NeurIPS 2020 Papers

Adversarial training (AT) is one of the most effective defenses against adversarial attacks for deep learning models. In this work, we advocate incorporating the hypersphere embedding (HE) mechanism into the AT procedure by regularizing the features onto compact manifolds, which constitutes a lightweight yet effective module to blend in the strength of representation learning. Our extensive analyses reveal that AT and HE are well coupled to benefit the robustness of the adversarially trained models from several aspects. We validate the effectiveness and adaptability of HE by embedding it into the popular AT frameworks including PGD-AT, ALP, and TRADES, as well as the FreeAT and FastAT strategies. In the experiments, we evaluate our methods under a wide range of adversarial attacks on the CIFAR-10 and ImageNet datasets, which verifies that integrating HE can consistently enhance the model robustness for each AT framework with little extra computation.

Bayesian optimization provides sample-efficient global optimization for a broad range of applications, including automatic machine learning, engineering, physics, and experimental design. We introduce BoTorch, a modern programming framework for Bayesian optimization that combines Monte-Carlo (MC) acquisition functions, a novel sample average approximation optimization approach, auto-differentiation, and variance reduction techniques. BoTorch's modular design facilitates flexible specification and optimization of probabilistic models written in PyTorch, simplifying implementation of new acquisition functions. Our approach is backed by novel theoretical convergence results and made practical by a distinctive algorithmic foundation that leverages fast predictive distributions, hardware acceleration, and deterministic optimization. We also propose a novel "one-shot" formulation of the Knowledge Gradient, enabled by a combination of our theoretical and software contributions. In experiments, we demonstrate the improved sample efficiency of BoTorch relative to other popular libraries.

We present BlockGAN, an image generative model that learns object-aware 3D scene representations directly from unlabelled 2D images. Current work on scene representation learning either ignores scene background or treats the whole scene as one object. Meanwhile, work that considers scene compositionality treats scene objects only as image patches or 2D layers with alpha maps. Inspired by the computer graphics pipeline, we design BlockGAN to learn to first generate 3D features of background and foreground objects, then combine them into 3D features for the whole scene, and finally render them into realistic images. This allows BlockGAN to reason over occlusion and interaction between objects’ appearance, such as shadow and lighting, and provides control over each object’s 3D pose and identity, while maintaining image realism. BlockGAN is trained end-to-end, using only unlabelled single images, without the need for 3D geometry, pose labels, object masks, or multiple views of the same scene. Our experiments show that using explicit 3D features to represent objects allows BlockGAN to learn disentangled representations both in terms of objects (foreground and background) and their properties (pose and identity).

Applying image processing algorithms independently to each video frame often leads to temporal inconsistency in the resulting video. To address this issue, we present a novel and general approach for blind video temporal consistency. Our method is only trained on a pair of original and processed videos directly instead of a large dataset. Unlike most previous methods that enforce temporal consistency with optical flow, we show that temporal consistency can be achieved by training a convolutional network on a video with the Deep Video Prior. Moreover, a carefully designed iteratively reweighted training strategy is proposed to address the challenging multimodal inconsistency problem. We demonstrate the effectiveness of our approach on 7 computer vision tasks on videos. Extensive quantitative and perceptual experiments show that our approach obtains superior performance than state-of-the-art methods on blind video temporal consistency.

We propose a novel method for gradient-based optimization of black-box simulators using differentiable local surrogate models. In fields such as physics and engineering, many processes are modeled with non-differentiable simulators with intractable likelihoods. Optimization of these forward models is particularly challenging, especially when the simulator is stochastic. To address such cases, we introduce the use of deep generative models to iteratively approximate the simulator in local neighborhoods of the parameter space. We demonstrate that these local surrogates can be used to approximate the gradient of the simulator, and thus enable gradient-based optimization of simulator parameters. In cases where the dependence of the simulator on the parameter space is constrained to a low dimensional submanifold, we observe that our method attains minima faster than baseline methods, including Bayesian optimization, numerical optimization and approaches using score function gradient estimators.

Randomized classifiers have been shown to provide a promising approach for achieving certified robustness against adversarial attacks in deep learning. However, most existing methods only leverage Gaussian smoothing noise and only work for $\ell_2$ perturbation. We propose a general framework of adversarial certification with non-Gaussian noise and for more general types of attacks, from a unified \functional optimization perspective. Our new framework allows us to identify a key trade-off between accuracy and robustness via designing smoothing distributions, helping to design new families of non-Gaussian smoothing distributions that work more efficiently for different $\ell_p$ settings, including $\ell_1$, $\ell_2$ and $\ell_\infty$ attacks. Our proposed methods achieve better certification results than previous works and provide a new perspective on randomized smoothing certification.

A convolutional neural network strongly robust to adversarial perturbations at reasonable computational and performance cost has not yet been demonstrated. The primate visual ventral stream seems to be robust to small perturbations in visual stimuli but the underlying mechanisms that give rise to this robust perception are not understood. In this work, we investigate the role of two biologically plausible mechanisms in adversarial robustness. We demonstrate that the non-uniform sampling performed by the primate retina and the presence of multiple receptive fields with a range of receptive field sizes at each eccentricity improve the robustness of neural networks to small adversarial perturbations. We verify that these two mechanisms do not suffer from gradient obfuscation and study their contribution to adversarial robustness through ablation studies.

Learning depends on changes in synaptic connections deep inside the brain. In multilayer networks, these changes are triggered by error signals fed back from the output, generally through a stepwise inversion of the feedforward processing steps. The gold standard for this process --- backpropagation --- works well in artificial neural networks, but is biologically implausible. Several recent proposals have emerged to address this problem, but many of these biologically-plausible schemes are based on learning an independent set of feedback connections. This complicates the assignment of errors to each synapse by making it dependent upon a second learning problem, and by fitting inversions rather than guaranteeing them. Here, we show that feedforward network transformations can be effectively inverted through dynamics. We derive this dynamic inversion from the perspective of feedback control, where the forward transformation is reused and dynamically interacts with fixed or random feedback to propagate error signals during the backward pass. Importantly, this scheme does not rely upon a second learning problem for feedback because accurate inversion is guaranteed through the network dynamics. We map these dynamics onto generic feedforward networks, and show that the resulting algorithm performs well on several supervised and unsupervised datasets. Finally, we discuss potential links between dynamic inversion and second-order optimization. Overall, our work introduces an alternative perspective on credit assignment in the brain, and proposes a special role for temporal dynamics and feedback control during learning.

One paradigm for learning from few labeled examples while making best use of a large amount of unlabeled data is unsupervised pretraining followed by supervised fine-tuning. Although this paradigm uses unlabeled data in a task-agnostic way, in contrast to common approaches to semi-supervised learning for computer vision, we show that it is surprisingly effective for semi-supervised learning on ImageNet. A key ingredient of our approach is the use of big (deep and wide) networks during pretraining and fine-tuning. We find that, the fewer the labels, the more this approach (task-agnostic use of unlabeled data) benefits from a bigger network. After fine-tuning, the big network can be further improved and distilled into a much smaller one with little loss in classification accuracy by using the unlabeled examples for a second time, but in a task-specific way. The proposed semi-supervised learning algorithm can be summarized in three steps: unsupervised pretraining of a big ResNet model using SimCLRv2, supervised fine-tuning on a few labeled examples, and distillation with unlabeled examples for refining and transferring the task-specific knowledge. This procedure achieves 73.9% ImageNet top-1 accuracy with just 1% of the labels ($\le$13 labeled images per class) using ResNet-50, a 10X improvement in label efficiency over the previous state-of-the-art. With 10% of labels, ResNet-50 trained with our method achieves 77.5% top-1 accuracy, outperforming standard supervised training with all of the labels.

Transformers-based models, such as BERT, have been one of the most successful deep learning models for NLP. Unfortunately, one of their core limitations is the quadratic dependency (mainly in terms of memory) on the sequence length due to their full attention mechanism. To remedy this, we propose, BigBird, a sparse attention mechanism that reduces this quadratic dependency to linear. We show that BigBird is a universal approximator of sequence functions and is Turing complete, thereby preserving these properties of the quadratic, full attention model. Along the way, our theoretical analysis reveals some of the benefits of having $O(1)$ global tokens (such as CLS), that attend to the entire sequence as part of the sparse attention mechanism. The proposed sparse attention can handle sequences of length up to 8x of what was previously possible using similar hardware. As a consequence of the capability to handle longer context, BigBird drastically improves performance on various NLP tasks such as question answering and summarization. We also propose novel applications to genomics data.

Incorporating the natural document-sentence-word structure into hierarchical Bayesian modeling, we propose convolutional Poisson gamma dynamical systems (PGDS) that introduce not only word-level probabilistic convolutions, but also sentence-level stochastic temporal transitions. With word-level convolutions capturing phrase-level topics and sentence-level transitions capturing how the topic usages evolve over consecutive sentences, we aggregate the topic proportions of all sentences of a document as its feature representation. To consider not only forward but also backward sentence-level information transmissions, we further develop a bidirectional convolutional PGDS to incorporate the full contextual information to represent each sentence. For efficient inference, we construct a convolutional-recurrent inference network, which provides both sentence-level and document-level representations, and introduce a hybrid Bayesian inference scheme combining stochastic-gradient MCMC and amortized variational inference. Experimental results on a variety of document corpora demonstrate that the proposed models can extract expressive multi-level latent representations, including interpretable phrase-level topics and sentence-level temporal transitions as well as discriminative document-level features, achieving state-of-the-art document categorization performance while being memory and computation efficient.

Conditional stochastic optimization covers a variety of applications ranging from invariant learning and causal inference to meta-learning. However, constructing unbiased gradient estimators for such problems is challenging due to the composition structure. As an alternative, we propose a biased stochastic gradient descent (BSGD) algorithm and study the bias-variance tradeoff under different structural assumptions. We establish the sample complexities of BSGD for strongly convex, convex, and weakly convex objectives under smooth and non-smooth conditions. Our lower bound analysis shows that the sample complexities of BSGD cannot be improved for general convex objectives and nonconvex objectives except for smooth nonconvex objectives with Lipschitz continuous gradient estimator. For this special setting, we propose an accelerated algorithm called biased SpiderBoost (BSpiderBoost) that matches the lower bound complexity. We further conduct numerical experiments on invariant logistic regression and model-agnostic meta-learning to illustrate the performance of BSGD and BSpiderBoost.

Score matching (SM) provides a compelling approach to learn energy-based models (EBMs) by avoiding the calculation of partition function. However, it remains largely open to learn energy-based latent variable models (EBLVMs), except some special cases. This paper presents a bi-level score matching (BiSM) method to learn EBLVMs with general structures by reformulating SM as a bi-level optimization problem. The higher level introduces a variational posterior of the latent variables and optimizes a modified SM objective, and the lower level optimizes the variational posterior to fit the true posterior. To solve BiSM efficiently, we develop a stochastic optimization algorithm with gradient unrolling. Theoretically, we analyze the consistency of BiSM and the convergence of the stochastic algorithm. Empirically, we show the promise of BiSM in Gaussian restricted Boltzmann machines and highly nonstructural EBLVMs parameterized by deep convolutional neural networks. BiSM is comparable to the widely adopted contrastive divergence and SM methods when they are applicable; and can learn complex EBLVMs with intractable posteriors to generate natural images.

Deep Gaussian Processes learn probabilistic data representations for supervised learning by cascading multiple Gaussian Processes. While this model family promises flexible predictive distributions, exact inference is not tractable. Approximate inference techniques trade off the ability to closely resemble the posterior distribution against speed of convergence and computational efficiency. We propose a novel Gaussian variational family that allows for retaining covariances between latent processes while achieving fast convergence by marginalising out all global latent variables. After providing a proof of how this marginalisation can be done for general covariances, we restrict them to the ones we empirically found to be most important in order to also achieve computational efficiency. We provide an efficient implementation of our new approach and apply it to several benchmark datasets. It yields excellent results and strikes a better balance between accuracy and calibrated uncertainty estimates than its state-of-the-art alternatives.

A central problem in cognitive science and behavioural neuroscience as well as in machine learning and artificial intelligence research is to ascertain whether two or more decision makers---be they brains or algorithms---use the same strategy. Accuracy alone cannot distinguish between strategies: two systems may achieve similar accuracy with very different strategies. The need to differentiate beyond accuracy is particularly pressing if two systems are at or near ceiling performance, like Convolutional Neural Networks (CNNs) and humans on visual object recognition. Here we introduce trial-by-trial error consistency, a quantitative analysis for measuring whether two decision making systems systematically make errors on the same inputs. Making consistent errors on a trial-by-trial basis is a necessary condition if we want to ascertain similar processing strategies between decision makers. Our analysis is applicable to compare algorithms with algorithms, humans with humans, and algorithms with humans. When applying error consistency to visual object recognition we obtain three main findings: (1.) Irrespective of architecture, CNNs are remarkably consistent with one another. (2.) The consistency between CNNs and human observers, however, is little above what can be expected by chance alone---indicating that humans and CNNs are likely implementing very different strategies. (3.) CORnet-S, a recurrent model termed the "current best model of the primate ventral visual stream", fails to capture essential characteristics of human behavioural data and behaves essentially like a standard purely feedforward ResNet-50 in our analysis; highlighting that certain behavioural failure cases are not limited to feedforward models. Taken together, error consistency analysis suggests that the strategies used by human and machine vision are still very different---but we envision our general-purpose error consistency analysis to serve as a fruitful tool for quantifying future progress.

Over-parametrization is an important technique in training neural networks. In both theory and practice, training a larger network allows the optimization algorithm to avoid bad local optimal solutions. In this paper we study a closely related tensor decomposition problem: given an $l$-th order tensor in $(R^d)^{\otimes l}$ of rank $r$ (where $r\ll d$), can variants of gradient descent find a rank $m$ decomposition where $m > r$? We show that in a lazy training regime (similar to the NTK regime for neural networks) one needs at least $m = \Omega(d^{l-1})$, while a variant of gradient descent can find an approximate tensor when $m = O^*(r^{2.5l}\log d)$. Our results show that gradient descent on over-parametrized objective could go beyond the lazy training regime and utilize certain low-rank structure in the data.

As predictive models are increasingly being deployed in high-stakes decision-making, there has been a lot of interest in developing algorithms which can provide recourses to affected individuals. While developing such tools is important, it is even more critical to analyze and interpret a predictive model, and vet it thoroughly to ensure that the recourses it offers are meaningful and non-discriminatory before it is deployed in the real world. To this end, we propose a novel model agnostic framework called Actionable Recourse Summaries (AReS) to construct global counterfactual explanations which provide an interpretable and accurate summary of recourses for the entire population. We formulate a novel objective which simultaneously optimizes for correctness of the recourses and interpretability of the explanations, while minimizing overall recourse costs across the entire population. More specifically, our objective enables us to learn, with optimality guarantees on recourse correctness, a small number of compact rule sets each of which capture recourses for well defined subpopulations within the data. We also demonstrate theoretically that several of the prior approaches proposed to generate recourses for individuals are special cases of our framework. Experimental evaluation with real world datasets and user studies demonstrate that our framework can provide decision makers with a comprehensive overview of recourses corresponding to any black box model, and consequently help detect undesirable model biases and discrimination.

We investigate the representation power of graph neural networks in the semi-supervised node classification task under heterophily or low homophily, i.e., in networks where connected nodes may have different class labels and dissimilar features. Many popular GNNs fail to generalize to this setting, and are even outperformed by models that ignore the graph structure (e.g., multilayer perceptrons). Motivated by this limitation, we identify a set of key designs—ego- and neighbor-embedding separation, higher-order neighborhoods, and combination of intermediate representations—that boost learning from the graph structure under heterophily. We combine them into a graph neural network, H2GCN, which we use as the base method to empirically evaluate the effectiveness of the identified designs. Going beyond the traditional benchmarks with strong homophily, our empirical analysis shows that the identified designs increase the accuracy of GNNs by up to 40% and 27% over models without them on synthetic and real networks with heterophily, respectively, and yield competitive performance under homophily.

Incorporating relational reasoning into neural networks has greatly expanded their capabilities and scope. One defining trait of relational reasoning is that it operates on a set of entities, as opposed to standard vector representations. Existing end-to-end approaches for relational reasoning typically extract entities from inputs by directly interpreting the latent feature representations as a set. We show that these approaches do not respect set permutational invariance and thus have fundamental representational limitations. To resolve this limitation, we propose a simple and general network module called Set Refiner Network (SRN). We first use synthetic image experiments to demonstrate how our approach effectively decomposes objects without explicit supervision. Then, we insert our module into existing relational reasoning models and show that respecting set invariance leads to substantial gains in prediction performance and robustness on several relational reasoning tasks. Code can be found at github.com/CUAI/BetterSetRepresentations.