NeurIPS 2020 Papers

Learning representations of sets of nodes in a graph is crucial for applications ranging from node-role discovery to link prediction and molecule classification. Graph Neural Networks (GNNs) have achieved great success in graph representation learning. However, expressive power of GNNs is limited by the 1-Weisfeiler-Lehman (WL) test and thus GNNs generate identical representations for graph substructures that may in fact be very different. More powerful GNNs, proposed recently by mimicking higher-order-WL tests, only focus on representing entire graphs and they are computationally inefficient as they cannot utilize sparsity of the underlying graph. Here we propose and mathematically analyze a general class of structure-related features, termed Distance Encoding (DE). DE assists GNNs in representing any set of nodes, while providing strictly more expressive power than the 1-WL test. DE captures the distance between the node set whose representation is to be learned and each node in the graph. To capture the distance DE can apply various graph-distance measures such as shortest path distance or generalized PageRank scores. We propose two ways for GNNs to use DEs (1) as extra node features, and (2) as controllers of message aggregation in GNNs. Both approaches can utilize the sparse structure of the underlying graph, which leads to computational efficiency and scalability. We also prove that DE can distinguish node sets embedded in almost all regular graphs where traditional GNNs always fail. We evaluate DE on three tasks over six real networks: structural role prediction, link prediction, and triangle prediction. Results show that our models outperform GNNs without DE by up-to 15\% in accuracy and AUROC. Furthermore, our models also significantly outperform other state-of-the-art methods especially designed for the above tasks.

Continuous deep learning architectures have recently re-emerged as Neural Ordinary Differential Equations (Neural ODEs). This infinite-depth approach theoretically bridges the gap between deep learning and dynamical systems, offering a novel perspective. However, deciphering the inner working of these models is still an open challenge, as most applications apply them as generic black-box modules. In this work we ``open the box'', further developing the continuous-depth formulation with the aim of clarifying the influence of several design choices on the underlying dynamics.

Learning matching costs has been shown to be critical to the success of the state-of-the-art deep stereo matching methods, in which 3D convolutions are applied on a 4D feature volume to learn a 3D cost volume. However, this mechanism has never been employed for the optical flow task. This is mainly due to the significantly increased search dimension in the case of optical flow computation, \ie, a straightforward extension would require dense 4D convolutions in order to process a 5D feature volume, which is computationally prohibitive. This paper proposes a novel solution that is able to bypass the requirement of building a 5D feature volume while still allowing the network to learn suitable matching costs from data. Our key innovation is to decouple the connection between 2D displacements and learn the matching costs at each 2D displacement hypothesis independently, \ie, displacement-invariant cost learning. Specifically, we apply the same 2D convolution-based matching net independently on each 2D displacement hypothesis to learn a 4D cost volume. Moreover, we propose a displacement-aware projection layer to scale the learned cost volume, which reconsiders the correlation between different displacement candidates and mitigates the multi-modal problem in the learned cost volume. The cost volume is then projected to optical flow estimation through a 2D soft-argmin layer. Extensive experiments show that our approach achieves state-of-the-art accuracy on various datasets, and outperforms all published optical flow methods on the Sintel benchmark. The code is available at https://github.com/jytime/DICL-Flow.

We present a novel nonparametric algorithm for symmetry-based disentangling of data manifolds, the Geometric Manifold Component Estimator (GEOMANCER). GEOMANCER provides a partial answer to the question posed by Higgins et al.(2018): is it possible to learn how to factorize a Lie group solely from observations of the orbit of an object it acts on? We show that fully unsupervised factorization of a data manifold is possible

Recent years have seen increasing use of supervised learning methods for segmentation tasks. However, the predictive performance of these algorithms depends on the quality of labels. This problem is particularly pertinent in the medical image domain, where both the annotation cost and inter-observer variability are high. In a typical label acquisition process, different human experts provide their estimates of the ``true'' segmentation labels under the influence of their own biases and competence levels. Treating these noisy labels blindly as the ground truth limits the performance that automatic segmentation algorithms can achieve. In this work, we present a method for jointly learning, from purely noisy observations alone, the reliability of individual annotators and the true segmentation label distributions, using two coupled CNNs. The separation of the two is achieved by encouraging the estimated annotators to be maximally unreliable while achieving high fidelity with the noisy training data. We first define a toy segmentation dataset based on MNIST and study the properties of the proposed algorithm. We then demonstrate the utility of the method on three public medical imaging segmentation datasets with simulated (when necessary) and real diverse annotations: 1) MSLSC (multiple-sclerosis lesions); 2) BraTS (brain tumours); 3) LIDC-IDRI (lung abnormalities). In all cases, our method outperforms competing methods and relevant baselines particularly in cases where the number of annotations is small and the amount of disagreement is large. The experiments also show strong ability to capture the complex spatial characteristics of annotators' mistakes. Our code is available at \url{https://github.com/moucheng2017/Learn

Discriminatively localizing sounding objects in cocktail-party, i.e., mixed sound scenes, is commonplace for humans, but still challenging for machines. In this paper, we propose a two-stage learning framework to perform self-supervised class-aware sounding object localization. First, we propose to learn robust object representations by aggregating the candidate sound localization results in the single source scenes. Then, class-aware object localization maps are generated in the cocktail-party scenarios by referring the pre-learned object knowledge, and the sounding objects are accordingly selected by matching audio and visual object category distributions, where the audiovisual consistency is viewed as the self-supervised signal. Experimental results in both realistic and synthesized cocktail-party videos demonstrate that our model is superior in filtering out silent objects and pointing out the location of sounding objects of different classes. Code is available at https://github.com/DTaoo/Discriminative-Sounding-Objects-Localization.

Signed networks are graphs where edges are annotated with a positive or negative sign, indicating whether an edge interaction is friendly or antagonistic. Signed networks can be used to study a variety of social phenomena, such as mining polarized discussions in social media, or modeling relations of trust and distrust in online review platforms. In this paper we study the problem of detecting $k$ conflicting groups in a signed network. Our premise is that each group is positively connected internally and negatively connected with the other $k-1$ groups. An important aspect of our formulation is that we are not searching for a complete partition of the signed network, instead, we allow other nodes to be neutral with respect to the conflict structure we are searching. As a result, the problem we tackle differs from previously studied problems, such as correlation clustering and $k$-way partitioning. To solve the conflicting-group discovery problem, we derive a novel formulation in which each conflicting group is naturally characterized by the solution to the maximum discrete Rayleigh's quotient (\maxdrq) problem. We present two spectral methods for finding approximate solutions to the \maxdrq problem, which we analyze theoretically. Our experimental evaluation shows that, compared to state-of-the-art baselines, our methods find solutions of higher quality, are faster, and recover ground truth conflicting groups with higher accuracy.

We develop a general approach to distill symbolic representations of a learned deep model by introducing strong inductive biases. We focus on Graph Neural Networks (GNNs). The technique works as follows: we first encourage sparse latent representations when we train a GNN in a supervised setting, then we apply symbolic regression to components of the learned model to extract explicit physical relations. We find the correct known equations, including force laws and Hamiltonians, can be extracted from the neural network. We then apply our method to a non-trivial cosmology example—a detailed dark matter simulation—and discover a new analytic formula which can predict the concentration of dark matter from the mass distribution of nearby cosmic structures. The symbolic expressions extracted from the GNN using our technique also generalized to out-of-distribution-data better than the GNN itself. Our approach offers alternative directions for interpreting neural networks and discovering novel physical principles from the representations they learn.

Reinforcement learning (RL) algorithms update an agent’s parameters according to one of several possible rules, discovered manually through years of research. Automating the discovery of update rules from data could lead to more efficient algorithms, or algorithms that are better adapted to specific environments. Although there have been prior attempts at addressing this significant scientific challenge, it remains an open question whether it is feasible to discover alternatives to fundamental concepts of RL such as value functions and temporal-difference learning. This paper introduces a new meta-learning approach that discovers an entire update rule which includes both

Unsupervised domain adaptation (UDA) for semantic segmentation has been attracting attention recently, as it could be beneficial for various label-scarce real-world scenarios (e.g., robot control, autonomous driving, medical imaging, etc.). Despite the significant progress in this field, current works mainly focus on a single-source single-target setting, which cannot handle more practical settings of multiple targets or even unseen targets. In this paper, we investigate open compound domain adaptation (OCDA), which deals with mixed and novel situations at the same time, for semantic segmentation. We present a novel framework based on three main design principles: discover, hallucinate, and adapt. The scheme first clusters compound target data based on style, discovering multiple latent domains (discover). Then, it hallucinates multiple latent target domains in source by using image-translation (hallucinate). This step ensures the latent domains in the source and the target to be paired. Finally, target-to-source alignment is learned separately between domains (adapt). In high-level, our solution replaces a hard OCDA problem with much easier multiple UDA problems. We evaluate our solution on standard benchmark GTA to C-driving, and achieved new state-of-the-art results.

Deep reinforcement learning can learn effective policies for a wide range of tasks, but is notoriously difficult to use due to instability and sensitivity to hyperparameters. The reasons for this remain unclear. In this paper, we study how RL methods based on bootstrapping-based Q-learning can suffer from a pathological interaction between function approximation and the data distribution used to train the Q-function: with standard supervised learning, online data collection should induce corrective feedback, where new data corrects mistakes in old predictions. With dynamic programming methods like Q-learning, such feedback may be absent. This can lead to potential instability, sub-optimal convergence, and poor results when learning from noisy, sparse or delayed rewards. Based on these observations, we propose a new algorithm, DisCor, which explicitly optimizes for data distributions that can correct for accumulated errors in the value function. DisCor computes a tractable approximation to the distribution that optimally induces corrective feedback, which we show results in reweighting samples based on the estimated accuracy of their target values. Using this distribution for training, DisCor results in substantial improvements in a range of challenging RL settings, such as multi-task learning and learning from noisy reward signals.

Training models with discrete latent variables is challenging due to the difficulty of estimating the gradients accurately. Much of the recent progress has been achieved by taking advantage of continuous relaxations of the system, which are not always available or even possible. The Augment-REINFORCE-Merge (ARM) estimator provides an alternative that, instead of relaxation, uses continuous augmentation. Applying antithetic sampling over the augmenting variables yields a relatively low-variance and unbiased estimator applicable to any model with binary latent variables. However, while antithetic sampling reduces variance, the augmentation process increases variance. We show that ARM can be improved by analytically integrating out the randomness introduced by the augmentation process, guaranteeing substantial variance reduction. Our estimator, DisARM, is simple to implement and has the same computational cost as ARM. We evaluate DisARM on several generative modeling benchmarks and show that it consistently outperforms ARM and a strong independent sample baseline in terms of both variance and log-likelihood. Furthermore, we propose a local version of DisARM designed for optimizing the multi-sample variational bound, and show that it outperforms VIMCO, the current state-of-the-art method.

Graph Neural Networks (GNN) and Variational Autoencoders (VAEs) have been widely used in modeling and generating graphs with latent factors. However there is no clear explanation of what these latent factors are and why they perform well. In this work, we present Dirichlet Graph Variational Autoencoder (DGVAE) with graph cluster memberships as latent factors. Our study connects VAEs based graph generation and balanced graph cut, and provides a new way to understand and improve the internal mechanism of VAEs based graph generation. Specifically, we first interpret the reconstruction term of DGVAE as balanced graph cut in a principled way. Furthermore, motivated by the low pass characteristics in balanced graph cut, we propose a new variant of GNN named Heatts to encode the input graph into cluster memberships. Heatts utilizes the Taylor series for fast computation of Heat kernels and has better low pass characteristics than Graph Convolutional Networks (GCN). Through experiments on graph generation and graph clustering, we demonstrate the effectiveness of our proposed framework.

In this paper, we show that although the minimizers of cross-entropy and related classification losses are off at infinity, network weights learned by gradient flow converge in direction, with an immediate corollary that network predictions, training errors, and the margin distribution also converge. This proof holds for deep homogeneous networks — a broad class of networks allowing for ReLU, max-pooling, linear, and convolutional layers — and we additionally provide empirical support not just close to the theory (e.g., the AlexNet), but also on non-homogeneous networks (e.g., the DenseNet). If the network further has locally Lipschitz gradients, we show that these gradients also converge in direction, and asymptotically align with the gradient flow path, with consequences on margin maximization, convergence of saliency maps, and a few other settings. Our analysis complements and is distinct from the well-known neural tangent and mean-field theories, and in particular makes no requirements on network width and initialization, instead merely requiring perfect classification accuracy. The proof proceeds by developing a theory of unbounded nonsmooth Kurdyka-Łojasiewicz inequalities for functions definable in an o-minimal structure, and is also applicable outside deep learning.

In the light of the fact that the stochastic gradient descent (SGD) often finds a flat minimum valley in the training loss, we propose a novel directional pruning method which searches for a sparse minimizer in or close to that flat region. The proposed pruning method does not require retraining or the expert knowledge on the sparsity level. To overcome the computational formidability of estimating the flat directions, we propose to use a carefully tuned $\ell_1$ proximal gradient algorithm which can provably achieve the directional pruning with a small learning rate after sufficient training. The empirical results demonstrate the promising results of our solution in highly sparse regime (92% sparsity) among many existing pruning methods on the ResNet50 with the ImageNet, while using only a slightly higher wall time and memory footprint than the SGD. Using the VGG16 and the wide ResNet 28x10 on the CIFAR-10 and CIFAR-100, we demonstrate that our solution reaches the same minima valley as the SGD, and the minima found by our solution and the SGD do not deviate in directions that impact the training loss. The code that reproduces the results of this paper is available at https://github.com/donlan2710/gRDA-Optimizer/tree/master/directional_pruning.

Direct optimization (McAllester et al., 2010; Song et al., 2016) is an appealing framework that replaces integration with optimization of a random objective for approximating gradients in models with discrete random variables (Lorberbom et al., 2018). A* sampling (Maddison et al., 2014) is a framework for optimizing such random objectives over large spaces. We show how to combine these techniques to yield a reinforcement learning algorithm that approximates a policy gradient by finding trajectories that optimize a random objective. We call the resulting algorithms \emph{direct policy gradient} (DirPG) algorithms. A main benefit of DirPG algorithms is that they allow the insertion of domain knowledge in the form of upper bounds on return-to-go at training time, like is used in heuristic search, while still directly computing a policy gradient. We further analyze their properties, showing there are cases where DirPG has an exponentially larger probability of sampling informative gradients compared to REINFORCE. We also show that there is a built-in variance reduction technique and that a parameter that was previously viewed as a numerical approximation can be interpreted as controlling risk sensitivity. Empirically, we evaluate the effect of key degrees of freedom and show that the algorithm performs well in illustrative domains compared to baselines.

Despite being the workhorse of deep learning, the backpropagation algorithm is no panacea. It enforces sequential layer updates, thus preventing efficient parallelization of the training process. Furthermore, its biological plausibility is being challenged. Alternative schemes have been devised; yet, under the constraint of synaptic asymmetry, none have scaled to modern deep learning tasks and architectures. Here, we challenge this perspective, and study the applicability of Direct Feedback Alignment (DFA) to neural view synthesis, recommender systems, geometric learning, and natural language processing. In contrast with previous studies limited to computer vision tasks, our findings show that it successfully trains a large range of state-of-the-art deep learning architectures, with performance close to fine-tuned backpropagation. When a larger gap between DFA and backpropagation exists, like in Transformers, we attribute this to a need to rethink common practices for large and complex architectures. At variance with common beliefs, our work supports that challenging tasks can be tackled in the absence of weight transport.

Graph Convolutional Networks (GCNs) have shown promising results in modeling graph-structured data. However, they have difficulty with processing digraphs because of two reasons: 1) transforming directed to undirected graph to guarantee the symmetry of graph Laplacian is not reasonable since it not only misleads message passing scheme to aggregate incorrect weights but also deprives the unique characteristics of digraph structure; 2) due to the fixed receptive field in each layer, GCNs fail to obtain multi-scale features that can boost their performance. In this paper, we theoretically extend spectral-based graph convolution to digraphs and derive a simplified form using personalized PageRank. Specifically, we present the Digraph Inception Convolutional Networks (DiGCN) which utilizes digraph convolution and kth-order proximity to achieve larger receptive fields and learn multi-scale features in digraphs. We empirically show that DiGCN can encode more structural information from digraphs than GCNs and help achieve better performance when generalized to other models. Moreover, experiments on various benchmarks demonstrate its superiority against the state-of-the-art methods.

The rapid proliferation of decentralized learning systems mandates the need for differentially-private cooperative learning. In this paper, we study this in context of the contextual linear bandit: we consider a collection of agents cooperating to solve a common contextual bandit, while ensuring that their communication remains private. For this problem, we devise FedUCB, a multiagent private algorithm for both centralized and decentralized (peer-to-peer) federated learning. We provide a rigorous technical analysis of its utility in terms of regret, improving several results in cooperative bandit learning, and provide rigorous privacy guarantees as well. Our algorithms provide competitive performance both in terms of pseudoregret bounds and empirical benchmark performance in various multi-agent settings.