NeurIPS 2022 Papers

Robustness to adversarial attacks was shown to require a larger model capacity, and thus a larger memory footprint. In this paper, we introduce an approach to obtain robust yet compact models by pruning randomly-initialized binary networks. Unlike adversarial training, which learns the model parameters, we initialize the model parameters as either +1 or −1, keep them fixed, and find a subnetwork structure that is robust to attacks. Our method confirms the Strong Lottery Ticket Hypothesis in the presence of adversarial attacks, and extends this to binary networks. Furthermore, it yields more compact networks with competitive performance than existing works by 1) adaptively pruning different network layers; 2) exploiting an effective binary initialization scheme; 3) incorporating a last batch normalization layer to improve training stability. Our experiments demonstrate that our approach not only always outperforms the state-of-the-art robust binary networks, but also can achieve accuracy better than full-precision ones on some datasets. Finally, we show the structured patterns of our pruned binary networks.

Multiple Instance Learning (MIL) has been widely applied in pathology towards solving critical problems such as automating cancer diagnosis and grading, predicting patient prognosis, and therapy response. Deploying these models in a clinical setting requires careful inspection of these black boxes during development and deployment to identify failures and maintain physician trust. In this work, we propose a simple formulation of MIL models, which enables interpretability while maintaining similar predictive performance. Our Additive MIL models enable spatial credit assignment such that the contribution of each region in the image can be exactly computed and visualized. We show that our spatial credit assignment coincides with regions used by pathologists during diagnosis and improves upon classical attention heatmaps from attention MIL models. We show that any existing MIL model can be made additive with a simple change in function composition. We also show how these models can debug model failures, identify spurious features, and highlight class-wise regions of interest, enabling their use in high-stakes environments such as clinical decision-making.

Generative flow networks (GFlowNets) are a method for learning a stochastic policy for generating compositional objects, such as graphs or strings, from a given unnormalized density by sequences of actions, where many possible action sequences may lead to the same object. We find previously proposed learning objectives for GFlowNets, flow matching and detailed balance, which are analogous to temporal difference learning, to be prone to inefficient credit propagation across long action sequences. We thus propose a new learning objective for GFlowNets, trajectory balance, as a more efficient alternative to previously used objectives. We prove that any global minimizer of the trajectory balance objective can define a policy that samples exactly from the target distribution. In experiments on four distinct domains, we empirically demonstrate the benefits of the trajectory balance objective for GFlowNet convergence, diversity of generated samples, and robustness to long action sequences and large action spaces.

Complex time-varying systems are often studied by abstracting away from the dynamics of individual components to build a model of the population-level dynamics from the start. However, when building a population-level description, it can be easy to lose sight of each individual and how they contribute to the larger picture. In this paper, we present a novel transformer architecture for learning from time-varying data that builds descriptions of both the individual as well as the collective population dynamics. Rather than combining all of our data into our model at the onset, we develop a separable architecture that operates on individual time-series first before passing them forward; this induces a permutation-invariance property and can be used to transfer across systems of different size and order. After demonstrating that our model can be applied to successfully recover complex interactions and dynamics in many-body systems, we apply our approach to populations of neurons in the nervous system. On neural activity datasets, we show that our model not only yields robust decoding performance, but also provides impressive performance in transfer across recordings of different animals without any neuron-level correspondence. By enabling flexible pre-training that can be transferred to neural recordings of different size and order, our work provides a first step towards creating a foundation model for neural decoding.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world’s most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst 2020 dataset in both energy and force prediction for numerous tasks and metrics.

The framework of feedback graphs is a generalization of sequential decision-making with bandit or full information feedback. In this work, we study an extension where the directed feedback graph is stochastic, following a distribution similar to the classical Erdős-Rényi model. Specifically, in each round every edge in the graph is either realized or not with a distinct probability for each edge. We prove nearly optimal regret bounds of order $\min\bigl\{\min_{\varepsilon} \sqrt{(\alpha_\varepsilon/\varepsilon) T},\, \min_{\varepsilon} (\delta_\varepsilon/\varepsilon)^{1/3} T^{2/3}\bigr\}$ (ignoring logarithmic factors), where $\alpha_{\varepsilon}$ and $\delta_{\varepsilon}$ are graph-theoretic quantities measured on the support of the stochastic feedback graph $\mathcal{G}$ with edge probabilities thresholded at $\varepsilon$. Our result, which holds without any preliminary knowledge about $\mathcal{G}$, requires the learner to observe only the realized out-neighborhood of the chosen action. When the learner is allowed to observe the realization of the entire graph (but only the losses in the out-neighborhood of the chosen action), we derive a more efficient algorithm featuring a dependence on weighted versions of the independence and weak domination numbers that exhibits improved bounds for some special cases.

Visual data such as images and videos are typically modeled as discretizations of inherently continuous, multidimensional signals. Existing continuous-signal models attempt to exploit this fact by modeling the underlying signals of visual (e.g., image) data directly. However, these models have not yet been able to achieve competitive performance on practical vision tasks such as large-scale image and video classification. Building on a recent line of work on deep state space models (SSMs), we propose \method, a new multidimensional SSM layer that extends the continuous-signal modeling ability of SSMs to multidimensional data including images and videos. We show that S4ND can model large-scale visual data in $1$D, $2$D, and $3$D as continuous multidimensional signals and demonstrates strong performance by simply swapping Conv2D and self-attention layers with \method\ layers in existing state-of-the-art models. On ImageNet-1k, \method\ exceeds the performance of a Vision Transformer baseline by $1.5\%$ when training with a $1$D sequence of patches, and matches ConvNeXt when modeling images in $2$D. For videos, S4ND improves on an inflated $3$D ConvNeXt in activity classification on HMDB-51 by $4\%$. S4ND implicitly learns global, continuous convolutional kernels that are resolution invariant by construction, providing an inductive bias that enables generalization across multiple resolutions. By developing a simple bandlimiting modification to S4 to overcome aliasing, S4ND achieves strong zero-shot (unseen at training time) resolution performance, outperforming a baseline Conv2D by $40\%$ on CIFAR-10 when trained on $8 \times 8$ and tested on $32 \times 32$ images. When trained with progressive resizing, S4ND comes within $\sim 1\%$ of a high-resolution model while training $22\%$ faster.

We introduce a new framework that performs decision-making in reinforcement learning (RL) as an iterative reasoning process. We model agent behavior as the steady-state distribution of a parameterized reasoning Markov chain (RMC), optimized with a new tractable estimate of the policy gradient. We perform action selection by simulating the RMC for enough reasoning steps to approach its steady-state distribution. We show our framework has several useful properties that are inherently missing from traditional RL. For instance, it allows agent behavior to approximate any continuous distribution over actions by parameterizing the RMC with a simple Gaussian transition function. Moreover, the number of reasoning steps to reach convergence can scale adaptively with the difficulty of each action selection decision and can be accelerated by re-using past solutions. Our resulting algorithm achieves state-of-the-art performance in popular Mujoco and DeepMind Control benchmarks, both for proprioceptive and pixel-based tasks.

Heterogeneous behaviours are widespread in many multi-agent tasks, which have not been paid much attention in the community of multi-agent reinforcement learning. It would be a key factor for improving the learning performance to efficiently characterize and automatically find heterogeneous behaviours. In this paper, we introduce the concept of the skill to explore the ability of heterogeneous behaviours. We propose a novel skill-based multi-agent reinforcement learning framework to enable agents to master diverse skills. Specifically, our framework consists of the skill representation mechanism, the skill selector and the skill-based policy learning mechanism. We design an auto-encoder model to generate the latent variable as the skill representation by incorporating the environment information, which ensures the distinguishable of agents for skill selection and the discriminability for the skill learning. With the representation, a skill selection mechanism is invented to realize the assignment from agents to skills. Meanwhile, diverse skill-based policies are generated through a novel skill-based policy learning method. To promote efficient skill discovery, a mutual information based intrinsic reward function is constructed. Empirical results show that our framework obtains the best performance on three challenging benchmarks, i.e., StarCraft II micromanagement tasks, Google Research Football and GoBigger, over state-of-the-art MARL methods.

Building models that comply with the invariances inherent to different domains, such as invariance under translation or rotation, is a key aspect of applying machine learning to real world problems like molecular property prediction, medical imaging, protein folding or LiDAR classification. For the first time, we study how the invariances of a model can be leveraged to provably guarantee the robustness of its predictions. We propose a gray-box approach, enhancing the powerful black-box randomized smoothing technique with white-box knowledge about invariances. First, we develop gray-box certificates based on group orbits, which can be applied to arbitrary models with invariance under permutation and Euclidean isometries. Then, we derive provably tight gray-box certificates. We experimentally demonstrate that the provably tight certificates can offer much stronger guarantees, but that in practical scenarios the orbit-based method is a good approximation.

Supervised learning in function spaces is an emerging area of machine learning research with applications to the prediction of complex physical systems such as fluid flows, solid mechanics, and climate modeling. By directly learning maps (operators) between infinite dimensional function spaces, these models are able to learn discretization invariant representations of target functions. A common approach is to represent such target functions as linear combinations of basis elements learned from data. However, there are simple scenarios where, even though the target functions form a low dimensional submanifold, a very large number of basis elements is needed for an accurate linear representation. Here we present NOMAD, a novel operator learning framework with a nonlinear decoder map capable of learning finite dimensional representations of nonlinear submanifolds in function spaces. We show this method is able to accurately learn low dimensional representations of solution manifolds to partial differential equations while outperforming linear models of larger size. Additionally, we compare to state-of-the-art operator learning methods on a complex fluid dynamics benchmark and achieve competitive performance with a significantly smaller model size and training cost.

A burgeoning paradigm in algorithm design is the field of algorithms with predictions, in which algorithms can take advantage of a possibly-imperfect prediction of some aspect of the problem. While much work has focused on using predictions to improve competitive ratios, running times, or other performance measures, less effort has been devoted to the question of how to obtain the predictions themselves, especially in the critical online setting. We introduce a general design approach for algorithms that learn predictors: (1) identify a functional dependence of the performance measure on the prediction quality and (2) apply techniques from online learning to learn predictors, tune robustness-consistency trade-offs, and bound the sample complexity. We demonstrate the effectiveness of our approach by applying it to bipartite matching, ski-rental, page migration, and job scheduling. In several settings we improve upon multiple existing results while utilizing a much simpler analysis, while in the others we provide the first learning-theoretic guarantees.

Self-supervised learning allows AI systems to learn effective representations from large amounts of data using tasks that do not require costly labeling. Mode collapse, i.e., the model producing identical representations for all inputs, is a central problem to many self-supervised learning approaches, making self-supervised tasks, such as matching distorted variants of the inputs, ineffective. In this article, we argue that a straightforward application of information maximization among alternative latent representations of the same input naturally solves the collapse problem and achieves competitive empirical results. We propose a self-supervised learning method, CorInfoMax, that uses a second-order statistics-based mutual information measure that reflects the level of correlation among its arguments. Maximizing this correlative information measure between alternative representations of the same input serves two purposes: (1) it avoids the collapse problem by generating feature vectors with non-degenerate covariances; (2) it establishes relevance among alternative representations by increasing the linear dependence among them. An approximation of the proposed information maximization objective simplifies to a Euclidean distance-based objective function regularized by the log-determinant of the feature covariance matrix. The regularization term acts as a natural barrier against feature space degeneracy. Consequently, beyond avoiding complete output collapse to a single point, the proposed approach also prevents dimensional collapse by encouraging the spread of information across the whole feature space. Numerical experiments demonstrate that CorInfoMax achieves better or competitive performance results relative to the state-of-the-art SSL approaches.

Referring image segmentation aims at localizing all pixels of the visual objects described by a natural language sentence. Previous works learn to straightforwardly align the sentence embedding and pixel-level embedding for highlighting the referred objects, but ignore the semantic consistency of pixels within the same object, leading to incomplete masks and localization errors in predictions. To tackle this problem, we propose CoupAlign, a simple yet effective multi-level visual-semantic alignment method, to couple sentence-mask alignment with word-pixel alignment to enforce object mask constraint for achieving more accurate localization and segmentation. Specifically, the Word-Pixel Alignment (WPA) module performs early fusion of linguistic and pixel-level features in intermediate layers of the vision and language encoders. Based on the word-pixel aligned embedding, a set of mask proposals are generated to hypothesize possible objects. Then in the Sentence-Mask Alignment (SMA) module, the masks are weighted by the sentence embedding to localize the referred object, and finally projected back to aggregate the pixels for the target. To further enhance the learning of the two alignment modules, an auxiliary loss is designed to contrast the foreground and background pixels. By hierarchically aligning pixels and masks with linguistic features, our CoupAlign captures the pixel coherence at both visual and semantic levels, thus generating more accurate predictions. Extensive experiments on popular datasets (e.g., RefCOCO and G-Ref) show that our method achieves consistent improvements over state-of-the-art methods, e.g., about 2% oIoU increase on the validation and testing set of RefCOCO. Especially, CoupAlign has remarkable ability in distinguishing the target from multiple objects of the same class. Code will be available at https://gitee.com/mindspore/models/tree/master/research/cv/CoupAlign.

Despite the success of convolutional neural networks (CNNs) in many academic benchmarks for computer vision tasks, their application in the real-world is still facing fundamental challenges. One of these open problems is the inherent lack of robustness, unveiled by the striking effectiveness of adversarial attacks. Current attack methods are able to manipulate the network's prediction by adding specific but small amounts of noise to the input. In turn, adversarial training (AT) aims to achieve robustness against such attacks and ideally a better model generalization ability by including adversarial samples in the trainingset. However, an in-depth analysis of the resulting robust models beyond adversarial robustness is still pending. In this paper, we empirically analyze a variety of adversarially trained models that achieve high robust accuracies when facing state-of-the-art attacks and we show that AT has an interesting side-effect: it leads to models that are significantly less overconfident with their decisions, even on clean data than non-robust models. Further, our analysis of robust models shows that not only AT but also the model's building blocks (like activation functions and pooling) have a strong influence on the models' prediction confidences. Data & Project website: https://github.com/GeJulia/robustness_confidences_evaluation

We provide a differentially private algorithm for producing synthetic data simultaneously useful for multiple tasks: marginal queries and multitask machine learning (ML). A key innovation in our algorithm is the ability to directly handle numerical features, in contrast to a number of related prior approaches which require numerical features to be first converted into {high cardinality} categorical features via {a binning strategy}. Higher binning granularity is required for better accuracy, but this negatively impacts scalability. Eliminating the need for binning allows us to produce synthetic data preserving large numbers of statistical queries such as marginals on numerical features, and class conditional linear threshold queries. Preserving the latter means that the fraction of points of each class label above a particular half-space is roughly the same in both the real and synthetic data. This is the property that is needed to train a linear classifier in a multitask setting. Our algorithm also allows us to produce high quality synthetic data for mixed marginal queries, that combine both categorical and numerical features. Our method consistently runs 2-5x faster than the best comparable techniques, and provides significant accuracy improvements in both marginal queries and linear prediction tasks for mixed-type datasets.

Hierarchical Reinforcement Learning (HRL) has made notable progress in complex control tasks by leveraging temporal abstraction. However, previous HRL algorithms often suffer from serious data inefficiency as environments get large. The extended components, $i.e.$, goal space and length of episodes, impose a burden on either one or both high-level and low-level policies since both levels share the total horizon of the episode. In this paper, we present a method of Decoupling Horizons Using a Graph in Hierarchical Reinforcement Learning (DHRL) which can alleviate this problem by decoupling the horizons of high-level and low-level policies and bridging the gap between the length of both horizons using a graph. DHRL provides a freely stretchable high-level action interval, which facilitates longer temporal abstraction and faster training in complex tasks. Our method outperforms state-of-the-art HRL algorithms in typical HRL environments. Moreover, DHRL achieves long and complex locomotion and manipulation tasks.

Large-scale language models often learn behaviors that are misaligned with user expectations. Generated text may contain offensive or toxic language, contain significant repetition, or be of a different sentiment than desired by the user. We consider the task of unlearning these misalignments by fine-tuning the language model on signals of what not to do. We introduce Quantized Reward Konditioning (Quark), an algorithm for optimizing a reward function that quantifies an (un)wanted property, while not straying too far from the original model. Quark alternates between (i) collecting samples with the current language model, (ii) sorting them into quantiles based on reward, with each quantile identified by a reward token prepended to the language model’s input, and (iii) using a standard language modeling loss on samples from each quantile conditioned on its reward token, while remaining nearby the original language model via a KL-divergence penalty. By conditioning on a high-reward token at generation time, the model generates text that exhibits less of the unwanted property. For unlearning toxicity, negative sentiment, and repetition, our experiments show that Quark outperforms both strong baselines and state-of-the-art reinforcement learning methods like PPO, while relying only on standard language modeling primitives.

In this paper, we target image-based person-to-person virtual try-on in the presence of diverse poses and large viewpoint variations. Existing methods are restricted in this setting as they estimate garment warping flows mainly based on 2D poses and appearance, which omits the geometric prior of the 3D human body shape. Moreover, current garment warping methods are confined to localized regions, which makes them ineffective in capturing long-range dependencies and results in inferior flows with artifacts. To tackle these issues, we present 3D-aware global correspondences, which are reliable flows that jointly encode global semantic correlations, local deformations, and geometric priors of 3D human bodies. Particularly, given an image pair depicting the source and target person, (a) we first obtain their pose-aware and high-level representations via two encoders, and introduce a coarse-to-fine decoder with multiple refinement modules to predict the pixel-wise global correspondence. (b) 3D parametric human models inferred from images are incorporated as priors to regularize the correspondence refinement process so that our flows can be 3D-aware and better handle variations of pose and viewpoint. (c) Finally, an adversarial generator takes the garment warped by the 3D-aware flow, and the image of the target person as inputs, to synthesize the photo-realistic try-on result. Extensive experiments on public benchmarks and our selected HardPose test set demonstrate the superiority of our method against state-of-the-art try-on approaches.