NeurIPS 2019 论文列表

An emerging problem in trustworthy machine learning is to train models that produce robust interpretations for their predictions. We take a step towards solving this problem through the lens of axiomatic attribution of neural networks. Our theory is grounded in the recent work, Integrated Gradients (IG) [STY17], in axiomatically attributing a neural network’s output change to its input change. We propose training objectives in classic robust optimization models to achieve robust IG attributions. Our objectives give principled generalizations of previous objectives designed for robust predictions, and they naturally degenerate to classic soft-margin training for one-layer neural networks. We also generalize previous theory and prove that the objectives for different robust optimization models are closely related. Experiments demonstrate the effectiveness of our method, and also point to intriguing problems which hint at the need for better optimization techniques or better neural network architectures for robust attribution training.

Covariance matrices have attracted attention for machine learning applications due to their capacity to capture interesting structure in the data. The main challenge is that one needs to take into account the particular geometry of the Riemannian manifold of symmetric positive definite (SPD) matrices they belong to. In the con- text of deep networks, several architectures for these matrices have recently been proposed. In our article, we introduce a Riemannian batch normalization (batch- norm) algorithm, which generalizes the one used in Euclidean nets. This novel layer makes use of geometric operations on the manifold, notably the Riemannian barycenter, parallel transport and non-linear structured matrix transformations. We derive a new manifold-constrained gradient descent algorithm working in the space of SPD matrices, allowing to learn the batchnorm layer. We validate our proposed approach with experiments in three different contexts on diverse data types: a drone recognition dataset from radar observations, and on emotion and action recognition datasets from video and motion capture data. Experiments show that the Riemannian batchnorm systematically gives better classification performance compared with leading methods and a remarkable robustness to lack of data.

Spectral clustering is one of the most popular, yet still incompletely understood, methods for community detection on graphs. This article studies spectral clustering based on the Bethe-Hessian matrix H

Recurrent neural networks (RNNs) are a widely used tool for modeling sequential data, yet they are often treated as inscrutable black boxes. Given a trained recurrent network, we would like to reverse engineer it--to obtain a quantitative, interpretable description of how it solves a particular task. Even for simple tasks, a detailed understanding of how recurrent networks work, or a prescription for how to develop such an understanding, remains elusive. In this work, we use tools from dynamical systems analysis to reverse engineer recurrent networks trained to perform sentiment classification, a foundational natural language processing task. Given a trained network, we find fixed points of the recurrent dynamics and linearize the nonlinear system around these fixed points. Despite their theoretical capacity to implement complex, high-dimensional computations, we find that trained networks converge to highly interpretable, low-dimensional representations. In particular, the topological structure of the fixed points and corresponding linearized dynamics reveal an approximate line attractor within the RNN, which we can use to quantitatively understand how the RNN solves the sentiment analysis task. Finally, we find this mechanism present across RNN architectures (including LSTMs, GRUs, and vanilla RNNs) trained on multiple datasets, suggesting that our findings are not unique to a particular architecture or dataset. Overall, these results demonstrate that surprisingly universal and human interpretable computations can arise across a range of recurrent networks.

Ensemble approaches for uncertainty estimation have recently been applied to the tasks of misclassification detection, out-of-distribution input detection and adversarial attack detection. Prior Networks have been proposed as an approach to efficiently emulate an ensemble of models for classification by parameterising a Dirichlet prior distribution over output distributions. These models have been shown to outperform alternative ensemble approaches, such as Monte-Carlo Dropout, on the task of out-of-distribution input detection. However, scaling Prior Networks to complex datasets with many classes is difficult using the training criteria originally proposed. This paper makes two contributions. First, we show that the appropriate training criterion for Prior Networks is the reverse KL-divergence between Dirichlet distributions. This addresses issues in the nature of the training data target distributions, enabling prior networks to be successfully trained on classification tasks with arbitrarily many classes, as well as improving out-of-distribution detection performance. Second, taking advantage of this new training criterion, this paper investigates using Prior Networks to detect adversarial attacks and proposes a generalized form of adversarial training. It is shown that the construction of successful adaptive whitebox attacks, which affect the prediction and evade detection, against Prior Networks trained on CIFAR-10 and CIFAR-100 using the proposed approach requires a greater amount of computational effort than against networks defended using standard adversarial training or MC-dropout.

Retrosynthesis is one of the fundamental problems in organic chemistry. The task is to identify reactants that can be used to synthesize a specified product molecule. Recently, computer-aided retrosynthesis is finding renewed interest from both chemistry and computer science communities. Most existing approaches rely on template-based models that define subgraph matching rules, but whether or not a chemical reaction can proceed is not defined by hard decision rules. In this work, we propose a new approach to this task using the Conditional Graph Logic Network, a conditional graphical model built upon graph neural networks that learns when rules from reaction templates should be applied, implicitly considering whether the resulting reaction would be both chemically feasible and strategic. We also propose an efficient hierarchical sampling to alleviate the computation cost. While achieving a significant improvement of 8.2% over current state-of-the-art methods on the benchmark dataset, our model also offers interpretations for the prediction.

Sparse representation with respect to an overcomplete dictionary is often used when regularizing inverse problems in signal and image processing. In recent years, the Convolutional Sparse Coding (CSC) model, in which the dictionary consists of shift invariant filters, has gained renewed interest. While this model has been successfully used in some image processing problems, it still falls behind traditional patch-based methods on simple tasks such as denoising. In this work we provide new insights regarding the CSC model and its capability to represent natural images, and suggest a Bayesian connection between this model and its patch-based ancestor. Armed with these observations, we suggest a novel feed-forward network that follows an MMSE approximation process to the CSC model, using strided convolutions. The performance of this supervised architecture is shown to be on par with state of the art methods while using much fewer parameters.

Graph kernels are kernel methods measuring graph similarity and serve as a standard tool for graph classification. However, the use of kernel methods for node classification, which is a related problem to graph representation learning, is still ill-posed and the state-of-the-art methods are heavily based on heuristics. Here, we present a novel theoretical kernel-based framework for node classification that can bridge the gap between these two representation learning problems on graphs. Our approach is motivated by graph kernel methodology but extended to learn the node representations capturing the structural information in a graph. We theoretically show that our formulation is as powerful as any positive semidefinite kernels. To efficiently learn the kernel, we propose a novel mechanism for node feature aggregation and a data-driven similarity metric employed during the training phase. More importantly, our framework is flexible and complementary to other graph-based deep learning models, e.g., Graph Convolutional Networks (GCNs). We empirically evaluate our approach on a number of standard node classification benchmarks, and demonstrate that our model sets the new state of the art.

Many generative models have to combat missing modes. The conventional wisdom to this end is by reducing through training a statistical distance (such as f -divergence) between the generated distribution and provided data distribution. But this is more of a heuristic than a guarantee. The statistical distance measures a global, but not local, similarity between two distributions. Even if it is small, it does not imply a plausible mode coverage. Rethinking this problem from a game-theoretic perspective, we show that a complete mode coverage is firmly attainable. If a generative model can approximate a data distribution moderately well under a global statistical distance measure, then we will be able to find a mixture of generators that collectively covers every data point and thus every mode, with a lower-bounded generation probability. Constructing the generator mixture has a connection to the multiplicative weights update rule, upon which we propose our algorithm. We prove that our algorithm guarantees complete mode coverage. And our experiments on real and synthetic datasets confirm better mode coverage over recent approaches, ones that also use generator mixtures but rely on global statistical distances.

With substantial amount of time, resources and human (team) efforts invested to explore and develop successful deep neural networks (DNN), there emerges an urgent need to protect these inventions from being illegally copied, redistributed, or abused without respecting the intellectual properties of legitimate owners. Following recent progresses along this line, we investigate a number of watermark-based DNN ownership verification methods in the face of ambiguity attacks, which aim to cast doubts on the ownership verification by forging counterfeit watermarks. It is shown that ambiguity attacks pose serious threats to existing DNN watermarking methods. As remedies to the above-mentioned loophole, this paper proposes novel passport-based DNN ownership verification schemes which are both robust to network modifications and resilient to ambiguity attacks. The gist of embedding digital passports is to design and train DNN models in a way such that, the DNN inference performance of an original task will be significantly deteriorated due to forged passports. In other words, genuine passports are not only verified by looking for the predefined signatures, but also reasserted by the unyielding DNN model inference performances. Extensive experimental results justify the effectiveness of the proposed passport-based DNN ownership verification schemes. Code and models are available at https://github.com/kamwoh/DeepIPR

Flow-based generative models parameterize probability distributions through an invertible transformation and can be trained by maximum likelihood. Invertible residual networks provide a flexible family of transformations where only Lipschitz conditions rather than strict architectural constraints are needed for enforcing invertibility. However, prior work trained invertible residual networks for density estimation by relying on biased log-density estimates whose bias increased with the network's expressiveness. We give a tractable unbiased estimate of the log density, and reduce the memory required during training by a factor of ten. Furthermore, we improve invertible residual blocks by proposing the use of activation functions that avoid gradient saturation and generalizing the Lipschitz condition to induced mixed norms. The resulting approach, called Residual Flows, achieves state-of-the-art performance on density estimation amongst flow-based models, and outperforms networks that use coupling blocks at joint generative and discriminative modeling.

We unify the theory of optimal control of transport equations with the practice of training and testing of ResNets. Based on this unified viewpoint, we propose a simple yet effective ResNets ensemble algorithm to boost the accuracy of the robustly trained model on both clean and adversarial images. The proposed algorithm consists of two components: First, we modify the base ResNets by injecting a variance specified Gaussian noise to the output of each residual mapping. Second, we average over the production of multiple jointly trained modified ResNets to get the final prediction. These two steps give an approximation to the Feynman-Kac formula for representing the solution of a convection-diffusion equation. For the CIFAR10 benchmark, this simple algorithm leads to a robust model with a natural accuracy of {\bf 85.62}\% on clean images and a robust accuracy of ${\bf 57.94 \%}$ under the 20 iterations of the IFGSM attack, which outperforms the current state-of-the-art in defending against IFGSM attack on the CIFAR10.

We propose and investigate new complementary methodologies for estimating predictive variance networks in regression neural networks. We derive a locally aware mini-batching scheme that results in sparse robust gradients, and we show how to make unbiased weight updates to a variance network. Further, we formulate a heuristic for robustly fitting both the mean and variance networks post hoc. Finally, we take inspiration from posterior Gaussian processes and propose a network architecture with similar extrapolation properties to Gaussian processes. The proposed methodologies are complementary, and improve upon baseline methods individually. Experimentally, we investigate the impact of predictive uncertainty on multiple datasets and tasks ranging from regression, active learning and generative modeling. Experiments consistently show significant improvements in predictive uncertainty estimation over state-of-the-art methods across tasks and datasets.

In standard reinforcement learning (RL), a learning agent seeks to optimize the overall reward. However, many key aspects of a desired behavior are more naturally expressed as constraints. For instance, the designer may want to limit the use of unsafe actions, increase the diversity of trajectories to enable exploration, or approximate expert trajectories when rewards are sparse. In this paper, we propose an algorithmic scheme that can handle a wide class of constraints in RL tasks: specifically, any constraints that require expected values of some vector measurements (such as the use of an action) to lie in a convex set. This captures previously studied constraints (such as safety and proximity to an expert), but also enables new classes of constraints (such as diversity). Our approach comes with rigorous theoretical guarantees and only relies on the ability to approximately solve standard RL tasks. As a result, it can be easily adapted to work with any model-free or model-based RL. In our experiments, we show that it matches previous algorithms that enforce safety via constraints, but can also enforce new properties that these algorithms do not incorporate, such as diversity.

Trajectory optimization using a learned model of the environment is one of the core elements of model-based reinforcement learning. This procedure often suffers from exploiting inaccuracies of the learned model. We propose to regularize trajectory optimization by means of a denoising autoencoder that is trained on the same trajectories as the model of the environment. We show that the proposed regularization leads to improved planning with both gradient-based and gradient-free optimizers. We also demonstrate that using regularized trajectory optimization leads to rapid initial learning in a set of popular motor control tasks, which suggests that the proposed approach can be a useful tool for improving sample efficiency.

The classical low rank approximation problem is to find a rank $k$ matrix $UV$ (where $U$ has $k$ columns and $V$ has $k$ rows) that minimizes the Frobenius norm of $A - UV$. Although this problem can be solved efficiently, we study an NP-hard variant of this problem that involves weights and regularization. A previous paper of [Razenshteyn et al. '16] derived a polynomial time algorithm for weighted low rank approximation with constant rank. We derive provably sharper guarantees for the regularized version by obtaining parameterized complexity bounds in terms of the statistical dimension rather than the rank, allowing for a rank-independent runtime that can be significantly faster. Our improvement comes from applying sharper matrix concentration bounds, using a novel conditioning technique, and proving structural theorems for regularized low rank problems.

Gradient Boosting (\GB) is a popular and very successful ensemble method for binary trees. While various types of regularization of the base predictors are used with this algorithm, the theory that connects such regularizations with generalization guarantees is poorly understood. We fill this gap by deriving data-dependent learning guarantees for \GB\ used with \emph{regularization}, expressed in terms of the Rademacher complexities of the constrained families of base predictors. We introduce a new algorithm, called \rgb\, that directly benefits from these generalization bounds and that, at every boosting round, applies the \emph{Structural Risk Minimization} principle to search for a base predictor with the best empirical fit versus complexity trade-off. Inspired by \emph{Randomized Coordinate Descent} we provide a scalable implementation of our algorithm, able to search over large families of base predictors. Finally, we provide experimental results, demonstrating that our algorithm achieves significantly better out-of-sample performance on multiple datasets than the standard \GB\ algorithm used with its regularization.

Model-free deep reinforcement learning (RL) algorithms have been widely used for a range of complex control tasks. However, slow convergence and sample inefficiency remain challenging problems in RL, especially when handling continuous and high-dimensional state spaces. To tackle this problem, we propose a general acceleration method for model-free, off-policy deep RL algorithms by drawing the idea underlying regularized Anderson acceleration (RAA), which is an effective approach to accelerating the solving of fixed point problems with perturbations. Specifically, we first explain how policy iteration can be applied directly with Anderson acceleration. Then we extend RAA to the case of deep RL by introducing a regularization term to control the impact of perturbation induced by function approximation errors. We further propose two strategies, i.e., progressive update and adaptive restart, to enhance the performance. The effectiveness of our method is evaluated on a variety of benchmark tasks, including Atari 2600 and MuJoCo. Experimental results show that our approach substantially improves both the learning speed and final performance of state-of-the-art deep RL algorithms.