NeurIPS 2018 Papers

Machine learning is data hungry; the more data a model has access to in training, the more likely it is to perform well at inference time. Distinct parties may want to combine their local data to gain the benefits of a model trained on a large corpus of data. We consider such a case: parties get access to the model trained on their joint data but do not see each others individual datasets. We show that one needs to be careful when using this multi-party model since a potentially malicious party can taint the model by providing contaminated data. We then show how adversarial training can defend against such attacks by preventing the model from learning trends specific to individual parties data, thereby also guaranteeing party-level membership privacy.

Adversarial examples are typically constructed by perturbing an existing data point within a small matrix norm, and current defense methods are focused on guarding against this type of attack. In this paper, we propose a new class of adversarial examples that are synthesized entirely from scratch using a conditional generative model, without being restricted to norm-bounded perturbations. We first train an Auxiliary Classifier Generative Adversarial Network (AC-GAN) to model the class-conditional distribution over data samples. Then, conditioned on a desired class, we search over the AC-GAN latent space to find images that are likely under the generative model and are misclassified by a target classifier. We demonstrate through human evaluation that these new kind of adversarial images, which we call Generative Adversarial Examples, are legitimate and belong to the desired class. Our empirical results on the MNIST, SVHN, and CelebA datasets show that generative adversarial examples can bypass strong adversarial training and certified defense methods designed for traditional adversarial attacks.

We introduce a principled approach for unsupervised structure learning of deep neural networks. We propose a new interpretation for depth and inter-layer connectivity where conditional independencies in the input distribution are encoded hierarchically in the network structure. Thus, the depth of the network is determined inherently. The proposed method casts the problem of neural network structure learning as a problem of Bayesian network structure learning. Then, instead of directly learning the discriminative structure, it learns a generative graph, constructs its stochastic inverse, and then constructs a discriminative graph. We prove that conditional-dependency relations among the latent variables in the generative graph are preserved in the class-conditional discriminative graph. We demonstrate on image classification benchmarks that the deepest layers (convolutional and dense) of common networks can be replaced by significantly smaller learned structures, while maintaining classification accuracy---state-of-the-art on tested benchmarks. Our structure learning algorithm requires a small computational cost and runs efficiently on a standard desktop CPU.

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on applications in chemistry, we explore the task of learning to generate graphs that conform to a distribution observed in training data. We propose a variational autoencoder model in which both encoder and decoder are graph-structured. Our decoder assumes a sequential ordering of graph extension steps and we discuss and analyze design choices that mitigate the potential downsides of this linearization. Experiments compare our approach with a wide range of baselines on the molecule generation task and show that our method is successful at matching the statistics of the original dataset on semantically important metrics. Furthermore, we show that by using appropriate shaping of the latent space, our model allows us to design molecules that are (locally) optimal in desired properties.

Deep generative models have achieved remarkable success in various data domains, including images, time series, and natural languages. There remain, however, substantial challenges for combinatorial structures, including graphs. One of the key challenges lies in the difficulty of ensuring semantic validity in context. For example, in molecular graphs, the number of bonding-electron pairs must not exceed the valence of an atom; whereas in protein interaction networks, two proteins may be connected only when they belong to the same or correlated gene ontology terms. These constraints are not easy to be incorporated into a generative model. In this work, we propose a regularization framework for variational autoencoders as a step toward semantic validity. We focus on the matrix representation of graphs and formulate penalty terms that regularize the output distribution of the decoder to encourage the satisfaction of validity constraints. Experimental results confirm a much higher likelihood of sampling valid graphs in our approach, compared with others reported in the literature.

We study a safe reinforcement learning problem in which the constraints are defined as the expected cost over finite-length trajectories. We propose a constrained cross-entropy-based method to solve this problem. The method explicitly tracks its performance with respect to constraint satisfaction and thus is well-suited for safety-critical applications. We show that the asymptotic behavior of the proposed algorithm can be almost-surely described by that of an ordinary differential equation. Then we give sufficient conditions on the properties of this differential equation to guarantee the convergence of the proposed algorithm. At last, we show with simulation experiments that the proposed algorithm can effectively learn feasible policies without assumptions on the feasibility of initial policies, even with non-Markovian objective functions and constraint functions.

We study the implicit regularization properties of optimization techniques by explicitly connecting their optimization paths to the regularization paths of ``corresponding'' regularized problems. This surprising connection shows that iterates of optimization techniques such as gradient descent and mirror descent are \emph{pointwise} close to solutions of appropriately regularized objectives. While such a tight connection between optimization and regularization is of independent intellectual interest, it also has important implications for machine learning: we can port results from regularized estimators to optimization, and vice versa. We investigate one key consequence, that borrows from the well-studied analysis of regularized estimators, to then obtain tight excess risk bounds of the iterates generated by optimization techniques.

We study the problem of learning personalized decision policies from observational data while accounting for possible unobserved confounding in the data-generating process. Unlike previous approaches that assume unconfoundedness, i.e., no unobserved confounders affected both treatment assignment and outcomes, we calibrate policy learning for realistic violations of this unverifiable assumption with uncertainty sets motivated by sensitivity analysis in causal inference. Our framework for confounding-robust policy improvement optimizes the minimax regret of a candidate policy against a baseline or reference "status quo" policy, over an uncertainty set around nominal propensity weights. We prove that if the uncertainty set is well-specified, robust policy learning can do no worse than the baseline, and only improve if the data supports it. We characterize the adversarial subproblem and use efficient algorithmic solutions to optimize over parametrized spaces of decision policies such as logistic treatment assignment. We assess our methods on synthetic data and a large clinical trial, demonstrating that confounded selection can hinder policy learning and lead to unwarranted harm, while our robust approach guarantees safety and focuses on well-evidenced improvement.

Adversarial learning has been embedded into deep networks to learn disentangled and transferable representations for domain adaptation. Existing adversarial domain adaptation methods may struggle to align different domains of multimodal distributions that are native in classification problems. In this paper, we present conditional adversarial domain adaptation, a principled framework that conditions the adversarial adaptation models on discriminative information conveyed in the classifier predictions. Conditional domain adversarial networks (CDANs) are designed with two novel conditioning strategies: multilinear conditioning that captures the cross-covariance between feature representations and classifier predictions to improve the discriminability, and entropy conditioning that controls the uncertainty of classifier predictions to guarantee the transferability. Experiments testify that the proposed approach exceeds the state-of-the-art results on five benchmark datasets.

This paper presents a novel method to compute the exact Kantorovich-Wasserstein distance between a pair of $d$-dimensional histograms having $n$ bins each. We prove that this problem is equivalent to an uncapacitated minimum cost flow problem on a $(d+1)$-partite graph with $(d+1)n$ nodes and $dn^{\frac{d+1}{d}}$ arcs, whenever the cost is separable along the principal $d$-dimensional directions. We show numerically the benefits of our approach by computing the Kantorovich-Wasserstein distance of order 2 among two sets of instances: gray scale images and $d$-dimensional biomedical histograms. On these types of instances, our approach is competitive with state-of-the-art optimal transport algorithms.

Optimization is an integral part of most machine learning systems and most numerical optimization schemes rely on the computation of derivatives. Therefore, frameworks for computing derivatives are an active area of machine learning research. Surprisingly, as of yet, no existing framework is capable of computing higher order matrix and tensor derivatives directly. Here, we close this fundamental gap and present an algorithmic framework for computing matrix and tensor derivatives that extends seamlessly to higher order derivatives. The framework can be used for symbolic as well as for forward and reverse mode automatic differentiation. Experiments show a speedup between one and four orders of magnitude over state-of-the-art frameworks when evaluating higher order derivatives.

Causal discovery from empirical data is a fundamental problem in many scientific domains. Observational data allows for identifiability only up to Markov equivalence class. In this paper we first propose a polynomial time algorithm for learning the exact correctly-oriented structure of the transitive reduction of any causal Bayesian network with high probability, by using interventional path queries. Each path query takes as input an origin node and a target node, and answers whether there is a directed path from the origin to the target. This is done by intervening on the origin node and observing samples from the target node. We theoretically show the logarithmic sample complexity for the size of interventional data per path query, for continuous and discrete networks. We then show how to learn the transitive edges using also logarithmic sample complexity (albeit in time exponential in the maximum number of parents for discrete networks), which allows us to learn the full network. We further extend our work by reducing the number of interventional path queries for learning rooted trees. We also provide an analysis of imperfect interventions.

Complex numbers have long been favoured for digital signal processing, yet complex representations rarely appear in deep learning architectures. RNNs, widely used to process time series and sequence information, could greatly benefit from complex representations. We present a novel complex gated recurrent cell, which is a hybrid cell combining complex-valued and norm-preserving state transitions with a gating mechanism. The resulting RNN exhibits excellent stability and convergence properties and performs competitively on the synthetic memory and adding task, as well as on the real-world tasks of human motion prediction.

A central problem in dynamical system modeling is state discovery—that is, finding a compact summary of the past that captures the information needed to predict the future. Predictive State Representations (PSRs) enable clever spectral methods for state discovery; however, while consistent in the limit of infinite data, these methods often suffer from poor performance in the low data regime. In this paper we develop a novel algorithm for incorporating domain knowledge, in the form of an imperfect state representation, as side information to speed spectral learning for PSRs. We prove theoretical results characterizing the relevance of a user-provided state representation, and design spectral algorithms that can take advantage of a relevant representation. Our algorithm utilizes principal angles to extract the relevant components of the representation, and is robust to misspecification. Empirical evaluation on synthetic HMMs, an aircraft identification domain, and a gene splice dataset shows that, even with weak domain knowledge, the algorithm can significantly outperform standard PSR learning.

For many classic structured prediction problems, probability distributions over the dependent variables can be efficiently computed using widely-known algorithms and data structures (such as forward-backward, and its corresponding trellis for exact probability distributions in Markov models). However, we know of no previous work studying efficient representations of exact distributions over clusterings. This paper presents definitions and proofs for a dynamic-programming inference procedure that computes the partition function, the marginal probability of a cluster, and the MAP clustering---all exactly. Rather than the Nth Bell number, these exact solutions take time and space proportional to the substantially smaller powerset of N. Indeed, we improve upon the time complexity of the algorithm introduced by Kohonen and Corander (2016) for this problem by a factor of N. While still large, this previously unknown result is intellectually interesting in its own right, makes feasible exact inference for important real-world small data applications (such as medicine), and provides a natural stepping stone towards sparse-trellis approximations that enable further scalability (which we also explore). In experiments, we demonstrate the superiority of our approach over approximate methods in analyzing real-world gene expression data used in cancer treatment.

The non-local module is designed for capturing long-range spatio-temporal dependencies in images and videos. Although having shown excellent performance, it lacks the mechanism to model the interactions between positions across channels, which are of vital importance in recognizing fine-grained objects and actions. To address this limitation, we generalize the non-local module and take the correlations between the positions of any two channels into account. This extension utilizes the compact representation for multiple kernel functions with Taylor expansion that makes the generalized non-local module in a fast and low-complexity computation flow. Moreover, we implement our generalized non-local method within channel groups to ease the optimization. Experimental results illustrate the clear-cut improvements and practical applicability of the generalized non-local module on both fine-grained object recognition and video classification. Code is available at: https://github.com/KaiyuYue/cgnl-network.pytorch.

We introduce the community exploration problem that has various real-world applications such as online advertising. In the problem, an explorer allocates limited budget to explore communities so as to maximize the number of members he could meet. We provide a systematic study of the community exploration problem, from offline optimization to online learning. For the offline setting where the sizes of communities are known, we prove that the greedy methods for both of non-adaptive exploration and adaptive exploration are optimal. For the online setting where the sizes of communities are not known and need to be learned from the multi-round explorations, we propose an ``upper confidence'' like algorithm that achieves the logarithmic regret bounds. By combining the feedback from different rounds, we can achieve a constant regret bound.

The last decade has witnessed an explosion in the development of models, theory and computational algorithms for ``big data'' analysis. In particular, distributed inference has served as a natural and dominating paradigm for statistical inference. However, the existing literature on parallel inference almost exclusively focuses on Euclidean data and parameters. While this assumption is valid for many applications, it is increasingly more common to encounter problems where the data or the parameters lie on a non-Euclidean space, like a manifold for example. Our work aims to fill a critical gap in the literature by generalizing parallel inference algorithms to optimization on manifolds. We show that our proposed algorithm is both communication efficient and carries theoretical convergence guarantees. In addition, we demonstrate the performance of our algorithm to the estimation of Fr\'echet means on simulated spherical data and the low-rank matrix completion problem over Grassmann manifolds applied to the Netflix prize data set.

Optimizing distributed learning systems is an art of balancing between computation and communication. There have been two lines of research that try to deal with slower networks: {\em communication compression} for low bandwidth networks, and {\em decentralization} for high latency networks. In this paper, We explore a natural question: {\em can the combination of both techniques lead to a system that is robust to both bandwidth and latency?} Although the system implication of such combination is trivial, the underlying theoretical principle and algorithm design is challenging: unlike centralized algorithms, simply compressing {\rc exchanged information, even in an unbiased stochastic way, within the decentralized network would accumulate the error and cause divergence.} In this paper, we develop a framework of quantized, decentralized training and propose two different strategies, which we call {\em extrapolation compression} and {\em difference compression}. We analyze both algorithms and prove both converge at the rate of $O(1/\sqrt{nT})$ where $n$ is the number of workers and $T$ is the number of iterations, matching the convergence rate for full precision, centralized training. We validate our algorithms and find that our proposed algorithm outperforms the best of merely decentralized and merely quantized algorithm significantly for networks with {\em both} high latency and low bandwidth.