NeurIPS 2017 论文列表

We show experimentally that the algorithm CLARANS of Ng and Han (1994) finds better K-medoids solutions than the Voronoi iteration algorithm of Hastie et al. (2001). This finding, along with the similarity between the Voronoi iteration algorithm and Lloyd's K-means algorithm, motivates us to use CLARANS as a K-means initializer. We show that CLARANS outperforms other algorithms on 23/23 datasets with a mean decrease over k-means++ of 30% for initialization mean squared error (MSE) and 3% for final MSE. We introduce algorithmic improvements to CLARANS which improve its complexity and runtime, making it a viable initialization scheme for large datasets.

We derive upper bounds on the generalization error of a learning algorithm in terms of the mutual information between its input and output. The bounds provide an information-theoretic understanding of generalization in learning problems, and give theoretical guidelines for striking the right balance between data fit and generalization by controlling the input-output mutual information. We propose a number of methods for this purpose, among which are algorithms that regularize the ERM algorithm with relative entropy or with random noise. Our work extends and leads to nontrivial improvements on the recent results of Russo and Zou.

We study implicit regularization when optimizing an underdetermined quadratic objective over a matrix $X$ with gradient descent on a factorization of X. We conjecture and provide empirical and theoretical evidence that with small enough step sizes and initialization close enough to the origin, gradient descent on a full dimensional factorization converges to the minimum nuclear norm solution.

As a fundamental problem in computer vision, graph matching problem can usually be formulated as a Quadratic Programming (QP) problem with doubly stochastic and discrete (integer) constraints. Since it is NP-hard, approximate algorithms are required. In this paper, we present a new algorithm, called Multiplicative Update Graph Matching (MPGM), that develops a multiplicative update technique to solve the QP matching problem. MPGM has three main benefits: (1) theoretically, MPGM solves the general QP problem with doubly stochastic constraint naturally whose convergence and KKT optimality are guaranteed. (2) Em- pirically, MPGM generally returns a sparse solution and thus can also incorporate the discrete constraint approximately. (3) It is efficient and simple to implement. Experimental results show the benefits of MPGM algorithm.

Tandem mass spectrometry (MS/MS) is a high-throughput technology used to identify the proteins in a complex biological sample, such as a drop of blood. A collection of spectra is generated at the output of the process, each spectrum of which is representative of a peptide (protein subsequence) present in the original complex sample. In this work, we leverage the log-likelihood gradients of generative models to improve the identification of such spectra. In particular, we show that the gradient of a recently proposed dynamic Bayesian network (DBN) may be naturally employed by a kernel-based discriminative classifier. The resulting Fisher kernel substantially improves upon recent attempts to combine generative and discriminative models for post-processing analysis, outperforming all other methods on the evaluated datasets. We extend the improved accuracy offered by the Fisher kernel framework to other search algorithms by introducing Theseus, a DBN representating a large number of widely used MS/MS scoring functions. Furthermore, with gradient ascent and max-product inference at hand, we use Theseus to learn model parameters without any supervision.

Although gradient descent (GD) almost always escapes saddle points asymptotically [Lee et al., 2016], this paper shows that even with fairly natural random initialization schemes and non-pathological functions, GD can be significantly slowed down by saddle points, taking exponential time to escape. On the other hand, gradient descent with perturbations [Ge et al., 2015, Jin et al., 2017] is not slowed down by saddle points—it can find an approximate local minimizer in polynomial time. This result implies that GD is inherently slower than perturbed GD, and justifies the importance of adding perturbations for efficient non-convex optimization. While our focus is theoretical, we also present experiments that illustrate our theoretical findings.

Recently, a new class of machine learning algorithms has emerged, where models and discriminators are generated in a competitive setting. The most prominent example is Generative Adversarial Networks (GANs). In this paper we examine how these algorithms relate to the Turing test, and derive what - from a Turing perspective - can be considered their defining features. Based on these features, we outline directions for generalizing GANs - resulting in the family of algorithms referred to as Turing Learning. One such direction is to allow the discriminators to interact with the processes from which the data samples are obtained, making them "interrogators", as in the Turing test. We validate this idea using two case studies. In the first case study, a computer infers the behavior of an agent while controlling its environment. In the second case study, a robot infers its own sensor configuration while controlling its movements. The results confirm that by allowing discriminators to interrogate, the accuracy of models is improved.

Estimation in generalized linear models (GLM) is complicated by the presence of constraints. One can handle constraints by maximizing a penalized log-likelihood. Penalties such as the lasso are effective in high dimensions but often lead to severe shrinkage. This paper explores instead penalizing the squared distance to constraint sets. Distance penalties are more flexible than algebraic and regularization penalties, and avoid the drawback of shrinkage. To optimize distance penalized objectives, we make use of the majorization-minimization principle. Resulting algorithms constructed within this framework are amenable to acceleration and come with global convergence guarantees. Applications to shape constraints, sparse regression, and rank-restricted matrix regression on synthetic and real data showcase the strong empirical performance of distance penalization, even under non-convex constraints.

Kernel methods have recently attracted resurgent interest, showing performance competitive with deep neural networks in tasks such as speech recognition. The random Fourier features map is a technique commonly used to scale up kernel machines, but employing the randomized feature map means that $O(\epsilon^{-2})$ samples are required to achieve an approximation error of at most $\epsilon$. We investigate some alternative schemes for constructing feature maps that are deterministic, rather than random, by approximating the kernel in the frequency domain using Gaussian quadrature. We show that deterministic feature maps can be constructed, for any $\gamma > 0$, to achieve error $\epsilon$ with $O(e^{e^\gamma} + \epsilon^{-1/\gamma})$ samples as $\epsilon$ goes to 0. Our method works particularly well with sparse ANOVA kernels, which are inspired by the convolutional layer of CNNs. We validate our methods on datasets in different domains, such as MNIST and TIMIT, showing that deterministic features are faster to generate and achieve accuracy comparable to the state-of-the-art kernel methods based on random Fourier features.

In this paper, we develop an algorithm that approximates the residual error of Tucker decomposition, one of the most popular tensor decomposition methods, with a provable guarantee. Given an order-$K$ tensor $X\in\mathbb{R}^{N_1\times\cdots\times N_K}$, our algorithm randomly samples a constant number $s$ of indices for each mode and creates a ``mini'' tensor $\tilde{X}\in\mathbb{R}^{s\times\cdots\times s}$, whose elements are given by the intersection of the sampled indices on $X$. Then, we show that the residual error of the Tucker decomposition of $\tilde{X}$ is sufficiently close to that of $X$ with high probability. This result implies that we can figure out how much we can fit a low-rank tensor to $X$ \emph{in constant time}, regardless of the size of $X$. This is useful for guessing the favorable rank of Tucker decomposition. Finally, we demonstrate how the sampling method works quickly and accurately using multiple real datasets.

Calcium imaging permits optical measurement of neural activity. Since intracellular calcium concentration is an indirect measurement of neural activity, computational tools are necessary to infer the true underlying spiking activity from fluorescence measurements. Bayesian model inversion can be used to solve this problem, but typically requires either computationally expensive MCMC sampling, or faster but approximate maximum-a-posteriori optimization. Here, we introduce a flexible algorithmic framework for fast, efficient and accurate extraction of neural spikes from imaging data. Using the framework of variational autoencoders, we propose to amortize inference by training a deep neural network to perform model inversion efficiently. The recognition network is trained to produce samples from the posterior distribution over spike trains. Once trained, performing inference amounts to a fast single forward pass through the network, without the need for iterative optimization or sampling. We show that amortization can be applied flexibly to a wide range of nonlinear generative models and significantly improves upon the state of the art in computation time, while achieving competitive accuracy. Our framework is also able to represent posterior distributions over spike-trains. We demonstrate the generality of our method by proposing the first probabilistic approach for separating backpropagating action potentials from putative synaptic inputs in calcium imaging of dendritic spines.

We consider the problem of bandit optimization, inspired by stochastic optimization and online learning problems with bandit feedback. In this problem, the objective is to minimize a global loss function of all the actions, not necessarily a cumulative loss. This framework allows us to study a very general class of problems, with applications in statistics, machine learning, and other fields. To solve this problem, we analyze the Upper-Confidence Frank-Wolfe algorithm, inspired by techniques for bandits and convex optimization. We give theoretical guarantees for the performance of this algorithm over various classes of functions, and discuss the optimality of these results.

We introduce TrustVI, a fast second-order algorithm for black-box variational inference based on trust-region optimization and the reparameterization trick. At each iteration, TrustVI proposes and assesses a step based on minibatches of draws from the variational distribution. The algorithm provably converges to a stationary point. We implemented TrustVI in the Stan framework and compared it to two alternatives: Automatic Differentiation Variational Inference (ADVI) and Hessian-free Stochastic Gradient Variational Inference (HFSGVI). The former is based on stochastic first-order optimization. The latter uses second-order information, but lacks convergence guarantees. TrustVI typically converged at least one order of magnitude faster than ADVI, demonstrating the value of stochastic second-order information. TrustVI often found substantially better variational distributions than HFSGVI, demonstrating that our convergence theory can matter in practice.

We study the question of fair clustering under the {\em disparate impact} doctrine, where each protected class must have approximately equal representation in every cluster. We formulate the fair clustering problem under both the k-center and the k-median objectives, and show that even with two protected classes the problem is challenging, as the optimum solution can violate common conventions---for instance a point may no longer be assigned to its nearest cluster center! En route we introduce the concept of fairlets, which are minimal sets that satisfy fair representation while approximately preserving the clustering objective. We show that any fair clustering problem can be decomposed into first finding good fairlets, and then using existing machinery for traditional clustering algorithms. While finding good fairlets can be NP-hard, we proceed to obtain efficient approximation algorithms based on minimum cost flow. We empirically demonstrate the \emph{price of fairness} by quantifying the value of fair clustering on real-world datasets with sensitive attributes.

Estimation of mutual information from observed samples is a basic primitive in machine learning, useful in several learning tasks including correlation mining, information bottleneck, Chow-Liu tree, and conditional independence testing in (causal) graphical models. While mutual information is a quantity well-defined for general probability spaces, estimators have been developed only in the special case of discrete or continuous pairs of random variables. Most of these estimators operate using the 3H -principle, i.e., by calculating the three (differential) entropies of X, Y and the pair (X,Y). However, in general mixture spaces, such individual entropies are not well defined, even though mutual information is. In this paper, we develop a novel estimator for estimating mutual information in discrete-continuous mixtures. We prove the consistency of this estimator theoretically as well as demonstrate its excellent empirical performance. This problem is relevant in a wide-array of applications, where some variables are discrete, some continuous, and others are a mixture between continuous and discrete components.

Early stopping of iterative algorithms is a widely-used form of regularization in statistical learning, commonly used in conjunction with boosting and related gradient-type algorithms. Although consistency results have been established in some settings, such estimators are less well-understood than their analogues based on penalized regularization. In this paper, for a relatively broad class of loss functions and boosting algorithms (including $L^2$-boost, LogitBoost and AdaBoost, among others), we connect the performance of a stopped iterate to the localized Rademacher/Gaussian complexity of the associated function class. This connection allows us to show that local fixed point analysis, now standard in the analysis of penalized estimators, can be used to derive optimal stopping rules. We derive such stopping rules in detail for various kernel classes, and illustrate the correspondence of our theory with practice for Sobolev kernel classes.

Deep reinforcement learning algorithms have been shown to learn complex tasks using highly general policy classes. However, sparse reward problems remain a significant challenge. Exploration methods based on novelty detection have been particularly successful in such settings but typically require generative or predictive models of the observations, which can be difficult to train when the observations are very high-dimensional and complex, as in the case of raw images. We propose a novelty detection algorithm for exploration that is based entirely on discriminatively trained exemplar models, where classifiers are trained to discriminate each visited state against all others. Intuitively, novel states are easier to distinguish against other states seen during training. We show that this kind of discriminative modeling corresponds to implicit density estimation, and that it can be combined with count-based exploration to produce competitive results on a range of popular benchmark tasks, including state-of-the-art results on challenging egocentric observations in the vizDoom benchmark.

In reinforcement learning, agents learn by performing actions and observing their outcomes. Sometimes, it is desirable for a human operator to interrupt an agent in order to prevent dangerous situations from happening. Yet, as part of their learning process, agents may link these interruptions, that impact their reward, to specific states and deliberately avoid them. The situation is particularly challenging in a multi-agent context because agents might not only learn from their own past interruptions, but also from those of other agents. Orseau and Armstrong defined safe interruptibility for one learner, but their work does not naturally extend to multi-agent systems. This paper introduces dynamic safe interruptibility, an alternative definition more suited to decentralized learning problems, and studies this notion in two learning frameworks: joint action learners and independent learners. We give realistic sufficient conditions on the learning algorithm to enable dynamic safe interruptibility in the case of joint action learners, yet show that these conditions are not sufficient for independent learners. We show however that if agents can detect interruptions, it is possible to prune the observations to ensure dynamic safe interruptibility even for independent learners.