently. To succeed, the AI agent needs to i) understand the underlying goal of the task by watching a single demonstration of the human-like agent performing the same task (social perception), and ii) coordinate with the human-like agent to solve the task in an unseen environment as fast as possible (human-AI collaboration). For this challenge, we build VirtualHome-Social, a multi-agent household environment, and provide a benchmark including both planning and learning based baselines. We evaluate the performance of AI agents with the human-like agent as well as and with real humans using objective metrics and subjective user ratings. Experimental results demonstrate that our challenge and virtual environment enable a systematic evaluation on the important aspects of machine social intelligence at scale.

The COVID-19 pandemic has spread rapidly worldwide, overwhelming manual contact tracing in many countries and resulting in widespread lockdowns for emergency containment. Large-scale digital contact tracing (DCT) has emerged as a potential solution to resume economic and social activity while minimizing spread of the virus. Various DCT methods have been proposed, each making trade-offs be-tween privacy, mobility restrictions, and public health. The most common approach, binary contact tracing (BCT), models infection as a binary event, informed only by an individual’s test results, with corresponding binary recommendations that either all or none of the individual’s contacts quarantine. BCT ignores the inherent uncertainty in contacts and the infection process, which could be used to tailor messaging to high-risk individuals, and prompt proactive testing or earlier warnings. It also does not make use of observations such as symptoms or pre-existing medical conditions, which could be used to make more accurate infectiousness predictions. In this paper, we use a recently-proposed COVID-19 epidemiological simulator to develop and test methods that can be deployed to a smartphone to locally and proactively predict an individual’s infectiousness (risk of infecting others) based on their contact history and other information, while respecting strong privacy constraints. Predictions are used to …

We propose a new framework, Translation between Augmented Natural Languages (TANL), to solve many structured prediction language tasks including joint entity and relation extraction, nested named entity recognition, relation classification, semantic role labeling, event extraction, coreference resolution, and dialogue state tracking. Instead of tackling the problem by training task-specific discriminative classifiers, we frame it as a translation task between augmented natural languages, from which the task-relevant information can be easily extracted. Our approach can match or outperform task-specific models on all tasks, and in particular achieves new state-of-the-art results on joint entity and relation extraction (CoNLL04, ADE, NYT, and ACE2005 datasets), relation classification (FewRel and TACRED), and semantic role labeling (CoNLL-2005 and CoNLL-2012). We accomplish this while using the same architecture and hyperparameters for all tasks, and even when training a single model to solve all tasks at the same time (multi-task learning). Finally, we show that our framework can also significantly improve the performance in a low-resource regime, thanks to better use of label semantics.

We demonstrate that self-supervised language modeling applied to mathematical formulas enables logical reasoning. To measure the logical reasoning abilities of language models, we formulate several evaluation (downstream) tasks, such as inferring types, suggesting missing assumptions and completing equalities. For training language models for formal mathematics, we propose a novel skip-tree task. We find that models trained on the skip-tree task show surprisingly strong mathematical reasoning abilities, and outperform models trained on standard skip-sequence tasks. We also analyze the models' ability to formulate new conjectures by measuring how often the predictions are provable and useful in other proofs.

The study of adversarial examples and their activations have attracted significant attention for secure and robust learning with deep neural networks (DNNs). Different from existing works, in this paper, we highlight two new characteristics of adversarial examples from the channel-wise activation perspective: 1) the activation magnitudes of adversarial examples are higher than that of natural examples; and 2) the channels are activated more uniformly by adversarial examples than natural examples. We find that, while the state-of-the-art defense adversarial training has addressed the first issue of high activation magnitude via training on adversarial examples, the second issue of uniform activation remains. This motivates us to suppress redundant activations from being activated by adversarial perturbations during the adversarial training process, via a Channel-wise Activation Suppressing (CAS) training strategy. We show that CAS can train a model that inherently suppresses adversarial activations, and can be easily applied to existing defense methods to further improve their robustness. Our work provides a simplebut generic training strategy for robustifying the intermediate layer activations of DNNs.

In this work, we propose information laundering, a novel framework for enhancing model privacy. Unlike data privacy that concerns the protection of raw data information, model privacy aims to protect an already-learned model that is to be deployed for public use. The private model can be obtained from general learning methods, and its deployment means that it will return a deterministic or random response for a given input query. An information-laundered model consists of probabilistic components that deliberately maneuver the intended input and output for queries of the model, so the model's adversarial acquisition is less likely. Under the proposed framework, we develop an information-theoretic principle to quantify the fundamental tradeoffs between model utility and privacy leakage and derive the optimal design.

HardWare-aware Neural Architecture Search (HW-NAS) has recently gained tremendous attention by automating the design of deep neural networks deployed in more resource-constrained daily life devices. Despite its promising performance, developing optimal HW-NAS solutions can be prohibitively challenging as it requires cross-disciplinary knowledge in the algorithm, micro-architecture, and device-specific compilation. First, to determine the hardware-cost to be incorporated into the NAS process, existing works mostly adopt either pre-collected hardware-cost look-up tables or device-specific hardware-cost models. The former can be time-consuming due to the required knowledge of the device’s compilation method and how to set up the measurement pipeline, while building the latter is often a barrier for non-hardware experts like NAS researchers. Both of them limit the development of HW-NAS innovations and impose a barrier-to-entry to non-hardware experts. Second, similar to generic NAS, it can be notoriously difficult to benchmark HW-NAS algorithms due to their significant required computational resources and the differences in adopted search spaces, hyperparameters, and hardware devices. To this end, we develop HW-NAS-Bench, the first public dataset for HW-NAS research which aims to democratize HW-NAS research to non-hardware experts and make HW-NAS research more reproducible and accessible. To design HW-NAS-Bench, we carefully collected the measured/estimated hardware performance (e.g., …

Geometric variations like rotation, scaling, and viewpoint changes pose a significant challenge to visual understanding. One common solution is to directly model certain intrinsic structures, e.g., using landmarks. However, it then becomes non-trivial to build effective deep models, especially when the underlying non-Euclidean grid is irregular and coarse. Recent deep models using graph convolutions provide an appropriate framework to handle such non-Euclidean data, but many of them, particularly those based on global graph Laplacians, lack expressiveness to capture local features required for representation of signals lying on the non-Euclidean grid. The current paper introduces a new type of graph convolution with learnable low-rank local filters, which is provably more expressive than previous spectral graph convolution methods. The model also provides a unified framework for both spectral and spatial graph convolutions. To improve model robustness, regularization by local graph Laplacians is introduced. The representation stability against input graph data perturbation is theoretically proved, making use of the graph filter locality and the local graph regularization. Experiments on spherical mesh data, real-world facial expression recognition/skeleton-based action recognition data, and data with simulated graph noise show the empirical advantage of the proposed model.

This paper frames a general prediction system as an observer traveling around a continuous space, measuring values at some locations, and predicting them at others. The observer is completely agnostic about any particular task being solved; it cares only about measurement locations and their values. This perspective leads to a machine learning framework in which seemingly unrelated tasks can be solved by a single model, by embedding their input and output variables into a shared space. An implementation of the framework is developed in which these variable embeddings are learned jointly with internal model parameters. In experiments, the approach is shown to (1) recover intuitive locations of variables in space and time, (2) exploit regularities across related datasets with completely disjoint input and output spaces, and (3) exploit regularities across seemingly unrelated tasks, outperforming task-specific single-task models and multi-task learning alternatives. The results suggest that even seemingly unrelated tasks may originate from similar underlying processes, a fact that the traveling observer model can use to make better predictions.

Unsupervised learning aims to learn meaningful representations from unlabeled data which can captures its intrinsic structure, that can be transferred to downstream tasks. Meta-learning, whose objective is to learn to generalize across tasks such that the learned model can rapidly adapt to a novel task, shares the spirit of unsupervised learning in that the both seek to learn more effective and efficient learning procedure than learning from scratch. The fundamental difference of the two is that the most meta-learning approaches are supervised, assuming full access to the labels. However, acquiring labeled dataset for meta-training not only is costly as it requires human efforts in labeling but also limits its applications to pre-defined task distributions. In this paper, we propose a principled unsupervised meta-learning model, namely Meta-GMVAE, based on Variational Autoencoder (VAE) and set-level variational inference. Moreover, we introduce a mixture of Gaussian (GMM) prior, assuming that each modality represents each class-concept in a randomly sampled episode, which we optimize with Expectation-Maximization (EM). Then, the learned model can be used for downstream few-shot classification tasks, where we obtain task-specific parameters by performing semi-supervised EM on the latent representations of the support and query set, and predict labels of the query set …

Entities are at the center of how we represent and aggregate knowledge. For instance, Encyclopedias such as Wikipedia are structured by entities (e.g., one per Wikipedia article). The ability to retrieve such entities given a query is fundamental for knowledge-intensive tasks such as entity linking and open-domain question answering. One way to understand current approaches is as classifiers among atomic labels, one for each entity. Their weight vectors are dense entity representations produced by encoding entity meta information such as their descriptions. This approach leads to several shortcomings: (i) context and entity affinity is mainly captured through a vector dot product, potentially missing fine-grained interactions between the two; (ii) a large memory footprint is needed to store dense representations when considering large entity sets; (iii) an appropriately hard set of negative data has to be subsampled at training time. In this work, we propose GENRE, the first system that retrieves entities by generating their unique names, left to right, token-by-token in an autoregressive fashion and conditioned on the context. This enables us to mitigate the aforementioned technical issues since: (i) the autoregressive formulation allows us to directly capture relations between context and entity name, effectively cross encoding both; (ii) the …

Various classes of Graph Neural Networks (GNN) have been proposed and shown to be successful in a wide range of applications with graph structured data. In this paper, we propose a theoretical framework able to compare the expressive power of these GNN architectures. The current universality theorems only apply to intractable classes of GNNs. Here, we prove the first approximation guarantees for practical GNNs, paving the way for a better understanding of their generalization. Our theoretical results are proved for invariant GNNs computing a graph embedding (permutation of the nodes of the input graph does not affect the output) and equivariant GNNs computing an embedding of the nodes (permutation of the input permutes the output). We show that Folklore Graph Neural Networks (FGNN), which are tensor based GNNs augmented with matrix multiplication are the most expressive architectures proposed so far for a given tensor order. We illustrate our results on the Quadratic Assignment Problem (a NP-Hard combinatorial problem) by showing that FGNNs are able to learn how to solve the problem, leading to much better average performances than existing algorithms (based on spectral, SDP or other GNNs architectures). On a practical side, we also implement masked tensors to handle batches …

A common approach to define convolutions on meshes is to interpret them as a graph and apply graph convolutional networks (GCNs). Such GCNs utilize isotropic kernels and are therefore insensitive to the relative orientation of vertices and thus to the geometry of the mesh as a whole. We propose Gauge Equivariant Mesh CNNs which generalize GCNs to apply anisotropic gauge equivariant kernels. Since the resulting features carry orientation information, we introduce a geometric message passing scheme defined by parallel transporting features over mesh edges. Our experiments validate the significantly improved expressivity of the proposed model over conventional GCNs and other methods.

Time series forecasting is often fundamental to scientific and engineering problems and enables decision making. With ever increasing data set sizes, a trivial solution to scale up predictions is to assume independence between interacting time series. However, modeling statistical dependencies can improve accuracy and enable analysis of interaction effects. Deep learning methods are well suited for this problem, but multi-variate models often assume a simple parametric distribution and do not scale to high dimensions. In this work we model the multi-variate temporal dynamics of time series via an autoregressive deep learning model, where the data distribution is represented by a conditioned normalizing flow. This combination retains the power of autoregressive models, such as good performance in extrapolation into the future, with the flexibility of flows as a general purpose high-dimensional distribution model, while remaining computationally tractable. We show that it improves over the state-of-the-art for standard metrics on many real-world data sets with several thousand interacting time-series.

The noise in stochastic gradient descent (SGD) provides a crucial implicit regularization effect, previously studied in optimization by analyzing the dynamics of parameter updates. In this paper, we are interested in learning with noisy labels, where we have a collection of samples with potential mislabeling. We show that a previously rarely discussed SGD noise, induced by stochastic label noise (SLN), mitigates the effects of inherent label noise. In contrast, the common SGD noise directly applied to model parameters does not. We formalize the differences and connections of SGD noise variants, showing that SLN induces SGD noise dependent on the sharpness of output landscape and the confidence of output probability, which may help escape from sharp minima and prevent overconfidence. SLN not only improves generalization in its simplest form but also boosts popular robust training methods, including sample selection and label correction. Specifically, we present an enhanced algorithm by applying SLN to label correction. Our code is released.

Reinforcement learning has been shown to be highly successful at many challenging tasks. However, success heavily relies on well-shaped rewards. Intrinsically motivated RL attempts to remove this constraint by defining an intrinsic reward function. Motivated by the self-consciousness concept in psychology, we make a natural assumption that the agent knows what constitutes itself, and propose a new intrinsic objective that encourages the agent to have maximum control on the environment. We mathematically formalize this reward as the mutual information between the agent state and the surrounding state under the current agent policy. With this new intrinsic motivation, we are able to outperform previous methods, including being able to complete the pick-and-place task for the first time without using any task reward. A video showing experimental results is available at https://youtu.be/AUCwc9RThpk.

Fast and stable fluid simulations are an essential prerequisite for applications ranging from computer-generated imagery to computer-aided design in research and development. However, solving the partial differential equations of incompressible fluids is a challenging task and traditional numerical approximation schemes come at high computational costs. Recent deep learning based approaches promise vast speed-ups but do not generalize to new fluid domains, require fluid simulation data for training, or rely on complex pipelines that outsource major parts of the fluid simulation to traditional methods.

In this work, we propose a novel physics-constrained training approach that generalizes to new fluid domains, requires no fluid simulation data, and allows convolutional neural networks to map a fluid state from time-point t to a subsequent state at time t+dt in a single forward pass. This simplifies the pipeline to train and evaluate neural fluid models. After training, the framework yields models that are capable of fast fluid simulations and can handle various fluid phenomena including the Magnus effect and Kármán vortex streets. We present an interactive real-time demo to show the speed and generalization capabilities of our trained models. Moreover, the trained neural networks are efficient differentiable fluid solvers as they offer a differentiable update …

A main theoretical interest in biology and physics is to identify the nonlinear dynamical system (DS) that generated observed time series. Recurrent Neural Networks (RNN) are, in principle, powerful enough to approximate any underlying DS, but in their vanilla form suffer from the exploding vs. vanishing gradients problem. Previous attempts to alleviate this problem resulted either in more complicated, mathematically less tractable RNN architectures, or strongly limited the dynamical expressiveness of the RNN. Here we address this issue by suggesting a simple regularization scheme for vanilla RNN with ReLU activation which enables them to solve long-range dependency problems and express slow time scales, while retaining a simple mathematical structure which makes their DS properties partly analytically accessible. We prove two theorems that establish a tight connection between the regularized RNN dynamics and their gradients, illustrate on DS benchmarks that our regularization approach strongly eases the reconstruction of DS which harbor widely differing time scales, and show that our method is also en par with other long-range architectures like LSTMs on several tasks.

Adiabatic quantum computation is a form of computation that acts by slowly interpolating a quantum system between an easy to prepare initial state and a final state that represents a solution to a given computational problem. The choice of the interpolation schedule is critical to the performance: if at a certain time point, the evolution is too rapid, the system has a high probability to transfer to a higher energy state, which does not represent a solution to the problem. On the other hand, an evolution that is too slow leads to a loss of computation time and increases the probability of failure due to decoherence. In this work, we train deep neural models to produce optimal schedules that are conditioned on the problem at hand. We consider two types of problem representation: the Hamiltonian form, and the Quadratic Unconstrained Binary Optimization (QUBO) form. A novel loss function that scores schedules according to their approximated success probability is introduced. We benchmark our approach on random QUBO problems, Grover search, 3-SAT, and MAX-CUT problems and show that our approach outperforms, by a sizable margin, the linear schedules as well as alternative approaches that were very recently proposed.

Mixup is a popular data augmentation technique based on on convex combinations of pairs of examples and their labels. This simple technique has shown to substantially improve both the model's robustness as well as the generalization of the trained model. However, it is not well-understood why such improvement occurs. In this paper, we provide theoretical analysis to demonstrate how using Mixup in training helps model robustness and generalization. For robustness, we show that minimizing the Mixup loss corresponds to approximately minimizing an upper bound of the adversarial loss. This explains why models obtained by Mixup training exhibits robustness to several kinds of adversarial attacks such as Fast Gradient Sign Method (FGSM). For generalization, we prove that Mixup augmentation corresponds to a specific type of data-adaptive regularization which reduces overfitting. Our analysis provides new insights and a framework to understand Mixup.

We explore the hypothesis that learning modular structures which reflect the dynamics of the environment can lead to better generalization and robustness to changes that only affect a few of the underlying causes. We propose Recurrent Independent Mechanisms (RIMs), a new recurrent architecture in which multiple groups of recurrent cells operate with nearly independent transition dynamics, communicate only sparingly through the bottleneck of attention, and compete with each other so they are updated only at time steps where they are most relevant. We show that this leads to specialization amongst the RIMs, which in turn allows for remarkably improved generalization on tasks where some factors of variation differ systematically between training and evaluation.

We show how feature maps in convolutional networks are susceptible to spatial bias. Due to a combination of architectural choices, the activation at certain locations is systematically elevated or weakened. The major source of this bias is the padding mechanism. Depending on several aspects of convolution arithmetic, this mechanism can apply the padding unevenly, leading to asymmetries in the learned weights. We demonstrate how such bias can be detrimental to certain tasks such as small object detection: the activation is suppressed if the stimulus lies in the impacted area, leading to blind spots and misdetection. We explore alternative padding methods and propose solutions for analyzing and mitigating spatial bias.

Learning on 3D structures of large biomolecules is emerging as a distinct area in machine learning, but there has yet to emerge a unifying network architecture that simultaneously leverages the geometric and relational aspects of the problem domain. To address this gap, we introduce geometric vector perceptrons, which extend standard dense layers to operate on collections of Euclidean vectors. Graph neural networks equipped with such layers are able to perform both geometric and relational reasoning on efficient representations of macromolecules. We demonstrate our approach on two important problems in learning from protein structure: model quality assessment and computational protein design. Our approach improves over existing classes of architectures on both problems, including state-of-the-art convolutional neural networks and graph neural networks. We release our code at https://github.com/drorlab/gvp.

Real-world classification problems typically exhibit an imbalanced or long-tailed label distribution, wherein many labels have only a few associated samples. This poses a challenge for generalisation on such labels, and also makes naive learning biased towards dominant labels. In this paper, we present a statistical framework that unifies and generalises several recent proposals to cope with these challenges. Our framework revisits the classic idea of logit adjustment based on the label frequencies, which encourages a large relative margin between logits of rare positive versus dominant negative labels. This yields two techniques for long-tail learning, where such adjustment is either applied post-hoc to a trained model, or enforced in the loss during training. These techniques are statistically grounded, and practically effective on four real-world datasets with long-tailed label distributions.

Interpretation of Deep Neural Networks (DNNs) training as an optimal control problem with nonlinear dynamical systems has received considerable attention recently, yet the algorithmic development remains relatively limited. In this work, we make an attempt along this line by reformulating the training procedure from the trajectory optimization perspective. We first show that most widely-used algorithms for training DNNs can be linked to the Differential Dynamic Programming (DDP), a celebrated second-order method rooted in the Approximate Dynamic Programming. In this vein, we propose a new class of optimizer, DDP Neural Optimizer (DDPNOpt), for training feedforward and convolution networks. DDPNOpt features layer-wise feedback policies which improve convergence and reduce sensitivity to hyper-parameter over existing methods. It outperforms other optimal-control inspired training methods in both convergence and complexity, and is competitive against state-of-the-art first and second order methods. We also observe DDPNOpt has surprising benefit in preventing gradient vanishing. Our work opens up new avenues for principled algorithmic design built upon the optimal control theory.

A generalist robot must be able to complete a variety of tasks in its environment. One appealing way to specify each task is in terms of a goal observation. However, learning goal-reaching policies with reinforcement learning remains a challenging problem, particularly when hand-engineered reward functions are not available. Learned dynamics models are a promising approach for learning about the environment without rewards or task-directed data, but planning to reach goals with such a model requires a notion of functional similarity between observations and goal states. We present a self-supervised method for model-based visual goal reaching, which uses both a visual dynamics model as well as a dynamical distance function learned using model-free reinforcement learning. Our approach learns entirely using offline, unlabeled data, making it practical to scale to large and diverse datasets. In our experiments, we find that our method can successfully learn models that perform a variety of tasks at test-time, moving objects amid distractors with a simulated robotic arm and even learning to open and close a drawer using a real-world robot. In comparisons, we find that this approach substantially outperforms both model-free and model-based prior methods.

Regularization by denoising (RED) is a recently developed framework for solving inverse problems by integrating advanced denoisers as image priors. Recent work has shown its state-of-the-art performance when combined with pre-trained deep denoisers. However, current RED algorithms are inadequate for parallel processing on multicore systems. We address this issue by proposing a new{asynchronous RED (Async-RED) algorithm that enables asynchronous parallel processing of data, making it significantly faster than its serial counterparts for large-scale inverse problems. The computational complexity of Async-RED is further reduced by using a random subset of measurements at every iteration. We present a complete theoretical analysis of the algorithm by establishing its convergence under explicit assumptions on the data-fidelity and the denoiser. We validate Async-RED on image recovery using pre-trained deep denoisers as priors.

We consider the task of enforcing individual fairness in gradient boosting. Gradient boosting is a popular method for machine learning from tabular data, which arise often in applications where algorithmic fairness is a concern. At a high level, our approach is a functional gradient descent on a (distributionally) robust loss function that encodes our intuition of algorithmic fairness for the ML task at hand. Unlike prior approaches to individual fairness that only work with smooth ML models, our approach also works with non-smooth models such as decision trees. We show that our algorithm converges globally and generalizes. We also demonstrate the efficacy of our algorithm on three ML problems susceptible to algorithmic bias.

Despite the success of neural models on many major machine learning problems, their effectiveness on traditional Learning-to-Rank (LTR) problems is still not widely acknowledged. We first validate this concern by showing that most recent neural LTR models are, by a large margin, inferior to the best publicly available Gradient Boosted Decision Trees (GBDT) in terms of their reported ranking accuracy on benchmark datasets. This unfortunately was somehow overlooked in recent neural LTR papers. We then investigate why existing neural LTR models under-perform and identify several of their weaknesses. Furthermore, we propose a unified framework comprising of counter strategies to ameliorate the existing weaknesses of neural models. Our models are the first to be able to perform equally well, comparing with the best tree-based baseline, while outperforming recently published neural LTR models by a large margin. Our results can also serve as a benchmark to facilitate future improvement of neural LTR models.

Searching for network width is an effective way to slim deep neural networks with hardware budgets. With this aim, a one-shot supernet is usually leveraged as a performance evaluator to rank the performance \wrt~different width. Nevertheless, current methods mainly follow a manually fixed weight sharing pattern, which is limited to distinguish the performance gap of different width. In this paper, to better evaluate each width, we propose a locally free weight sharing strategy (CafeNet) accordingly. In CafeNet, weights are more freely shared, and each width is jointly indicated by its base channels and free channels, where free channels are supposed to locate freely in a local zone to better represent each width. Besides, we propose to further reduce the search space by leveraging our introduced FLOPs-sensitive bins. As a result, our CafeNet can be trained stochastically and get optimized within a min-min strategy. Extensive experiments on ImageNet, CIFAR-10, CelebA and MS COCO dataset have verified our superiority comparing to other state-of-the-art baselines. For example, our method can further boost the benchmark NAS network EfficientNet-B0 by 0.41\% via searching its width more delicately.

Recently, Neural Topic Models (NTMs) inspired by variational autoencoders have obtained increasingly research interest due to their promising results on text analysis. However, it is usually hard for existing NTMs to achieve good document representation and coherent/diverse topics at the same time. Moreover, they often degrade their performance severely on short documents. The requirement of reparameterisation could also comprise their training quality and model flexibility. To address these shortcomings, we present a new neural topic model via the theory of optimal transport (OT). Specifically, we propose to learn the topic distribution of a document by directly minimising its OT distance to the document's word distributions. Importantly, the cost matrix of the OT distance models the weights between topics and words, which is constructed by the distances between topics and words in an embedding space. Our proposed model can be trained efficiently with a differentiable loss. Extensive experiments show that our framework significantly outperforms the state-of-the-art NTMs on discovering more coherent and diverse topics and deriving better document representations for both regular and short texts.

The dominant paradigm for learning video-text representations – noise contrastive learning – increases the similarity of the representations of pairs of samples that are known to be related, such as text and video from the same sample, and pushes away the representations of all other pairs. We posit that this last behaviour is too strict, enforcing dissimilar representations even for samples that are semantically-related – for example, visually similar videos or ones that share the same depicted action. In this paper, we propose a novel method that alleviates this by leveraging a generative model to naturally push these related samples together: each sample’s caption must be reconstructed as a weighted combination of a support set of visual representations. This simple idea ensures that representations are not overly-specialized to individual samples, are reusable across the dataset, and results in representations that explicitly encode semantics shared between samples, unlike noise contrastive learning. Our proposed method outperforms others by a large margin on MSR-VTT, VATEX, ActivityNet, and MSVD for video-to-text and text-to-video retrieval.

Identifying harmful instances, whose absence in a training dataset improves model performance, is important for building better machine learning models. Although previous studies have succeeded in estimating harmful instances under supervised settings, they cannot be trivially extended to generative adversarial networks (GANs). This is because previous approaches require that (i) the absence of a training instance directly affects the loss value and that (ii) the change in the loss directly measures the harmfulness of the instance for the performance of a model. In GAN training, however, neither of the requirements is satisfied. This is because, (i) the generator’s loss is not directly affected by the training instances as they are not part of the generator's training steps, and (ii) the values of GAN's losses normally do not capture the generative performance of a model. To this end, (i) we propose an influence estimation method that uses the Jacobian of the gradient of the generator's loss with respect to the discriminator’s parameters (and vice versa) to trace how the absence of an instance in the discriminator’s training affects the generator’s parameters, and (ii) we propose a novel evaluation scheme, in which we assess harmfulness of each training instance on the basis …

Convolutional Neural Networks (CNNs) have advanced existing medical systems for automatic disease diagnosis. However, a threat to these systems arises that adversarial attacks make CNNs vulnerable. Inaccurate diagnosis results make a negative influence on human healthcare. There is a need to investigate potential adversarial attacks to robustify deep medical diagnosis systems. On the other side, there are several modalities of medical images (e.g., CT, fundus, and endoscopic image) of which each type is significantly different from others. It is more challenging to generate adversarial perturbations for different types of medical images. In this paper, we propose an image-based medical adversarial attack method to consistently produce adversarial perturbations on medical images. The objective function of our method consists of a loss deviation term and a loss stabilization term. The loss deviation term increases the divergence between the CNN prediction of an adversarial example and its ground truth label. Meanwhile, the loss stabilization term ensures similar CNN predictions of this example and its smoothed input. From the perspective of the whole iterations for perturbation generation, the proposed loss stabilization term exhaustively searches the perturbation space to smooth the single spot for local optimum escape. We further analyze the KL-divergence of the proposed …

In Machine Learning as a Service, a provider trains a deep neural network and gives many users access. The hosted (source) model is susceptible to model stealing attacks, where an adversary derives a surrogate model from API access to the source model. For post hoc detection of such attacks, the provider needs a robust method to determine whether a suspect model is a surrogate of their model. We propose a fingerprinting method for deep neural network classifiers that extracts a set of inputs from the source model so that only surrogates agree with the source model on the classification of such inputs. These inputs are a subclass of transferable adversarial examples which we call conferrable adversarial examples that exclusively transfer with a target label from a source model to its surrogates. We propose a new method to generate these conferrable adversarial examples. We present an extensive study on the irremovability of our fingerprint against fine-tuning, weight pruning, retraining, retraining with different architectures, three model extraction attacks from related work, transfer learning, adversarial training, and two new adaptive attacks. Our fingerprint is robust against distillation, related model extraction attacks, and even transfer learning when the attacker has no access to the …

A model must adapt itself to generalize to new and different data during testing. In this setting of fully test-time adaptation the model has only the test data and its own parameters. We propose to adapt by test entropy minimization (tent): we optimize the model for confidence as measured by the entropy of its predictions. Our method estimates normalization statistics and optimizes channel-wise affine transformations to update online on each batch. Tent reduces generalization error for image classification on corrupted ImageNet and CIFAR-10/100 and reaches a new state-of-the-art error on ImageNet-C. Tent handles source-free domain adaptation on digit recognition from SVHN to MNIST/MNIST-M/USPS, on semantic segmentation from GTA to Cityscapes, and on the VisDA-C benchmark. These results are achieved in one epoch of test-time optimization without altering training.

We consider the fundamental problem of how to automatically construct summary statistics for implicit generative models where the evaluation of the likelihood function is intractable but sampling data from the model is possible. The idea is to frame the task of constructing sufficient statistics as learning mutual information maximizing representations of the data with the help of deep neural networks. The infomax learning procedure does not need to estimate any density or density ratio. We apply our approach to both traditional approximate Bayesian computation and recent neural likelihood methods, boosting their performance on a range of tasks.

We propose a simple data augmentation technique that can be applied to standard model-free reinforcement learning algorithms, enabling robust learning directly from pixels without the need for auxiliary losses or pre-training. The approach leverages input perturbations commonly used in computer vision tasks to transform input examples, as well as regularizing the value function and policy. Existing model-free approaches, such as Soft Actor-Critic (SAC), are not able to train deep networks effectively from image pixels. However, the addition of our augmentation method dramatically improves SAC’s performance, enabling it to reach state-of-the-art performance on the DeepMind control suite, surpassing model-based (Hafner et al., 2019; Lee et al., 2019; Hafner et al., 2018) methods and recently proposed contrastive learning (Srinivas et al., 2020). Our approach, which we dub DrQ: Data-regularized Q, can be combined with any model-free reinforcement learning algorithm. We further demonstrate this by applying it to DQN and significantly improve its data-efficiency on the Atari 100k benchmark.

We present lambda layers -- an alternative framework to self-attention -- for capturing long-range interactions between an input and structured contextual information (e.g. a pixel surrounded by other pixels). Lambda layers capture such interactions by transforming available contexts into linear functions, termed lambdas, and applying these linear functions to each input separately. Similar to linear attention, lambda layers bypass expensive attention maps, but in contrast, they model both content and position-based interactions which enables their application to large structured inputs such as images. The resulting neural network architectures, LambdaNetworks, significantly outperform their convolutional and attentional counterparts on ImageNet classification, COCO object detection and instance segmentation, while being more computationally efficient. Additionally, we design LambdaResNets, a family of hybrid architectures across different scales, that considerably improves the speed-accuracy tradeoff of image classification models. LambdaResNets reach excellent accuracies on ImageNet while being 3.2 - 4.4x faster than the popular EfficientNets on modern machine learning accelerators. In large-scale semi-supervised training with an additional 130M pseudo-labeled images, LambdaResNets achieve up to 86.7% ImageNet accuracy while being 9.5x faster than EfficientNet NoisyStudent and 9x faster than a Vision Transformer with comparable accuracies.

Recent work has shown that large text-based neural language models acquire a surprising propensity for one-shot learning. Here, we show that an agent situated in a simulated 3D world, and endowed with a novel dual-coding external memory, can exhibit similar one-shot word learning when trained with conventional RL algorithms. After a single introduction to a novel object via visual perception and language ("This is a dax"), the agent can manipulate the object as instructed ("Put the dax on the bed"), combining short-term, within-episode knowledge of the nonsense word with long-term lexical and motor knowledge. We find that, under certain training conditions and with a particular memory writing mechanism, the agent's one-shot word-object binding generalizes to novel exemplars within the same ShapeNet category, and is effective in settings with unfamiliar numbers of objects. We further show how dual-coding memory can be exploited as a signal for intrinsic motivation, stimulating the agent to seek names for objects that may be useful later. Together, the results demonstrate that deep neural networks can exploit meta-learning, episodic memory and an explicitly multi-modal environment to account for 'fast-mapping', a fundamental pillar of human cognitive development and a potentially transformative capacity for artificial agents.

We propose PermaKey, a novel approach to representation learning based on object keypoints. It leverages the predictability of local image regions from spatial neighborhoods to identify salient regions that correspond to object parts, which are then converted to keypoints. Unlike prior approaches, it utilizes predictability to discover object keypoints, an intrinsic property of objects. This ensures that it does not overly bias keypoints to focus on characteristics that are not unique to objects, such as movement, shape, colour etc. We demonstrate the efficacy of PermaKey on Atari where it learns keypoints corresponding to the most salient object parts and is robust to certain visual distractors. Further, on downstream RL tasks in the Atari domain we demonstrate how agents equipped with our keypoints outperform those using competing alternatives, even on challenging environments with moving backgrounds or distractor objects.

Recent network pruning methods focus on pruning models early-on in training. To estimate the impact of removing a parameter, these methods use importance measures that were originally designed to prune trained models. Despite lacking justification for their use early-on in training, such measures result in surprisingly low accuracy loss. To better explain this behavior, we develop a general framework that uses gradient flow to unify state-of-the-art importance measures through the norm of model parameters. We use this framework to determine the relationship between pruning measures and evolution of model parameters, establishing several results related to pruning models early-on in training: (i) magnitude-based pruning removes parameters that contribute least to reduction in loss, resulting in models that converge faster than magnitude-agnostic methods; (ii) loss-preservation based pruning preserves first-order model evolution dynamics and its use is therefore justified for pruning minimally trained models; and (iii) gradient-norm based pruning affects second-order model evolution dynamics, such that increasing gradient norm via pruning can produce poorly performing models. We validate our claims on several VGG-13, MobileNet-V1, and ResNet-56 models trained on CIFAR-10/CIFAR-100.

We demonstrate that differentially private machine learning has not yet reached its ''AlexNet moment'' on many canonical vision tasks: linear models trained on handcrafted features significantly outperform end-to-end deep neural networks for moderate privacy budgets. To exceed the performance of handcrafted features, we show that private learning requires either much more private data, or access to features learned on public data from a similar domain. Our work introduces simple yet strong baselines for differentially private learning that can inform the evaluation of future progress in this area.

Mesh-based simulations are central to modeling complex physical systems in many disciplines across science and engineering. Mesh representations support powerful numerical integration methods and their resolution can be adapted to strike favorable trade-offs between accuracy and efficiency. However, high-dimensional scientific simulations are very expensive to run, and solvers and parameters must often be tuned individually to each system studied. Here we introduce MeshGraphNets, a framework for learning mesh-based simulations using graph neural networks. Our model can be trained to pass messages on a mesh graph and to adapt the mesh discretization during forward simulation. Our results show it can accurately predict the dynamics of a wide range of physical systems, including aerodynamics, structural mechanics, and cloth. The model's adaptivity supports learning resolution-independent dynamics and can scale to more complex state spaces at test time. Our method is also highly efficient, running 1-2 orders of magnitude faster than the simulation on which it is trained. Our approach broadens the range of problems on which neural network simulators can operate and promises to improve the efficiency of complex, scientific modeling tasks.

Recent research has shown remarkable success in revealing "steering" directions in the latent spaces of pre-trained GANs. These directions correspond to semantically meaningful image transformations (e.g., shift, zoom, color manipulations), and have the same interpretable effect across all categories that the GAN can generate. Some methods focus on user-specified transformations, while others discover transformations in an unsupervised manner. However, all existing techniques rely on an optimization procedure to expose those directions, and offer no control over the degree of allowed interaction between different transformations. In this paper, we show that "steering" trajectories can be computed in closed form directly from the generator's weights without any form of training or optimization. This applies to user-prescribed geometric transformations, as well as to unsupervised discovery of more complex effects. Our approach allows determining both linear and nonlinear trajectories, and has many advantages over previous methods. In particular, we can control whether one transformation is allowed to come on the expense of another (e.g., zoom-in with or without allowing translation to keep the object centered). Moreover, we can determine the natural end-point of the trajectory, which corresponds to the largest extent to which a transformation can be applied without incurring degradation. Finally, we show …

Numerous task-specific variants of conditional generative adversarial networks have been developed for image completion. Yet, a serious limitation remains that all existing algorithms tend to fail when handling large-scale missing regions. To overcome this challenge, we propose a generic new approach that bridges the gap between image-conditional and recent modulated unconditional generative architectures via co-modulation of both conditional and stochastic style representations. Also, due to the lack of good quantitative metrics for image completion, we propose the new Paired/Unpaired Inception Discriminative Score (P-IDS/U-IDS), which robustly measures the perceptual fidelity of inpainted images compared to real images via linear separability in a feature space. Experiments demonstrate superior performance in terms of both quality and diversity over state-of-the-art methods in free-form image completion and easy generalization to image-to-image translation. Code is available at https://github.com/zsyzzsoft/co-mod-gan.

A key aspect of human intelligence is the ability to infer abstract rules directly from high-dimensional sensory data, and to do so given only a limited amount of training experience. Deep neural network algorithms have proven to be a powerful tool for learning directly from high-dimensional data, but currently lack this capacity for data-efficient induction of abstract rules, leading some to argue that symbol-processing mechanisms will be necessary to account for this capacity. In this work, we take a step toward bridging this gap by introducing the Emergent Symbol Binding Network (ESBN), a recurrent network augmented with an external memory that enables a form of variable-binding and indirection. This binding mechanism allows symbol-like representations to emerge through the learning process without the need to explicitly incorporate symbol-processing machinery, enabling the ESBN to learn rules in a manner that is abstracted away from the particular entities to which those rules apply. Across a series of tasks, we show that this architecture displays nearly perfect generalization of learned rules to novel entities given only a limited number of training examples, and outperforms a number of other competitive neural network architectures.

Despite significant advances, continual learning models still suffer from catastrophic forgetting when exposed to incrementally available data from non-stationary distributions. Rehearsal approaches alleviate the problem by maintaining and replaying a small episodic memory of previous samples, often implemented as an array of independent memory slots. In this work, we propose to augment such an array with a learnable random graph that captures pairwise similarities between its samples, and use it not only to learn new tasks but also to guard against forgetting. Empirical results on several benchmark datasets show that our model consistently outperforms recently proposed baselines for task-free continual learning.

The recent paper by Byrd & Lipton (2019), based on empirical observations, raises a major concern on the impact of importance weighting for the over-parameterized deep learning models. They observe that as long as the model can separate the training data, the impact of importance weighting diminishes as the training proceeds. Nevertheless, there lacks a rigorous characterization of this phenomenon. In this paper, we provide formal characterizations and theoretical justifications on the role of importance weighting with respect to the implicit bias of gradient descent and margin-based learning theory. We reveal both the optimization dynamics and generalization performance under deep learning models. Our work not only explains the various novel phenomenons observed for importance weighting in deep learning, but also extends to the studies where the weights are being optimized as part of the model, which applies to a number of topics under active research.

Robustness against word substitutions has a well-defined and widely acceptable form, i.e., using semantically similar words as substitutions, and thus it is considered as a fundamental stepping-stone towards broader robustness in natural language processing. Previous defense methods capture word substitutions in vector space by using either l_2-ball or hyper-rectangle, which results in perturbation sets that are not inclusive enough or unnecessarily large, and thus impedes mimicry of worst cases for robust training. In this paper, we introduce a novel Adversarial Sparse Convex Combination (ASCC) method. We model the word substitution attack space as a convex hull and leverages a regularization term to enforce perturbation towards an actual substitution, thus aligning our modeling better with the discrete textual space. Based on ASCC method, we further propose ASCC-defense, which leverages ASCC to generate worst-case perturbations and incorporates adversarial training towards robustness. Experiments show that ASCC-defense outperforms the current state-of-the-arts in terms of robustness on two prevailing NLP tasks, i.e., sentiment analysis and natural language inference, concerning several attacks across multiple model architectures. Besides, we also envision a new class of defense towards robustness in NLP, where our robustly trained word vectors can be plugged into a normally trained model and enforce its …

Low-precision deep neural network (DNN) training has gained tremendous attention as reducing precision is one of the most effective knobs for boosting DNNs' training time/energy efficiency. In this paper, we attempt to explore low-precision training from a new perspective as inspired by recent findings in understanding DNN training: we conjecture that DNNs' precision might have a similar effect as the learning rate during DNN training, and advocate dynamic precision along the training trajectory for further boosting the time/energy efficiency of DNN training. Specifically, we propose Cyclic Precision Training (CPT) to cyclically vary the precision between two boundary values which can be identified using a simple precision range test within the first few training epochs. Extensive simulations and ablation studies on five datasets and eleven models demonstrate that CPT's effectiveness is consistent across various models/tasks (including classification and language modeling). Furthermore, through experiments and visualization we show that CPT helps to (1) converge to a wider minima with a lower generalization error and (2) reduce training variance which we believe opens up a new design knob for simultaneously improving the optimization and efficiency of DNN training.

Simulated virtual environments serve as one of the main driving forces behind developing and evaluating skill learning algorithms. However, existing environments typically only simulate rigid body physics. Additionally, the simulation process usually does not provide gradients that might be useful for planning and control optimizations. We introduce a new differentiable physics benchmark called PasticineLab, which includes a diverse collection of soft body manipulation tasks. In each task, the agent uses manipulators to deform the plasticine into a desired configuration. The underlying physics engine supports differentiable elastic and plastic deformation using the DiffTaichi system, posing many under-explored challenges to robotic agents. We evaluate several existing reinforcement learning (RL) methods and gradient-based methods on this benchmark. Experimental results suggest that 1) RL-based approaches struggle to solve most of the tasks efficiently; 2) gradient-based approaches, by optimizing open-loop control sequences with the built-in differentiable physics engine, can rapidly find a solution within tens of iterations, but still fall short on multi-stage tasks that require long-term planning. We expect that PlasticineLab will encourage the development of novel algorithms that combine differentiable physics and RL for more complex physics-based skill learning tasks. PlasticineLab will be made publicly available.

Inverse Reinforcement Learning (IRL) aims to facilitate a learner’s ability to imitate expert behavior by acquiring reward functions that explain the expert’s decisions. Regularized IRLapplies strongly convex regularizers to the learner’s policy in order to avoid the expert’s behavior being rationalized by arbitrary constant rewards, also known as degenerate solutions. We propose tractable solutions, and practical methods to obtain them, for regularized IRL. Current methods are restricted to the maximum-entropy IRL framework, limiting them to Shannon-entropy regularizers, as well as proposing solutions that are intractable in practice. We present theoretical backing for our proposed IRL method’s applicability to both discrete and continuous controls, empirically validating our performance on a variety of tasks.

We consider the problem of learning an optimal expert behavior policy given noisy demonstrations that contain observations from both optimal and non-optimal expert behaviors. Popular imitation learning algorithms, such as generative adversarial imitation learning, assume that (clear) demonstrations are given from optimal expert policies but not the non-optimal ones, and thus often fail to imitate the optimal expert behaviors given the noisy demonstrations. Prior works that address the problem require (1) learning policies through environment interactions in the same fashion as reinforcement learning, and (2) annotating each demonstration with confidence scores or rankings. However, such environment interactions and annotations in real-world settings take impractically long training time and a significant human effort. In this paper, we propose an imitation learning algorithm to address the problem without any environment interactions and annotations associated with the non-optimal demonstrations. The proposed algorithm learns ensemble policies with a generalized behavioral cloning (BC) objective function where we exploit another policy already learned by BC. Experimental results show that the proposed algorithm can learn behavior policies that are much closer to the optimal policies than ones learned by BC.

Safe and reliable electricity transmission in power grids is crucial for modern society. It is thus quite natural that there has been a growing interest in the automatic management of power grids, exemplified by the Learning to Run a Power Network Challenge (L2RPN), modeling the problem as a reinforcement learning (RL) task. However, it is highly challenging to manage a real-world scale power grid, mostly due to the massive scale of its state and action space. In this paper, we present an off-policy actor-critic approach that effectively tackles the unique challenges in power grid management by RL, adopting the hierarchical policy together with the afterstate representation. Our agent ranked first in the latest challenge (L2RPN WCCI 2020), being able to avoid disastrous situations while maintaining the highest level of operational efficiency in every test scenarios. This paper provides a formal description of the algorithmic aspect of our approach, as well as further experimental studies on diverse power grids.

Recent advances in multi-agent reinforcement learning have been largely limited in training one model from scratch for every new task. The limitation is due to the restricted model architecture related to fixed input and output dimensions. This hinders the experience accumulation and transfer of the learned agent over tasks with diverse levels of difficulty (e.g. 3 vs 3 or 5 vs 6 multi-agent games). In this paper, we make the first attempt to explore a universal multi-agent reinforcement learning pipeline, designing one single architecture to fit tasks with the requirement of different observation and action configurations. Unlike previous RNN-based models, we utilize a transformer-based model to generate a flexible policy by decoupling the policy distribution from the intertwined input observation with an importance weight measured by the merits of the self-attention mechanism. Compared to a standard transformer block, the proposed model, named as Universal Policy Decoupling Transformer (UPDeT), further relaxes the action restriction and makes the multi-agent task's decision process more explainable. UPDeT is general enough to be plugged into any multi-agent reinforcement learning pipeline and equip them with strong generalization abilities that enables the handling of multiple tasks at a time. Extensive experiments on large-scale SMAC multi-agent competitive games …

For many tasks, the reward function is inaccessible to introspection or too complex to be specified procedurally, and must instead be learned from user data. Prior work has evaluated learned reward functions by evaluating policies optimized for the learned reward. However, this method cannot distinguish between the learned reward function failing to reflect user preferences and the policy optimization process failing to optimize the learned reward. Moreover, this method can only tell us about behavior in the evaluation environment, but the reward may incentivize very different behavior in even a slightly different deployment environment. To address these problems, we introduce the Equivalent-Policy Invariant Comparison (EPIC) distance to quantify the difference between two reward functions directly, without a policy optimization step. We prove EPIC is invariant on an equivalence class of reward functions that always induce the same optimal policy. Furthermore, we find EPIC can be efficiently approximated and is more robust than baselines to the choice of coverage distribution. Finally, we show that EPIC distance bounds the regret of optimal policies even under different transition dynamics, and we confirm empirically that it predicts policy training success. Our source code is available at https://github.com/HumanCompatibleAI/evaluating-rewards.

Policy-Space Response Oracles (PSRO) is a general algorithmic framework for learning policies in multiagent systems by interleaving empirical game analysis with deep reinforcement learning (DRL). At each iteration, DRL is invoked to train a best response to a mixture of opponent policies. The repeated application of DRL poses an expensive computational burden as we look to apply this algorithm to more complex domains. We introduce two variations of PSRO designed to reduce the amount of simulation required during DRL training. Both algorithms modify how PSRO adds new policies to the empirical game, based on learned responses to a single opponent policy. The first, Mixed-Oracles, transfers knowledge from previous iterations of DRL, requiring training only against the opponent's newest policy. The second, Mixed-Opponents, constructs a pure-strategy opponent by mixing existing strategy's action-value estimates, instead of their policies. Learning against a single policy mitigates conflicting experiences on behalf of a learner facing an unobserved distribution of opponents. We empirically demonstrate that these algorithms substantially reduce the amount of simulation during training required by PSRO, while producing equivalent or better solutions to the game.

We study the problem of how to construct a set of policies that can be composed together to solve a collection of reinforcement learning tasks. Each task is a different reward function defined as a linear combination of known features. We consider a specific class of policy compositions which we call set improving policies (SIPs): given a set of policies and a set of tasks, a SIP is any composition of the former whose performance is at least as good as that of its constituents across all the tasks. We focus on the most conservative instantiation of SIPs, set-max policies (SMPs), so our analysis extends to any SIP. This includes known policy-composition operators like generalized policy improvement. Our main contribution is an algorithm that builds a set of policies in order to maximize the worst-case performance of the resulting SMP on the set of tasks. The algorithm works by successively adding new policies to the set. We show that the worst-case performance of the resulting SMP strictly improves at each iteration, and the algorithm only stops when there does not exist a policy that leads to improved performance. We empirically evaluate our algorithm on a grid world and also on …

The volume of "free" data on the internet has been key to the current success of deep learning. However, it also raises privacy concerns about the unauthorized exploitation of personal data for training commercial models. It is thus crucial to develop methods to prevent unauthorized data exploitation. This paper raises the question: can data be made unlearnable for deep learning models? We present a type of error-minimizing noise that can indeed make training examples unlearnable. Error-minimizing noise is intentionally generated to reduce the error of one or more of the training example(s) close to zero, which can trick the model into believing there is "nothing" to learn from these example(s). The noise is restricted to be imperceptible to human eyes, and thus does not affect normal data utility. We empirically verify the effectiveness of error-minimizing noise in both sample-wise and class-wise forms. We also demonstrate its flexibility under extensive experimental settings and practicability in a case study of face recognition. Our work establishes an important first step towards making personal data unexploitable to deep learning models.

Autonomous agents need large repertoires of skills to act reasonably on new tasks that they have not seen before. However, acquiring these skills using only a stream of high-dimensional, unstructured, and unlabeled observations is a tricky challenge for any autonomous agent. Previous methods have used variational autoencoders to encode a scene into a low-dimensional vector that can be used as a goal for an agent to discover new skills. Nevertheless, in compositional/multi-object environments it is difficult to disentangle all the factors of variation into such a fixed-length representation of the whole scene. We propose to use object-centric representations as a modular and structured observation space, which is learned with a compositional generative world model. We show that the structure in the representations in combination with goal-conditioned attention policies helps the autonomous agent to discover and learn useful skills. These skills can be further combined to address compositional tasks like the manipulation of several different objects.

The embeddings from CNNs pretrained on Imagenet classification are de-facto standard image representations for assessing GANs via FID, Precision and Recall measures. Despite broad previous criticism of their usage for non-Imagenet domains, these embeddings are still the top choice in most of the GAN literature.

In this paper, we advocate the usage of the state-of-the-art self-supervised representations to evaluate GANs on the established non-Imagenet benchmarks. These representations, typically obtained via contrastive learning, are shown to provide better transfer to new tasks and domains, therefore, can serve as more universal embeddings of natural images. With extensive comparison of the recent GANs on the common datasets, we show that self-supervised representations produce a more reasonable ranking of models in terms of FID/Precision/Recall, while the ranking with classification-pretrained embeddings often can be misleading.

Source code summarization aims to generate natural language summaries from structured code snippets for better understanding code functionalities. However, automatic code summarization is challenging due to the complexity of the source code and the language gap between the source code and natural language summaries. Most previous approaches either rely on retrieval-based (which can take advantage of similar examples seen from the retrieval database, but have low generalization performance) or generation-based methods (which have better generalization performance, but cannot take advantage of similar examples). This paper proposes a novel retrieval-augmented mechanism to combine the benefits of both worlds. Furthermore, to mitigate the limitation of Graph Neural Networks (GNNs) on capturing global graph structure information of source code, we propose a novel attention-based dynamic graph to complement the static graph representation of the source code, and design a hybrid message passing GNN for capturing both the local and global structural information. To evaluate the proposed approach, we release a new challenging benchmark, crawled from diversified large-scale open-source C projects (total 95k+ unique functions in the dataset). Our method achieves the state-of-the-art performance, improving existing methods by 1.42, 2.44 and 1.29 in terms of BLEU-4, ROUGE-L and METEOR.

We consider the problem of learning to communicate using multi-agent reinforcement learning (MARL). A common approach is to learn off-policy, using data sampled from a replay buffer. However, messages received in the past may not accurately reflect the current communication policy of each agent, and this complicates learning. We therefore introduce a 'communication correction' which accounts for the non-stationarity of observed communication induced by multi-agent learning. It works by relabelling the received message to make it likely under the communicator's current policy, and thus be a better reflection of the receiver's current environment. To account for cases in which agents are both senders and receivers, we introduce an ordered relabelling scheme. Our correction is computationally efficient and can be integrated with a range of off-policy algorithms. We find in our experiments that it substantially improves the ability of communicating MARL systems to learn across a variety of cooperative and competitive tasks.

Reinforcement learning methods trained on few environments rarely learn policies that generalize to unseen environments. To improve generalization, we incorporate the inherent sequential structure in reinforcement learning into the representation learning process. This approach is orthogonal to recent approaches, which rarely exploit this structure explicitly. Specifically, we introduce a theoretically motivated policy similarity metric (PSM) for measuring behavioral similarity between states. PSM assigns high similarity to states for which the optimal policies in those states as well as in future states are similar. We also present a contrastive representation learning procedure to embed any state similarity metric, which we instantiate with PSM to obtain policy similarity embeddings (PSEs). We demonstrate that PSEs improve generalization on diverse benchmarks, including LQR with spurious correlations, a jumping task from pixels, and Distracting DM Control Suite.

We study an approach to offline reinforcement learning (RL) based on optimally solving finitely-represented MDPs derived from a static dataset of experience. This approach can be applied on top of any learned representation and has the potential to easily support multiple solution objectives as well as zero-shot adjustment to changing environments and goals. Our main contribution is to introduce the Deep Averagers with Costs MDP (DAC-MDP) and to investigate its solutions for offline RL. DAC-MDPs are a non-parametric model that can leverage deep representations and account for limited data by introducing costs for exploiting under-represented parts of the model. In theory, we show conditions that allow for lower-bounding the performance of DAC-MDP solutions. We also investigate the empirical behavior in a number of environments, including those with image-based observations. Overall, the experiments demonstrate that the framework can work in practice and scale to large complex offline RL problems.

While deep reinforcement learning excels at solving tasks where large amounts of data can be collected through virtually unlimited interaction with the environment, learning from limited interaction remains a key challenge. We posit that an agent can learn more efficiently if we augment reward maximization with self-supervised objectives based on structure in its visual input and sequential interaction with the environment. Our method, Self-Predictive Representations (SPR), trains an agent to predict its own latent state representations multiple steps into the future. We compute target representations for future states using an encoder which is an exponential moving average of the agent’s parameters and we make predictions using a learned transition model. On its own, this future prediction objective outperforms prior methods for sample-efficient deep RL from pixels. We further improve performance by adding data augmentation to the future prediction loss, which forces the agent’s representations to be consistent across multiple views of an observation. Our full self-supervised objective, which combines future prediction and data augmentation, achieves a median human-normalized score of 0.415 on Atari in a setting limited to 100k steps of environment interaction, which represents a 55% relative improvement over the previous state-of-the-art. Notably, even in this limited data regime, …

Recent increases in the computational demands of deep neural networks (DNNs), combined with the observation that most input samples require only simple models, have sparked interest in input-adaptive multi-exit architectures, such as MSDNets or Shallow-Deep Networks. These architectures enable faster inferences and could bring DNNs to low-power devices, e.g., in the Internet of Things (IoT). However, it is unknown if the computational savings provided by this approach are robust against adversarial pressure. In particular, an adversary may aim to slowdown adaptive DNNs by increasing their average inference time—a threat analogous to the denial-of-service attacks from the Internet. In this paper, we conduct a systematic evaluation of this threat by experimenting with three generic multi-exit DNNs (based on VGG16, MobileNet, and ResNet56) and a custom multi-exit architecture, on two popular image classification benchmarks (CIFAR-10 and Tiny ImageNet). To this end, we show that adversarial example-crafting techniques can be modified to cause slowdown, and we propose a metric for comparing their impact on different architectures. We show that a slowdown attack reduces the efficacy of multi-exit DNNs by 90–100%, and it amplifies the latency by 1.5–5× in a typical IoT deployment. We also show that it is possible to craft universal, reusable …

Program synthesis is challenging largely because of the difficulty of search in a large space of programs. Human programmers routinely tackle the task of writing complex programs by writing sub-programs and then analyzing their intermediate results to compose them in appropriate ways. Motivated by this intuition, we present a new synthesis approach that leverages learning to guide a bottom-up search over programs. In particular, we train a model to prioritize compositions of intermediate values during search conditioned on a given set of input-output examples. This is a powerful combination because of several emergent properties. First, in bottom-up search, intermediate programs can be executed, providing semantic information to the neural network. Second, given the concrete values from those executions, we can exploit rich features based on recent work on property signatures. Finally, bottom-up search allows the system substantial flexibility in what order to generate the solution, allowing the synthesizer to build up a program from multiple smaller sub-programs. Overall, our empirical evaluation finds that the combination of learning and bottom-up search is remarkably effective, even with simple supervised learning approaches. We demonstrate the effectiveness of our technique on two datasets, one from the SyGuS competition and one of our own creation.

Learning disentangled representations leads to interpretable models and facilitates data generation with style transfer, which has been extensively studied on static data such as images in an unsupervised learning framework. However, only a few works have explored unsupervised disentangled sequential representation learning due to challenges of generating sequential data. In this paper, we propose recurrent Wasserstein Autoencoder (R-WAE), a new framework for generative modeling of sequential data. R-WAE disentangles the representation of an input sequence into static and dynamic factors (i.e., time-invariant and time-varying parts). Our theoretical analysis shows that, R-WAE minimizes an upper bound of a penalized form of the Wasserstein distance between model distribution and sequential data distribution, and simultaneously maximizes the mutual information between input data and different disentangled latent factors, respectively. This is superior to (recurrent) VAE which does not explicitly enforce mutual information maximization between input data and disentangled latent representations. When the number of actions in sequential data is available as weak supervision information, R-WAE is extended to learn a categorical latent representation of actions to improve its disentanglement. Experiments on a variety of datasets show that our models outperform other baselines with the same settings in terms of disentanglement and unconditional video generation …

Natural data are often long-tail distributed over semantic classes. Existing recognition methods tend to focus on gaining performance on tail classes, often at the expense of losing performance on head classes and with increased classifier variance. The low tail performance manifests itself in large inter-class confusion and high classifier variance. We aim to reduce both the bias and the variance of a long-tailed classifier by RoutIng Diverse Experts (RIDE), consisting of three components: 1) a shared architecture for multiple classifiers (experts); 2) a distribution-aware diversity loss that encourages more diverse decisions for classes with fewer training instances; and 3) an expert routing module that dynamically assigns more ambiguous instances to additional experts. With on-par computational complexity, RIDE significantly outperforms the state-of-the-art methods by 5% to 7% on all the benchmarks including CIFAR100-LT, ImageNet-LT, and iNaturalist 2018. RIDE is also a universal framework that can be applied to different backbone networks and integrated into various long-tailed algorithms and training mechanisms for consistent performance gains. Our code is publicly available at https://github.com/frank-xwang/RIDE-LongTailRecognition.

In most real world scenarios, a policy trained by reinforcement learning in one environment needs to be deployed in another, potentially quite different environment. However, generalization across different environments is known to be hard. A natural solution would be to keep training after deployment in the new environment, but this cannot be done if the new environment offers no reward signal. Our work explores the use of self-supervision to allow the policy to continue training after deployment without using any rewards. While previous methods explicitly anticipate changes in the new environment, we assume no prior knowledge of those changes yet still obtain significant improvements. Empirical evaluations are performed on diverse simulation environments from DeepMind Control suite and ViZDoom, as well as real robotic manipulation tasks in continuously changing environments, taking observations from an uncalibrated camera. Our method improves generalization in 31 out of 36 environments across various tasks and outperforms domain randomization on a majority of environments. Webpage and implementation: https://nicklashansen.github.io/PAD/.

Offline reinforcement learning seeks to utilize offline (observational) data to guide the learning of (causal) sequential decision making strategies. The hope is that offline reinforcement learning coupled with function approximation methods (to deal with the curse of dimensionality) can provide a means to help alleviate the excessive sample complexity burden in modern sequential decision making problems. However, the extent to which this broader approach can be effective is not well understood, where the literature largely consists of sufficient conditions.

This work focuses on the basic question of what are necessary representational and distributional conditions that permit provable sample-efficient offline reinforcement learning. Perhaps surprisingly, our main result shows that even if: i) we have realizability in that the true value function of \emph{every} policy is linear in a given set of features and 2) our off-policy data has good coverage over all features (under a strong spectral condition), any algorithm still (information-theoretically) requires a number of offline samples that is exponential in the problem horizon to non-trivially estimate the value of \emph{any} given policy. Our results highlight that sample-efficient offline policy evaluation is not possible unless significantly stronger conditions hold; such conditions include either having low distribution shift (where the offline …

Image and video synthesis are closely related areas aiming at generating content from noise. While rapid progress has been demonstrated in improving image-based models to handle large resolutions, high-quality renderings, and wide variations in image content, achieving comparable video generation results remains problematic. We present a framework that leverages contemporary image generators to render high-resolution videos. We frame the video synthesis problem as discovering a trajectory in the latent space of a pre-trained and fixed image generator. Not only does such a framework render high-resolution videos, but it also is an order of magnitude more computationally efficient. We introduce a motion generator that discovers the desired trajectory, in which content and motion are disentangled. With such a representation, our framework allows for a broad range of applications, including content and motion manipulation. Furthermore, we introduce a new task, which we call cross-domain video synthesis, in which the image and motion generators are trained on disjoint datasets belonging to different domains. This allows for generating moving objects for which the desired video data is not available. Extensive experiments on various datasets demonstrate the advantages of our methods over existing video generation techniques. Code will be released at https://github.com/snap-research/MoCoGAN-HD.

Transformers are state-of-the-art models for a variety of sequence modeling tasks. At their core is an attention function which models pairwise interactions between the inputs at every timestep. While attention is powerful, it does not scale efficiently to long sequences due to its quadratic time and space complexity in the sequence length. We propose RFA, a linear time and space attention that uses random feature methods to approximate the softmax function, and explore its application in transformers. RFA can be used as a drop-in replacement for conventional softmax attention and offers a straightforward way of learning with recency bias through an optional gating mechanism. Experiments on language modeling and machine translation demonstrate that RFA achieves similar or better performance compared to strong transformer baselines. In the machine translation experiment, RFA decodes twice as fast as a vanilla transformer. Compared to existing efficient transformer variants, RFA is competitive in terms of both accuracy and efficiency on three long text classification datasets. Our analysis shows that RFA’s efficiency gains are especially notable on long sequences, suggesting that RFA will be particularly useful in tasks that require working with large inputs, fast decoding speed, or low memory footprints.

Label noise is frequently observed in real-world large-scale datasets. The noise is introduced due to a variety of reasons; it is heterogeneous and feature-dependent. Most existing approaches to handling noisy labels fall into two categories: they either assume an ideal feature-independent noise, or remain heuristic without theoretical guarantees. In this paper, we propose to target a new family of feature-dependent label noise, which is much more general than commonly used i.i.d. label noise and encompasses a broad spectrum of noise patterns. Focusing on this general noise family, we propose a progressive label correction algorithm that iteratively corrects labels and refines the model. We provide theoretical guarantees showing that for a wide variety of (unknown) noise patterns, a classifier trained with this strategy converges to be consistent with the Bayes classifier. In experiments, our method outperforms SOTA baselines and is robust to various noise types and levels.

Given a large data matrix, sparsifying, quantizing, and/or performing other entry-wise nonlinear operations can have numerous benefits, ranging from speeding up iterative algorithms for core numerical linear algebra problems to providing nonlinear filters to design state-of-the-art neural network models. Here, we exploit tools from random matrix theory to make precise statements about how the eigenspectrum of a matrix changes under such nonlinear transformations. In particular, we show that very little change occurs in the informative eigenstructure, even under drastic sparsification/quantization, and consequently that very little downstream performance loss occurs when working with very aggressively sparsified or quantized spectral clustering problems. We illustrate how these results depend on the nonlinearity, we characterize a phase transition beyond which spectral clustering becomes possible, and we show when such nonlinear transformations can introduce spurious non-informative eigenvectors.

In the segmentation of fine-scale structures from natural and biomedical images, per-pixel accuracy is not the only metric of concern. Topological correctness, such as vessel connectivity and membrane closure, is crucial for downstream analysis tasks. In this paper, we propose a new approach to train deep image segmentation networks for better topological accuracy. In particular, leveraging the power of discrete Morse theory (DMT), we identify global structures, including 1D skeletons and 2D patches, which are important for topological accuracy. Trained with a novel loss based on these global structures, the network performance is significantly improved especially near topologically challenging locations (such as weak spots of connections and membranes). On diverse datasets, our method achieves superior performance on both the DICE score and topological metrics.

Searching for novel molecules with desired chemical properties is crucial in drug discovery. Existing work focuses on developing neural models to generate either molecular sequences or chemical graphs. However, it remains a big challenge to find novel and diverse compounds satisfying several properties. In this paper, we propose MARS, a method for multi-objective drug molecule discovery. MARS is based on the idea of generating the chemical candidates by iteratively editing fragments of molecular graphs. To search for high-quality candidates, it employs Markov chain Monte Carlo sampling (MCMC) on molecules with an annealing scheme and an adaptive proposal. To further improve sample efficiency, MARS uses a graph neural network (GNN) to represent and select candidate edits, where the GNN is trained on-the-fly with samples from MCMC. Experiments show that MARS achieves state-of-the-art performance in various multi-objective settings where molecular bio-activity, drug-likeness, and synthesizability are considered. Remarkably, in the most challenging setting where all four objectives are simultaneously optimized, our approach outperforms previous methods significantly in comprehensive evaluations. The code is available at https://github.com/yutxie/mars.

Sliced-Wasserstein distance (SW) and its variant, Max Sliced-Wasserstein distance (Max-SW), have been used widely in the recent years due to their fast computation and scalability even when the probability measures lie in a very high dimensional space. However, SW requires many unnecessary projection samples to approximate its value while Max-SW only uses the most important projection, which ignores the information of other useful directions. In order to account for these weaknesses, we propose a novel distance, named Distributional Sliced-Wasserstein distance (DSW), that finds an optimal distribution over projections that can balance between exploring distinctive projecting directions and the informativeness of projections themselves. We show that the DSW is a generalization of Max-SW, and it can be computed efficiently by searching for the optimal push-forward measure over a set of probability measures over the unit sphere satisfying certain regularizing constraints that favor distinct directions. Finally, we conduct extensive experiments with large-scale datasets to demonstrate the favorable performances of the proposed distances over the previous sliced-based distances in generative modeling applications.