NeurIPS 2020 Papers

Recommending the best course of action for an individual is a major application of individual-level causal effect estimation. This application is often needed in safety-critical domains such as healthcare, where estimating and communicating uncertainty to decision-makers is crucial. We introduce a practical approach for integrating uncertainty estimation into a class of state-of-the-art neural network methods used for individual-level causal estimates. We show that our methods enable us to deal gracefully with situations of "no-overlap", common in high-dimensional data, where standard applications of causal effect approaches fail. Further, our methods allow us to handle covariate shift, where the train and test distributions differ, common when systems are deployed in practice. We show that when such a covariate shift occurs, correctly modeling uncertainty can keep us from giving overconfident and potentially harmful recommendations. We demonstrate our methodology with a range of state-of-the-art models. Under both covariate shift and lack of overlap, our uncertainty-equipped methods can alert decision makers when predictions are not to be trusted while outperforming standard methods that use the propensity score to identify lack of overlap.

Neural architecture search (NAS) aims to produce the optimal sparse solution from a high-dimensional space spanned by all candidate connections. Current gradient-based NAS methods commonly ignore the constraint of sparsity in the search phase, but project the optimized solution onto a sparse one by post-processing. As a result, the dense super-net for search is inefficient to train and has a gap with the projected architecture for evaluation. In this paper, we formulate neural architecture search as a sparse coding problem. We perform the differentiable search on a compressed lower-dimensional space that has the same validation loss as the original sparse solution space, and recover an architecture by solving the sparse coding problem. The differentiable search and architecture recovery are optimized in an alternate manner. By doing so, our network for search at each update satisfies the sparsity constraint and is efficient to train. In order to also eliminate the depth and width gap between the network in search and the target-net in evaluation, we further propose a method to search and evaluate in one stage under the target-net settings. When training finishes, architecture variables are absorbed into network weights. Thus we get the searched architecture and optimized parameters in a single run. In experiments, our two-stage method on CIFAR-10 requires only 0.05 GPU-day for search. Our one-stage method produces state-of-the-art performances on both CIFAR-10 and ImageNet at the cost of only evaluation time.

We introduce a framework for designing primal methods under the decentralized optimization setting where local functions are smooth and strongly convex. Our approach consists of approximately solving a sequence of sub-problems induced by the accelerated augmented Lagrangian method, thereby providing a systematic way for deriving several well-known decentralized algorithms including EXTRA and SSDA. When coupled with accelerated gradient descent, our framework yields a novel primal algorithm whose convergence rate is optimal and matched by recently derived lower bounds. We provide experimental results that demonstrate the effectiveness of the proposed algorithm on highly ill-conditioned problems.

Intra-saliency and inter-saliency cues have been extensively studied for co-saliency detection (Co-SOD). Model-based methods produce coarse Co-SOD results due to hand-crafted intra- and inter-saliency features. Current data-driven models exploit inter-saliency cues, but undervalue the potential power of intra-saliency cues. In this paper, we propose an Intra-saliency Correlation Network (ICNet) to extract intra-saliency cues from the single image saliency maps (SISMs) predicted by any off-the-shelf SOD method, and obtain inter-saliency cues by correlation techniques. Specifically, we adopt normalized masked average pooling (NMAP) to extract latent intra-saliency categories from the SISMs and semantic features as intra cues. Then we employ a correlation fusion module (CFM) to obtain inter cues by exploiting correlations between the intra cues and single-image features. To improve Co-SOD performance, we propose a category-independent rearranged self-correlation feature (RSCF) strategy. Experiments on three benchmarks show that our ICNet outperforms previous state-of-the-art methods on Co-SOD. Ablation studies validate the effectiveness of our contributions. The PyTorch code is available at https://github.com/blanclist/ICNet.

We consider the identifiability theory of probabilistic models and establish sufficient conditions under which the representations learnt by a very broad family of conditional energy-based models are unique in function space, up to a simple transformation. In our model family, the energy function is the dot-product between two feature extractors, one for the dependent variable, and one for the conditioning variable. We show that under mild conditions, the features are unique up to scaling and permutation. Our results extend recent developments in nonlinear ICA, and in fact, they lead to an important generalization of ICA models. In particular, we show that our model can be used for the estimation of the components in the framework of Independently Modulated Component Analysis (IMCA), a new generalization of nonlinear ICA that relaxes the independence assumption. A thorough empirical study show that representations learnt by our model from real-world image datasets are identifiable, and improve performance in transfer learning and semi-supervised learning tasks.

Feature attribution (FA), or the assignment of class-relevance to different locations in an image, is important for many classification problems but is particularly crucial within the neuroscience domain, where accurate mechanistic models of behaviours, or disease, require knowledge of all features discriminative of a trait. At the same time, predicting class relevance from brain images is challenging as phenotypes are typically heterogeneous, and changes occur against a background of significant natural variation. Here, we present a novel framework for creating class specific FA maps through image-to-image translation. We propose the use of a VAE-GAN to explicitly disentangle class relevance from background features for improved interpretability properties, which results in meaningful FA maps. We validate our method on 2D and 3D brain image datasets of dementia (ADNI dataset), ageing (UK Biobank), and (simulated) lesion detection. We show that FA maps generated by our method outperform baseline FA methods when validated against ground truth. More significantly, our approach is the first to use latent space sampling to support exploration of phenotype variation.

The infinite-depth paradigm pioneered by Neural ODEs has launched a renaissance in the search for novel dynamical system-inspired deep learning primitives; however, their utilization in problems of non-trivial size has often proved impossible due to poor computational scalability. This work paves the way for scalable Neural ODEs with time-to-prediction comparable to traditional discrete networks. We introduce hypersolvers, neural networks designed to solve ODEs with low overhead and theoretical guarantees on accuracy. The synergistic combination of hypersolvers and Neural ODEs allows for cheap inference and unlocks a new frontier for practical application of continuous-depth models. Experimental evaluations on standard benchmarks, such as sampling for continuous normalizing flows, reveal consistent pareto efficiency over classical numerical methods.

Ensembles over neural network weights trained from different random initialization, known as deep ensembles, achieve state-of-the-art accuracy and calibration. The recently introduced batch ensembles provide a drop-in replacement that is more parameter efficient. In this paper, we design ensembles not only over weights, but over hyperparameters to improve the state of the art in both settings. For best performance independent of budget, we propose hyper-deep ensembles, a simple procedure that involves a random search over different hyperparameters, themselves stratified across multiple random initializations. Its strong performance highlights the benefit of combining models with both weight and hyperparameter diversity. We further propose a parameter efficient version, hyper-batch ensembles, which builds on the layer structure of batch ensembles and self-tuning networks. The computational and memory costs of our method are notably lower than typical ensembles. On image classification tasks, with MLP, LeNet, ResNet 20 and Wide ResNet 28-10 architectures, we improve upon both deep and batch ensembles.

We develop a novel and single-loop variance-reduced algorithm to solve a class of stochastic nonconvex-convex minimax problems involving a nonconvex-linear objective function, which has various applications in different fields such as ma- chine learning and robust optimization. This problem class has several compu- tational challenges due to its nonsmoothness, nonconvexity, nonlinearity, and non-separability of the objective functions. Our approach relies on a new combi- nation of recent ideas, including smoothing and hybrid biased variance-reduced techniques. Our algorithm and its variants can achieve $\mathcal{O}(T^{-2/3})$-convergence rate and the best-known oracle complexity under standard assumptions, where T is the iteration counter. They have several computational advantages compared to exist- ing methods such as simple to implement and less parameter tuning requirements. They can also work with both single sample or mini-batch on derivative estimators, and with constant or diminishing step-sizes. We demonstrate the benefits of our algorithms over existing methods through two numerical examples, including a nonsmooth and nonconvex-non-strongly concave minimax model.

A recent Graph Neural Network (GNN) approach for learning to branch has been shown to successfully reduce the running time of branch-and-bound algorithms for Mixed Integer Linear Programming (MILP). While the GNN relies on a GPU for inference, MILP solvers are purely CPU-based. This severely limits its application as many practitioners may not have access to high-end GPUs. In this work, we ask two key questions. First, in a more realistic setting where only a CPU is available, is the GNN model still competitive? Second, can we devise an alternate computationally inexpensive model that retains the predictive power of the GNN architecture? We answer the first question in the negative, and address the second question by proposing a new hybrid architecture for efficient branching on CPU machines. The proposed architecture combines the expressive power of GNNs with computationally inexpensive multi-layer perceptrons (MLP) for branching. We evaluate our methods on four classes of MILP problems, and show that they lead to up to 26% reduction in solver running time compared to state-of-the-art methods without a GPU, while extrapolating to harder problems than it was trained on. The code for this project is publicly available at https://github.com/pg2455/Hybrid-learn2branch.

In this paper, we investigate how L2 normalisation affects the back-propagated descriptor gradients during training. Based on our observations, we propose HyNet, a new local descriptor that leads to state-of-the-art results in matching. HyNet introduces a hybrid similarity measure for triplet margin loss, a regularisation term constraining the descriptor norm, and a new network architecture that performs L2 normalisation of all intermediate feature maps and the output descriptors. HyNet surpasses previous methods by a significant margin on standard benchmarks that include patch matching, verification, and retrieval, as well as outperforming full end-to-end methods on 3D reconstruction tasks.

This paper proposes a human parsing based texture transfer model via cross-view consistency learning to generate the texture of 3D human body from a single image. We use the semantic parsing of human body as input for providing both the shape and pose information to reduce the appearance variation of human image and preserve the spatial distribution of semantic parts. Meanwhile, in order to improve the prediction for textures of invisible parts, we explicitly enforce the consistency across different views of the same subject by exchanging the textures predicted by two views to render images during training. The perception loss and total variation regularization are optimized to maximize the similarity between rendered and input images, which does not necessitate extra 3D texture supervision. Experimental results on pedestrian images and fashion photos demonstrate that our method can produce higher quality textures with convincing details than other texture generation methods.

Deterministic-policy actor-critic algorithms for continuous control improve the actor by plugging its actions into the critic and ascending the action-value gradient, which is obtained by chaining the actor's Jacobian matrix with the gradient of the critic with respect to input actions. However, instead of gradients, the critic is, typically, only trained to accurately predict expected returns, which, on their own, are useless for policy optimization. In this paper, we propose MAGE, a model-based actor-critic algorithm, grounded in the theory of policy gradients, which explicitly learns the action-value gradient. MAGE backpropagates through the learned dynamics to compute gradient targets in temporal difference learning, leading to a critic tailored for policy improvement. On a set of MuJoCo continuous-control tasks, we demonstrate the efficiency of the algorithm in comparison to model-free and model-based state-of-the-art baselines.

For many initialization schemes, parameters of two randomly initialized deep neural networks (DNNs) can be quite different, but feature distributions of the hidden nodes are similar at each layer. With the help of a new technique called {\it neural network grafting}, we demonstrate that even during the entire training process, feature distributions of differently initialized networks remain similar at each layer. In this paper, we present an explanation of this phenomenon. Specifically, we consider the loss landscape of an overparameterized convolutional neural network (CNN) in the continuous limit, where the numbers of channels/hidden nodes in the hidden layers go to infinity. Although the landscape of the overparameterized CNN is still non-convex with respect to the trainable parameters, we show that very surprisingly, it can be reformulated as a convex function with respect to the feature distributions in the hidden layers. Therefore by reparameterizing neural networks in terms of feature distributions, we obtain a much simpler characterization of the landscape of overparameterized CNNs. We further argue that training with respect to network parameters leads to a fixed trajectory in the feature distributions.

Given a sufficiently large amount of labeled data, the nonconvex low-rank matrix recovery problem contains no spurious local minima, so a local optimization algorithm is guaranteed to converge to a global minimum starting from any initial guess. However, the actual amount of data needed by this theoretical guarantee is very pessimistic, as it must prevent spurious local minima from existing anywhere, including at adversarial locations. In contrast, prior work based on good initial guesses have more realistic data requirements, because they allow spurious local minima to exist outside of a neighborhood of the solution. In this paper, we quantify the relationship between the quality of the initial guess and the corresponding reduction in data requirements. Using the restricted isometry constant as a surrogate for sample complexity, we compute a sharp “threshold” number of samples needed to prevent each specific point on the optimization landscape from becoming a spurious local minima. Optimizing the threshold over regions of the landscape, we see that, for initial points not too close to the ground truth, a linear improvement in the quality of the initial guess amounts to a constant factor improvement in the sample complexity.

A hallmark of graph neural networks is their ability to distinguish the isomorphism class of their inputs. This study derives hardness results for the classification variant of graph isomorphism in the message-passing model (MPNN). MPNN encompasses the majority of graph neural networks used today and is universal when nodes are given unique features. The analysis relies on the introduced measure of communication capacity. Capacity measures how much information the nodes of a network can exchange during the forward pass and depends on the depth, message-size, global state, and width of the architecture. It is shown that the capacity of MPNN needs to grow linearly with the number of nodes so that a network can distinguish trees and quadratically for general connected graphs. The derived bounds concern both worst- and average-case behavior and apply to networks with/without unique features and adaptive architecture---they are also up to two orders of magnitude tighter than those given by simpler arguments. An empirical study involving 12 graph classification tasks and 420 networks reveals strong alignment between actual performance and theoretical predictions.

This paper studies the novel concept of weight correlation in deep neural networks and discusses its impact on the networks' generalisation ability. For fully-connected layers, the weight correlation is defined as the average cosine similarity between weight vectors of neurons, and for convolutional layers, the weight correlation is defined as the cosine similarity between filter matrices. Theoretically, we show that, weight correlation can, and should, be incorporated into the PAC Bayesian framework for the generalisation of neural networks, and the resulting generalisation bound is monotonic with respect to the weight correlation. We formulate a new complexity measure, which lifts the PAC Bayes measure with weight correlation, and experimentally confirm that it is able to rank the generalisation errors of a set of networks more precisely than existing measures. More importantly, we develop a new regulariser for training, and provide extensive experiments that show that the generalisation error can be greatly reduced with our novel approach.

Machine learning transparency calls for interpretable explanations of how inputs relate to predictions. Feature attribution is a way to analyze the impact of features on predictions. Feature interactions are the contextual dependence between features that jointly impact predictions. There are a number of methods that extract feature interactions in prediction models; however, the methods that assign attributions to interactions are either uninterpretable, model-specific, or non-axiomatic. We propose an interaction attribution and detection framework called Archipelago which addresses these problems and is also scalable in real-world settings. Our experiments on standard annotation labels indicate our approach provides significantly more interpretable explanations than comparable methods, which is important for analyzing the impact of interactions on predictions. We also provide accompanying visualizations of our approach that give new insights into deep neural networks.

Although many fairness criteria have been proposed for decision making, their long-term impact on the well-being of a population remains unclear. In this work, we study the dynamics of population qualification and algorithmic decisions under a partially observed Markov decision problem setting. By characterizing the equilibrium of such dynamics, we analyze the long-term impact of static fairness constraints on the equality and improvement of group well-being. Our results show that static fairness constraints can either promote equality or exacerbate disparity depending on the driving factor of qualification transitions and the effect of sensitive attributes on feature distributions. We also consider possible interventions that can effectively improve group qualification or promote equality of group qualification. Our theoretical results and experiments on static real-world datasets with simulated dynamics show that our framework can be used to facilitate social science studies.