NeurIPS 2017 论文列表

We introduce a solid harmonic wavelet scattering representation, invariant to rigid motion and stable to deformations, for regression and classification of 2D and 3D signals. Solid harmonic wavelets are computed by multiplying solid harmonic functions with Gaussian windows dilated at different scales. Invariant scattering coefficients are obtained by cascading such wavelet transforms with the complex modulus nonlinearity. We study an application of solid harmonic scattering invariants to the estimation of quantum molecular energies, which are also invariant to rigid motion and stable with respect to deformations. A multilinear regression over scattering invariants provides close to state of the art results over small and large databases of organic molecules.

We present a new approach to learn compressible representations in deep architectures with an end-to-end training strategy. Our method is based on a soft (continuous) relaxation of quantization and entropy, which we anneal to their discrete counterparts throughout training. We showcase this method for two challenging applications: Image compression and neural network compression. While these tasks have typically been approached with different methods, our soft-to-hard quantization approach gives results competitive with the state-of-the-art for both.

At the heart of deep learning we aim to use neural networks as function approximators - training them to produce outputs from inputs in emulation of a ground truth function or data creation process. In many cases we only have access to input-output pairs from the ground truth, however it is becoming more common to have access to derivatives of the target output with respect to the input -- for example when the ground truth function is itself a neural network such as in network compression or distillation. Generally these target derivatives are not computed, or are ignored. This paper introduces Sobolev Training for neural networks, which is a method for incorporating these target derivatives in addition the to target values while training. By optimising neural networks to not only approximate the function’s outputs but also the function’s derivatives we encode additional information about the target function within the parameters of the neural network. Thereby we can improve the quality of our predictors, as well as the data-efficiency and generalization capabilities of our learned function approximation. We provide theoretical justifications for such an approach as well as examples of empirical evidence on three distinct domains: regression on classical optimisation datasets, distilling policies of an agent playing Atari, and on large-scale applications of synthetic gradients. In all three domains the use of Sobolev Training, employing target derivatives in addition to target values, results in models with higher accuracy and stronger generalisation.

We propose a new randomized coordinate descent method for a convex optimization template with broad applications. Our analysis relies on a novel combination of four ideas applied to the primal-dual gap function: smoothing, acceleration, homotopy, and coordinate descent with non-uniform sampling. As a result, our method features the first convergence rate guarantees among the coordinate descent methods, that are the best-known under a variety of common structure assumptions on the template. We provide numerical evidence to support the theoretical results with a comparison to state-of-the-art algorithms.

Random projections have been increasingly adopted for a diverse set of tasks in machine learning involving dimensionality reduction. One specific line of research on this topic has investigated the use of quantization subsequent to projection with the aim of additional data compression. Motivated by applications in nearest neighbor search and linear learning, we revisit the problem of recovering inner products (respectively cosine similarities) in such setting. We show that even under coarse scalar quantization with 3 to 5 bits per projection, the loss in accuracy tends to range from

The {\L}ojasiewicz inequality shows that H\"olderian error bounds on the minimum of convex optimization problems hold almost generically. Here, we clarify results of \citet{Nemi85} who show that H\"olderian error bounds directly controls the performance of restart schemes. The constants quantifying error bounds are of course unobservable, but we show that optimal restart strategies are robust, and searching for the best scheme only increases the complexity by a logarithmic factor compared to the optimal bound. Overall then, restart schemes generically accelerate accelerated methods.

Deep reinforcement learning (DRL) methods such as the Deep Q-Network (DQN) have achieved state-of-the-art results in a variety of challenging, high-dimensional domains. This success is mainly attributed to the power of deep neural networks to learn rich domain representations for approximating the value function or policy. Batch reinforcement learning methods with linear representations, on the other hand, are more stable and require less hyper parameter tuning. Yet, substantial feature engineering is necessary to achieve good results. In this work we propose a hybrid approach -- the Least Squares Deep Q-Network (LS-DQN), which combines rich feature representations learned by a DRL algorithm with the stability of a linear least squares method. We do this by periodically re-training the last hidden layer of a DRL network with a batch least squares update. Key to our approach is a Bayesian regularization term for the least squares update, which prevents over-fitting to the more recent data. We tested LS-DQN on five Atari games and demonstrate significant improvement over vanilla DQN and Double-DQN. We also investigated the reasons for the superior performance of our method. Interestingly, we found that the performance improvement can be attributed to the large batch size used by the LS method when optimizing the last layer.

Semi-supervised learning methods using Generative adversarial networks (GANs) have shown promising empirical success recently. Most of these methods use a shared discriminator/classifier which discriminates real examples from fake while also predicting the class label. Motivated by the ability of the GANs generator to capture the data manifold well, we propose to estimate the tangent space to the data manifold using GANs and employ it to inject invariances into the classifier. In the process, we propose enhancements over existing methods for learning the inverse mapping (i.e., the encoder) which greatly improves in terms of semantic similarity of the reconstructed sample with the input sample. We observe considerable empirical gains in semi-supervised learning over baselines, particularly in the cases when the number of labeled examples is low. We also provide insights into how fake examples influence the semi-supervised learning procedure.

Convolutional neural networks (CNNs) have recently been applied to the optical flow estimation problem. As training the CNNs requires sufficiently large ground truth training data, existing approaches resort to synthetic, unrealistic datasets. On the other hand, unsupervised methods are capable of leveraging real-world videos for training where the ground truth flow fields are not available. These methods, however, rely on the fundamental assumptions of brightness constancy and spatial smoothness priors which do not hold near motion boundaries. In this paper, we propose to exploit unlabeled videos for semi-supervised learning of optical flow with a Generative Adversarial Network. Our key insight is that the adversarial loss can capture the structural patterns of flow warp errors without making explicit assumptions. Extensive experiments on benchmark datasets demonstrate that the proposed semi-supervised algorithm performs favorably against purely supervised and semi-supervised learning schemes.

Intrinsic decomposition from a single image is a highly challenging task, due to its inherent ambiguity and the scarcity of training data. In contrast to traditional fully supervised learning approaches, in this paper we propose learning intrinsic image decomposition by explaining the input image. Our model, the Rendered Intrinsics Network (RIN), joins together an image decomposition pipeline, which predicts reflectance, shape, and lighting conditions given a single image, with a recombination function, a learned shading model used to recompose the original input based off of intrinsic image predictions. Our network can then use unsupervised reconstruction error as an additional signal to improve its intermediate representations. This allows large-scale unlabeled data to be useful during training, and also enables transferring learned knowledge to images of unseen object categories, lighting conditions, and shapes. Extensive experiments demonstrate that our method performs well on both intrinsic image decomposition and knowledge transfer.

Selective classification techniques (also known as reject option) have not yet been considered in the context of deep neural networks (DNNs). These techniques can potentially significantly improve DNNs prediction performance by trading-off coverage. In this paper we propose a method to construct a selective classifier given a trained neural network. Our method allows a user to set a desired risk level. At test time, the classifier rejects instances as needed, to grant the desired risk (with high probability). Empirical results over CIFAR and ImageNet convincingly demonstrate the viability of our method, which opens up possibilities to operate DNNs in mission-critical applications. For example, using our method an unprecedented 2% error in top-5 ImageNet classification can be guaranteed with probability 99.9%, with almost 60% test coverage.

Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice for images, audio and video data, the atoms in molecules are not restricted to a grid. Instead, their precise locations contain essential physical information, that would get lost if discretized. Thus, we propose to use continuous-filter convolutional layers to be able to model local correlations without requiring the data to lie on a grid. We apply those layers in SchNet: a novel deep learning architecture modeling quantum interactions in molecules. We obtain a joint model for the total energy and interatomic forces that follows fundamental quantum-chemical principles. Our architecture achieves state-of-the-art performance for benchmarks of equilibrium molecules and molecular dynamics trajectories. Finally, we introduce a more challenging benchmark with chemical and structural variations that suggests the path for further work.

Gradient matching is a promising tool for learning parameters and state dynamics of ordinary differential equations. It is a grid free inference approach, which, for fully observable systems is at times competitive with numerical integration. However, for many real-world applications, only sparse observations are available or even unobserved variables are included in the model description. In these cases most gradient matching methods are difficult to apply or simply do not provide satisfactory results. That is why, despite the high computational cost, numerical integration is still the gold standard in many applications. Using an existing gradient matching approach, we propose a scalable variational inference framework which can infer states and parameters simultaneously, offers computational speedups, improved accuracy and works well even under model misspecifications in a partially observable system.

Given recent deep learning results that demonstrate the ability to effectively optimize high-dimensional non-convex functions with gradient descent optimization on GPUs, we ask in this paper whether symbolic gradient optimization tools such as Tensorflow can be effective for planning in hybrid (mixed discrete and continuous) nonlinear domains with high dimensional state and action spaces? To this end, we demonstrate that hybrid planning with Tensorflow and RMSProp gradient descent is competitive with mixed integer linear program (MILP) based optimization on piecewise linear planning domains (where we can compute optimal solutions) and substantially outperforms state-of-the-art interior point methods for nonlinear planning domains. Furthermore, we remark that Tensorflow is highly scalable, converging to a strong plan on a large-scale concurrent domain with a total of 576,000 continuous action parameters distributed over a horizon of 96 time steps and 100 parallel instances in only 4 minutes. We provide a number of insights that clarify such strong performance including observations that despite long horizons, RMSProp avoids both the vanishing and exploding gradient problems. Together these results suggest a new frontier for highly scalable planning in nonlinear hybrid domains by leveraging GPUs and the power of recent advances in gradient descent with highly optimized toolkits like Tensorflow.

We propose a scalable algorithm for model selection in sigmoid belief networks (SBNs), based on the factorized asymptotic Bayesian (FAB) framework. We derive the corresponding generalized factorized information criterion (gFIC) for the SBN, which is proven to be statistically consistent with the marginal log-likelihood. To capture the dependencies within hidden variables in SBNs, a recognition network is employed to model the variational distribution. The resulting algorithm, which we call FABIA, can simultaneously execute both model selection and inference by maximizing the lower bound of gFIC. On both synthetic and real data, our experiments suggest that FABIA, when compared to state-of-the-art algorithms for learning SBNs, $(i)$ produces a more concise model, thus enabling faster testing; $(ii)$ improves predictive performance; $(iii)$ accelerates convergence; and $(iv)$ prevents overfitting.

For applications as varied as Bayesian neural networks, determinantal point processes, elliptical graphical models, and kernel learning for Gaussian processes (GPs), one must compute a log determinant of an n by n positive definite matrix, and its derivatives---leading to prohibitive O(n^3) computations. We propose novel O(n) approaches to estimating these quantities from only fast matrix vector multiplications (MVMs). These stochastic approximations are based on Chebyshev, Lanczos, and surrogate models, and converge quickly even for kernel matrices that have challenging spectra. We leverage these approximations to develop a scalable Gaussian process approach to kernel learning. We find that Lanczos is generally superior to Chebyshev for kernel learning, and that a surrogate approach can be highly efficient and accurate with popular kernels.

Gaussian processes are rich distributions over functions, with generalization properties determined by a kernel function. When used for long-range extrapolation, predictions are particularly sensitive to the choice of kernel parameters. It is therefore critical to account for kernel uncertainty in our predictive distributions. We propose a distribution over kernels formed by modelling a spectral mixture density with a Levy process. The resulting distribution has support for all stationary covariances---including the popular RBF, periodic, and Matern kernels---combined with inductive biases which enable automatic and data efficient learning, long-range extrapolation, and state of the art predictive performance. The proposed model also presents an approach to spectral regularization, as the Levy process introduces a sparsity-inducing prior over mixture components, allowing automatic selection over model order and pruning of extraneous components. We exploit the algebraic structure of the proposed process for O(n) training and O(1) predictions. We perform extrapolations having reasonable uncertainty estimates on several benchmarks, show that the proposed model can recover flexible ground truth covariances and that it is robust to errors in initialization.

Generalized Linear Bandits (GLBs), a natural extension of the stochastic linear bandits, has been popular and successful in recent years. However, existing GLBs scale poorly with the number of rounds and the number of arms, limiting their utility in practice. This paper proposes new, scalable solutions to the GLB problem in two respects. First, unlike existing GLBs, whose per-time-step space and time complexity grow at least linearly with time $t$, we propose a new algorithm that performs online computations to enjoy a constant space and time complexity. At its heart is a novel Generalized Linear extension of the Online-to-confidence-set Conversion (GLOC method) that takes \emph{any} online learning algorithm and turns it into a GLB algorithm. As a special case, we apply GLOC to the online Newton step algorithm, which results in a low-regret GLB algorithm with much lower time and memory complexity than prior work. Second, for the case where the number $N$ of arms is very large, we propose new algorithms in which each next arm is selected via an inner product search. Such methods can be implemented via hashing algorithms (i.e., ``hash-amenable'') and result in a time complexity sublinear in $N$. While a Thompson sampling extension of GLOC is hash-amenable, its regret bound for $d$-dimensional arm sets scales with $d^{3/2}$, whereas GLOC's regret bound scales with $d$. Towards closing this gap, we propose a new hash-amenable algorithm whose regret bound scales with $d^{5/4}$. Finally, we propose a fast approximate hash-key computation (inner product) with a better accuracy than the state-of-the-art, which can be of independent interest. We conclude the paper with preliminary experimental results confirming the merits of our methods.

Recommendation for e-commerce with a mix of durable and nondurable goods has characteristics that distinguish it from the well-studied media recommendation problem. The demand for items is a combined effect of form utility and time utility, i.e., a product must both be intrinsically appealing to a consumer and the time must be right for purchase. In particular for durable goods, time utility is a function of inter-purchase duration within product category because consumers are unlikely to purchase two items in the same category in close temporal succession. Moreover, purchase data, in contrast to rating data, is implicit with non-purchases not necessarily indicating dislike. Together, these issues give rise to the positive-unlabeled demand-aware recommendation problem that we pose via joint low-rank tensor completion and product category inter-purchase duration vector estimation. We further relax this problem and propose a highly scalable alternating minimization approach with which we can solve problems with millions of users and millions of items in a single thread. We also show superior prediction accuracies on multiple real-world datasets.