NeurIPS 2020 Papers

In today’s clinical practice, magnetic resonance imaging (MRI) is routinely accelerated through subsampling of the associated Fourier domain. Currently, the construction of these subsampling strategies - known as experimental design - relies primarily on heuristics. We propose to learn experimental design strategies for accelerated MRI with policy gradient methods. Unexpectedly, our experiments show that a simple greedy approximation of the objective leads to solutions nearly on-par with the more general non-greedy approach. We offer a partial explanation for this phenomenon rooted in greater variance in the non-greedy objective's gradient estimates, and experimentally verify that this variance hampers non-greedy models in adapting their policies to individual MR images. We empirically show that this adaptivity is key to improving subsampling designs.

We introduce an approach to training a given compact network. To this end, we leverage over-parameterization, which typically improves both neural network optimization and generalization. Specifically, we propose to expand each linear layer of the compact network into multiple consecutive linear layers, without adding any nonlinearity. As such, the resulting expanded network, or ExpandNet, can be contracted back to the compact one algebraically at inference. In particular, we introduce two convolutional expansion strategies and demonstrate their benefits on several tasks, including image classification, object detection, and semantic segmentation. As evidenced by our experiments, our approach outperforms both training the compact network from scratch and performing knowledge distillation from a teacher. Furthermore, our linear over-parameterization empirically reduces gradient confusion during training and improves the network generalization.

We introduce Exemplar VAEs, a family of generative models that bridge the gap between parametric and non-parametric, exemplar based generative models. Exemplar VAE is a variant of VAE with a non-parametric latent prior based on a Parzen window estimator. To sample from it, one first draws a random exemplar from a training set, then stochastically transforms that exemplar into a latent code and a new observation. We propose retrieval augmented training (RAT) as a way to speed up Exemplar VAE training by using approximate nearest neighbor search in the latent space to define a lower bound on log marginal likelihood. To enhance generalization, model parameters are learned using exemplar leave-one-out and subsampling. Experiments demonstrate the effectiveness of Exemplar VAEs on density estimation and representation learning. Importantly, generative data augmentation using Exemplar VAEs on permutation invariant MNIST and Fashion MNIST reduces classification error from 1.17% to 0.69% and from 8.56% to 8.16%.

We consider the problem of wisely using a limited budget to label a small subset of a large unlabeled dataset. For example, consider the NLP problem of word sense disambiguation. For any word, we have a set of candidate labels from a knowledge base, but the label set is not necessarily representative of what occurs in the data: there may exist labels in the knowledge base that very rarely occur in the corpus because the sense is rare in modern English; and conversely there may exist true labels that do not exist in our knowledge base. Our aim is to obtain a classifier that performs as well as possible on examples of each “common class” that occurs with frequency above a given threshold in the unlabeled set while annotating as few examples as possible from “rare classes” whose labels occur with less than this frequency. The challenge is that we are not informed which labels are common and which are rare, and the true label distribution may exhibit extreme skew. We describe an active learning approach that (1) explicitly searches for rare classes by leveraging the contextual embedding spaces provided by modern language models, and (2) incorporates a stopping rule that ignores classes once we prove that they occur below our target threshold with high probability. We prove that our algorithm only costs logarithmically more than a hypothetical approach that knows all true label frequencies and show experimentally that incorporating automated search can significantly reduce the number of samples needed to reach target accuracy levels.

Reasoning over an instance composed of a set of vectors, like a point cloud, requires that one accounts for intra-set dependent features among elements. However, since such instances are unordered, the elements' features should remain unchanged when the input's order is permuted. This property, permutation equivariance, is a challenging constraint for most neural architectures. While recent work has proposed global pooling and attention-based solutions, these may be limited in the way that intradependencies are captured in practice. In this work we propose a more general formulation to achieve permutation equivariance through ordinary differential equations (ODE). Our proposed module, Exchangeable Neural ODE (ExNODE), can be seamlessly applied for both discriminative and generative tasks. We also extend set modeling in the temporal dimension and propose a VAE based model for temporal set modeling. Extensive experiments demonstrate the efficacy of our method over strong baselines.

The local Lipschitz constant of a neural network is a useful metric with applications in robustness, generalization, and fairness evaluation. We provide novel analytic results relating the local Lipschitz constant of nonsmooth vector-valued functions to a maximization over the norm of the generalized Jacobian. We present a sufficient condition for which backpropagation always returns an element of the generalized Jacobian, and reframe the problem over this broad class of functions. We show strong inapproximability results for estimating Lipschitz constants of ReLU networks, and then formulate an algorithm to compute these quantities exactly. We leverage this algorithm to evaluate the tightness of competing Lipschitz estimators and the effects of regularized training on the Lipschitz constant.

Double descent refers to the phase transition that is exhibited by the generalization error of unregularized learning models when varying the ratio between the number of parameters and the number of training samples. The recent success of highly over-parameterized machine learning models such as deep neural networks has motivated a theoretical analysis of the double descent phenomenon in classical models such as linear regression which can also generalize well in the over-parameterized regime. We provide the first exact non-asymptotic expressions for double descent of the minimum norm linear estimator. Our approach involves constructing a special determinantal point process which we call surrogate random design, to replace the standard i.i.d. design of the training sample. This surrogate design admits exact expressions for the mean squared error of the estimator while preserving the key properties of the standard design. We also establish an exact implicit regularization result for over-parameterized training samples. In particular, we show that, for the surrogate design, the implicit bias of the unregularized minimum norm estimator precisely corresponds to solving a ridge-regularized least squares problem on the population distribution. In our analysis we introduce a new mathematical tool of independent interest: the class of random matrices for which determinant commutes with expectation.

We study the cluster recovery problem in the semi-supervised active clustering framework. Given a finite set of input points, and an oracle revealing whether any two points lie in the same cluster, our goal is to recover all clusters exactly using as few queries as possible. To this end, we relax the spherical $k$-means cluster assumption of Ashtiani et al.\ to allow for arbitrary ellipsoidal clusters with margin. This removes the assumption that the clustering is center-based (i.e., defined through an optimization problem), and includes all those cases where spherical clusters are individually transformed by any combination of rotations, axis scalings, and point deletions. We show that, even in this much more general setting, it is still possible to recover the latent clustering exactly using a number of queries that scales only logarithmically with the number of input points. More precisely, we design an algorithm that, given $n$ points to be partitioned into $k$ clusters, uses $O(k^3 \ln k \ln n)$ oracle queries and $\widetilde{O}(kn + k^3)$ time to recover the clustering with zero misclassification error. The $O(\cdot)$ notation hides an exponential dependence on the dimensionality of the clusters, which we show to be necessary thus characterizing the query complexity of the problem. Our algorithm is simple, easy to implement, and can also learn the clusters using low-stretch separators, a class of ellipsoids with additional theoretical guarantees. Experiments on large synthetic datasets confirm that we can reconstruct clusterings exactly and efficiently.

Normalization layers and activation functions are fundamental components in deep networks and typically co-locate with each other. Here we propose to design them using an automated approach. Instead of designing them separately, we unify them into a single tensor-to-tensor computation graph, and evolve its structure starting from basic mathematical functions. Examples of such mathematical functions are addition, multiplication and statistical moments. The use of low-level mathematical functions, in contrast to the use of high-level modules in mainstream NAS, leads to a highly sparse and large search space which can be challenging for search methods. To address the challenge, we develop efficient rejection protocols to quickly filter out candidate layers that do not work well. We also use multi-objective evolution to optimize each layer's performance across many architectures to prevent overfitting. Our method leads to the discovery of EvoNorms, a set of new normalization-activation layers with novel, and sometimes surprising structures that go beyond existing design patterns. For example, some EvoNorms do not assume that normalization and activation functions must be applied sequentially, nor need to center the feature maps, nor require explicit activation functions. Our experiments show that EvoNorms work well on image classification models including ResNets, MobileNets and EfficientNets but also transfer well to Mask R-CNN with FPN/SpineNet for instance segmentation and to BigGAN for image synthesis, outperforming BatchNorm and GroupNorm based layers in many cases.

The ability to perform effective planning is crucial for building an instruction-following agent. When navigating through a new environment, an agent is challenged with (1) connecting the natural language instructions with its progressively growing knowledge of the world; and (2) performing long-range planning and decision making in the form of effective exploration and error correction. Current methods are still limited on both fronts despite extensive efforts. In this paper, we introduce Evolving Graphical Planner (EGP), a module that allows global planning for navigation based on raw sensory input. The module dynamically constructs a graphical representation, generalizes the local action space to allow for more flexible decision making, and performs efficient planning on a proxy representation. We demonstrate our model on a challenging Vision-and-Language Navigation (VLN) task with photorealistic images, and achieve superior performance compared to previous navigation architectures. Concretely, we achieve 53% success rate on the test split of Room-to-Room navigation task (Anderson et al.) through pure imitation learning, outperforming previous architectures by up to 5%.

Multi-agent interacting systems are prevalent in the world, from purely physical systems to complicated social dynamic systems. In many applications, effective understanding of the situation and accurate trajectory prediction of interactive agents play a significant role in downstream tasks, such as decision making and planning. In this paper, we propose a generic trajectory forecasting framework (named EvolveGraph) with explicit relational structure recognition and prediction via latent interaction graphs among multiple heterogeneous, interactive agents. Considering the uncertainty of future behaviors, the model is designed to provide multi-modal prediction hypotheses. Since the underlying interactions may evolve even with abrupt changes, and different modalities of evolution may lead to different outcomes, we address the necessity of dynamic relational reasoning and adaptively evolving the interaction graphs. We also introduce a double-stage training pipeline which not only improves training efficiency and accelerates convergence, but also enhances model performance. The proposed framework is evaluated on both synthetic physics simulations and multiple real-world benchmark datasets in various areas. The experimental results illustrate that our approach achieves state-of-the-art performance in terms of prediction accuracy.

Discrete latent spaces in variational autoencoders have been shown to effectively capture the data distribution for many real-world problems such as natural language understanding, human intent prediction, and visual scene representation. However, discrete latent spaces need to be sufficiently large to capture the complexities of real-world data, rendering downstream tasks computationally challenging. For instance, performing motion planning in a high-dimensional latent representation of the environment could be intractable. We consider the problem of sparsifying the discrete latent space of a trained conditional variational autoencoder, while preserving its learned multimodality. As a post hoc latent space reduction technique, we use evidential theory to identify the latent classes that receive direct evidence from a particular input condition and filter out those that do not. Experiments on diverse tasks, such as image generation and human behavior prediction, demonstrate the effectiveness of our proposed technique at reducing the discrete latent sample space size of a model while maintaining its learned multimodality.

Recent voxel-based 3D object detectors for autonomous vehicles learn point cloud representations either from bird eye view (BEV) or range view (RV, a.k.a. the perspective view). However, each view has its own strengths and weaknesses. In this paper, we present a novel framework to unify and leverage the benefits from both BEV and RV. The widely-used cuboid-shaped voxels in Cartesian coordinate system only benefit learning BEV feature map. Therefore, to enable learning both BEV and RV feature maps, we introduce Hybrid-Cylindrical-Spherical voxelization. Our findings show that simply adding detection on another view as auxiliary supervision will lead to poor performance. We proposed a pair of cross-view transformers to transform the feature maps into the other view and introduce cross-view consistency loss on them. Comprehensive experiments on the challenging NuScenes Dataset validate the effectiveness of our proposed method by virtue of joint optimization and complementary information on both views. Remarkably, our approach achieved mAP of 55.8%, outperforming all published approaches by at least 3% in overall performance and up to 16.5% in safety-crucial categories like cyclist.

Part of

Interpretability of machine learning models is critical to scientific understanding, AI safety, as well as debugging. Attribution is one approach to interpretability, which highlights input dimensions that are influential to a neural network’s prediction. Evaluation of these methods is largely qualitative for image and text models, because acquiring ground truth attributions requires expensive and unreliable human judgment. Attribution has been little studied for graph neural networks (GNNs), a model class of growing importance that makes predictions on arbitrarily-sized graphs. In this work we adapt commonly-used attribution methods for GNNs and quantitatively evaluate them using computable ground-truths that are objective and challenging to learn. We make concrete recommendations for which attribution methods to use, and provide the data and code for our benchmarking suite. Rigorous and open source benchmarking of attribution methods in graphs could enable new methods development and broader use of attribution in real-world ML tasks.

In this paper, we study the problem of learning the skill distribution of a population of agents from observations of pairwise games in a tournament. These games are played among randomly drawn agents from the population. The agents in our model can be individuals, sports teams, or Wall Street fund managers. Formally, we postulate that the likelihoods of outcomes of games are governed by the parametric Bradley-Terry-Luce (or multinomial logit) model, where the probability of an agent beating another is the ratio between its skill level and the pairwise sum of skill levels, and the skill parameters are drawn from an unknown, non-parametric skill density of interest. The problem is, in essence, to learn a distribution from noisy, quantized observations. We propose a surprisingly simple and tractable algorithm that learns the skill density with near-optimal minimax mean squared error scaling as $n^{-1+\varepsilon}$, for any $\varepsilon>0$, so long as the density is smooth. Our approach brings together prior work on learning skill parameters from pairwise comparisons with kernel density estimation from non-parametric statistics. Furthermore, we prove information theoretic lower bounds which establish minimax optimality of the skill parameter estimation technique used in our algorithm. These bounds utilize a continuum version of Fano's method along with a careful covering argument. We apply our algorithm to various soccer leagues and world cups, cricket world cups, and mutual funds. We find that the entropy of a learnt distribution provides a quantitative measure of skill, which in turn provides rigorous explanations for popular beliefs about perceived qualities of sporting events, e.g., soccer league rankings. Finally, we apply our method to assess the skill distributions of mutual funds. Our results shed light on the abundance of low quality funds prior to the Great Recession of 2008, and the domination of the industry by more skilled funds after the financial crisis.

Missing Not At Random (MNAR) values where the probability of having missing data may depend on the missing value itself, are notoriously difficult to account for in analyses, although very frequent in the data. One solution to handle MNAR data is to specify a model for the missing data mechanism, which makes inference or imputation tasks more complex. Furthermore, this implies a strong \textit{a priori} on the parametric form of the distribution. However, some works have obtained guarantees on the estimation of parameters in the presence of MNAR data, without specifying the distribution of missing data \citep{mohan2018estimation, tang2003analysis}. This is very useful in practice, but is limited to simple cases such as few self-masked MNAR variables in data generated according to linear regression models. We continue this line of research, but extend it to a more general MNAR mechanism, in a more general model of the probabilistic principal component analysis (PPCA), \textit{i.e.}, a low-rank model with random effects. We prove identifiability of the PPCA parameters. We then propose an estimation of the loading coefficients and a data imputation method. They are based on estimators of means, variances and covariances of missing variables, for which consistency is discussed. These estimators have the great advantage of being calculated using only the observed information, leveraging the underlying low-rank structure of the data. We illustrate the relevance of the method with numerical experiments on synthetic data and also on two datasets, one collected from a medical register and the other one from a recommendation system.

Exponential bounds on the estimation error are given for the plug-in estimator of weighted areas under the ROC curve. The bounds hold for single score functions and uniformly over classes of functions, whose complexity can be controlled by Gaussian or Rademacher averages. The results justify learning algorithms which select score functions to maximize the empirical partial area under the curve (pAUC). They also illustrate the use of some recent advances in the theory of nonlinear empirical processes.

While much attention has been given to the problem of estimating the effect of discrete interventions from observational data, relatively little work has been done in the setting of continuous-valued interventions, such as treatments associated with a dosage parameter. In this paper, we tackle this problem by building on a modification of the generative adversarial networks (GANs) framework. Our model, SCIGAN, is flexible and capable of simultaneously estimating counterfactual outcomes for several different continuous interventions. The key idea is to use a significantly modified GAN model to learn to generate counterfactual outcomes, which can then be used to learn an inference model, using standard supervised methods, capable of estimating these counterfactuals for a new sample. To address the challenges presented by shifting to continuous interventions, we propose a novel architecture for our discriminator - we build a hierarchical discriminator that leverages the structure of the continuous intervention setting. Moreover, we provide theoretical results to support our use of the GAN framework and of the hierarchical discriminator. In the experiments section, we introduce a new semi-synthetic data simulation for use in the continuous intervention setting and demonstrate improvements over the existing benchmark models.