We are interested in gradient-based Explicit Generative Modeling where samples can be derived from iterative gradient updates based on an estimate of the score function of the data distribution. Recent advances in Stochastic Gradient Langevin Dynamics (SGLD) demonstrates impressive results with energy-based models on high-dimensional and complex data distributions. Stein Variational Gradient Descent (SVGD) is a deterministic sampling algorithm that iteratively transports a set of particles to approximate a given distribution, based on functional gradient descent that decreases the KL divergence. SVGD has promising results on several Bayesian inference applications. However, applying SVGD on high dimensional problems is still under-explored. The goal of this work is to study high dimensional inference with SVGD. We first identify key challenges in practical kernel SVGD inference in high-dimension. We propose noise conditional kernel SVGD (NCK-SVGD), that works in tandem with the recently introduced Noise Conditional Score Network estimator. NCK is crucial for successful inference with SVGD in high dimension, as it adapts the kernel to the noise level of the score estimate. As we anneal the noise, NCK-SVGD targets the real data distribution. We then extend the annealed SVGD with an entropic regularization. We show that this offers a flexible control between sample quality and diversity, and verify it empirically by precision and recall evaluations. The NCK-SVGD produces samples comparable to GANs and annealed SGLD on computer vision benchmarks, including MNIST and CIFAR-10.
University of Cambridge（剑桥大学）；Microsoft Research Cambridge（微软研究院剑桥分部）；Imperial College London（帝国理工学院）；The Alan Turing Institute（阿兰·图灵研究所）
Kernelized Stein discrepancy (KSD), though being extensively used in goodness-of-fit tests and model learning, suffers from the curse-of-dimensionality. We address this issue by proposing the sliced Stein discrepancy and its scalable and kernelized variants, which employ kernel-based test functions defined on the optimal one-dimensional projections. When applied to goodness-of-fit tests, extensive experiments show the proposed discrepancy significantly outperforms KSD and various baselines in high dimensions. For model learning, we show its advantages over existing Stein discrepancy baselines …
Generative adversarial networks (GANs) with clustered latent spaces can perform conditional generation in a completely unsupervised manner. In the real world, the salient attributes of unlabeled data can be imbalanced. However, most of existing unsupervised conditional GANs cannot cluster attributes of these data in their latent spaces properly because they assume uniform distributions of the attributes. To address this problem, we theoretically derive Stein latent optimization that provides reparameterizable gradient estimations of the latent distribution parameters assuming a Gaussian mixtur…
Bioinformatics Institute, A*STAR（新加坡科技研究局生物信息学研究所）；Huaiyin Normal University（淮阴师范学院）；Nanjing Normal University（南京师范大学）；University of Alberta（阿尔伯塔大学）
Generative adversarial networks (GANs), famous for the capability of learning complex underlying data distribution, are however known to be tricky in the training process, which would probably result in mode collapse or performance deterioration. Current approaches of dealing with GANs' issues almost utilize some practical training techniques for the purpose of regularization, which on the other hand undermines the convergence and theoretical soundness of GAN. In this paper, we propose to stabilize GAN training via a novel particle-based variational inference -- Langevin Stein variational grad…
State University of New York at Buffalo（纽约州立大学布法罗分校）
Learning with kernels is an important concept in machine learning. Standard approaches for kernel methods often use predefined kernels that require careful selection of hyperparameters. To mitigate this burden, we propose in this paper a framework to construct and learn a data-dependent kernel based on random features and implicit spectral distributions that are parameterized by deep neural networks. The constructed network (called KernelNet) can be applied to deep generative modeling in various scenarios, including two popular learning paradigms in deep generative models, MMD-GAN and implicit…
NICTA（澳大利亚国家信息与通信技术研究院）；University of Queensland（昆士兰大学）；Australian National University（澳大利亚国立大学）
Recent advances suggest that a wide range of computer vision problems can be addressed more appropriately by considering non-Euclidean geometry. This paper tackles the problem of sparse coding and dictionary learning in the space of symmetric positive definite matrices, which form a Riemannian manifold. With the aid of the recently introduced Stein kernel (related to a symmetric version of Bregman matrix divergence), we propose to perform sparse coding by embedding Riemannian manifolds into reproducing kernel Hilbert spaces. This leads to a convex and kernel version of the Lasso problem, which…
We propose two novel samplers to generate high-quality samples from a given (un-normalized) probability density. Motivated by the success of generative adversarial networks, we construct our samplers using deep neural networks that transform a reference distribution to the target distribution. Training schemes are developed to minimize two variations of the Stein discrepancy, which is designed to work with un-normalized densities. Once trained, our samplers are able to generate samples instantaneously. We show that the proposed methods are theoretically sound and experience fewer convergence i…
Kernel PCA is a powerful feature extractor which recently has seen a reformulation in the context of Restricted Kernel Machines (RKMs). These RKMs allow for a representation of kernel PCA in terms of hidden and visible units similar to Restricted Boltzmann Machines. This connection has led to insights on how to use kernel PCA in a generative procedure, called generative kernel PCA. In this paper, the use of generative kernel PCA for exploring latent spaces of datasets is investigated. New points can be generated by gradually moving in the latent space, which allows for an interpretation of the…
Rutgers University（罗格斯大学）；University of Patras（帕特雷大学）
Generative adversarial networks (GANs) are designed with the help of min-max optimization problems that are solved with stochastic gradient-type algorithms which are known to be non-robust. In this work we revisit a non-adversarial method based on kernels which relies on a pure minimization problem and propose a simple stochastic gradient algorithm for the computation of its solution. Using simplified tools from Stochastic Approximation theory we demonstrate that batch versions of the algorithm or smoothing of the gradient do not improve convergence. These observations allow for the developmen…
StAD: Stein Amortized Divergence for Fast Likelihoods with Diffusion and Flow
Institute of Astronomy（天文研究所）；Kavli Institute for Cosmology, University of Cambridge, Cambridge, UK（剑桥大学卡文迪许实验室，剑桥，英国）；Research Computing Services, University of Cambridge, Cambridge, UK（剑桥大学研究计算服务）；The Oskar Klein Centre, Department of Physics, Stockholm University, Stockholm, SE（斯德哥尔摩大学物理系奥斯卡·克莱因中心）；Cavendish Laboratory, Department of Physics, University of Cambridge, Cambridge, UK（剑桥大学物理系卡文迪许实验室）
Much of machine learning relies on comparing distributions with discrepancy measures. Stein's method creates discrepancy measures between two distributions that require only the unnormalized density of one and samples from the other. Stein discrepancies can be combined with kernels to define kernelized Stein discrepancies (KSDs). While kernels make Stein discrepancies tractable, they pose several challenges in high dimensions. We introduce kernelized complete conditional Stein discrepancies (KCC-SDs). Complete conditionals turn a multivariate distribution into multiple univariate distributions…
University of Electronic Science and Technology of China（电子科技大学）；Harbin Institute of Technology（哈尔滨工业大学）；Peng Cheng Lab（鹏城实验室）
Stein variational gradient descent (SVGD) and its variants have shown promising successes in approximate inference for complex distributions. In practice, we notice that the kernel used in SVGD-based methods has a decisive effect on the empirical performance. Radial basis function (RBF) kernel with median heuristics is a common choice in previous approaches, but unfortunately this has proven to be sub-optimal. Inspired by the paradigm of Multiple Kernel Learning (MKL), our solution to this flaw is using a combination of multiple kernels to approximate the optimal kernel, rather than a single o…
Non-parametric goodness-of-fit testing procedures based on kernel Stein discrepancies (KSD) are promising approaches to validate general unnormalised distributions in various scenarios. Existing works focused on studying kernel choices to boost test performances. However, the choices of (non-unique) Stein operators also have considerable effect on the test performances. Inspired by the standardisation technique that was originally developed to better derive approximation properties for normal distributions, we present a unifying framework, called standardisation-function kernel Stein discrepan…
University of Oxford（牛津大学）；The Alan Turing Institute（阿兰·图灵研究所）
Score-based kernelised Stein discrepancy (KSD) tests have emerged as a powerful tool for the goodness of fit tests, especially in high dimensions; however, the test performance may depend on the choice of kernels in an underlying reproducing kernel Hilbert space (RKHS). Here we assess the effect of RKHS choice for KSD tests of random networks models, developed for exponential random graph models (ERGMs) in Xu and Reinert (2021)and for synthetic graph generators in Xu and Reinert (2022). We investigate the power performance and the computational runtime of the test in different scenarios, inclu…
Stein variational gradient descent (SVGD) is a particle-based inference algorithm that leverages gradient information for efficient approximate inference. In this work, we enhance SVGD by leveraging preconditioning matrices, such as the Hessian and Fisher information matrix, to incorporate geometric information into SVGD updates. We achieve this by presenting a generalization of SVGD that replaces the scalar-valued kernels in vanilla SVGD with more general matrix-valued kernels. This yields a significant extension of SVGD, and more importantly, allows us to flexibly incorporate various precond…
Stein variational gradient descent (SVGD) is a non-parametric inference algorithm that evolves a set of particles to fit a given distribution of interest. We analyze the non-asymptotic properties of SVGD, showing that there exists a set of functions, which we call the Stein matching set, whose expectations are exactly estimated by any set of particles that satisfies the fixed point equation of SVGD. This set is the image of Stein operator applied on the feature maps of the positive definite kernel used in SVGD. Our results provide a theoretical framework for analyzing the properties of SVGD wi…
CREST（经济与统计研究中心）；ENSAE（法国国立统计与经济管理学院）；Institut Polytechnique de Paris（巴黎理工学院）；CAS（中国科学院）；MINES ParisTech（巴黎高等矿业学院）；CMAP（应用数学中心）；Ecole Polytechnique（巴黎综合理工学院）；CNRS（法国国家科学研究中心）；DMA（数学系）；Ecole Normale Supérieure（巴黎高等师范学院）
Among dissimilarities between probability distributions, the Kernel Stein Discrepancy (KSD) has received much interest recently. We investigate the properties of its Wasserstein gradient flow to approximate a target probability distribution $π$ on $\mathbb{R}^d$, known up to a normalization constant. This leads to a straightforwardly implementable, deterministic score-based method to sample from $π$, named KSD Descent, which uses a set of particles to approximate $π$. Remarkably, owing to a tractable loss function, KSD Descent can leverage robust parameter-free optimization schemes such as L-B…
MPI for Intelligent Systems（马克斯·普朗克智能系统研究所）；The Institute of Statistical Mathematics（统计数学研究所）；University of Cambridge（剑桥大学）；University College London（伦敦大学学院）
A mean function in reproducing kernel Hilbert space, or a kernel mean, is an important part of many applications ranging from kernel principal component analysis to Hilbert-space embedding of distributions. Given finite samples, an empirical average is the standard estimate for the true kernel mean. We show that this estimator can be improved via a well-known phenomenon in statistics called Stein's phenomenon. After consideration, our theoretical analysis reveals the existence of a wide class of estimators that are better than the standard. Focusing on a subset of this class, we propose effici…
Stein importance sampling is a widely applicable technique based on kernelized Stein discrepancy, which corrects the output of approximate sampling algorithms by reweighting the empirical distribution of the samples. A general analysis of this technique is conducted for the previously unconsidered setting where samples are obtained via the simulation of a Markov chain, and applies to an arbitrary underlying Polish space. We prove that Stein importance sampling yields consistent estimators for quantities related to a target distribution of interest by using samples obtained from a geometrically…
We derive a new discrepancy statistic for measuring differences between two probability distributions based on combining Stein's identity with the reproducing kernel Hilbert space theory. We apply our result to test how well a probabilistic model fits a set of observations, and derive a new class of powerful goodness-of-fit tests that are widely applicable for complex and high dimensional distributions, even for those with computationally intractable normalization constants. Both theoretical and empirical properties of our methods are studied thoroughly.
Synthetic data generation has become a key ingredient for training machine learning procedures, addressing tasks such as data augmentation, analysing privacy-sensitive data, or visualising representative samples. Assessing the quality of such synthetic data generators hence has to be addressed. As (deep) generative models for synthetic data often do not admit explicit probability distributions, classical statistical procedures for assessing model goodness-of-fit may not be applicable. In this paper, we propose a principled procedure to assess the quality of a synthetic data generator. The proc…
Stanford University（斯坦福大学）；Preferred Networks；The Institute of Statistical Mathematics（统计数理研究所）
We formalize an equivalence between two popular methods for Bayesian inference: Stein variational gradient descent (SVGD) and black-box variational inference (BBVI). In particular, we show that BBVI corresponds precisely to SVGD when the kernel is the neural tangent kernel. Furthermore, we interpret SVGD and BBVI as kernel gradient flows; we do this by leveraging the recent perspective that views SVGD as a gradient flow in the space of probability distributions and showing that BBVI naturally motivates a Riemannian structure on that space. We observe that kernel gradient flow also describes dy…
Stanford University（斯坦福大学）；Microsoft Research New England（微软新英格兰研究院）
Approximate Markov chain Monte Carlo (MCMC) offers the promise of more rapid sampling at the cost of more biased inference. Since standard MCMC diagnostics fail to detect these biases, researchers have developed computable Stein discrepancy measures that provably determine the convergence of a sample to its target distribution. This approach was recently combined with the theory of reproducing kernels to define a closed-form kernel Stein discrepancy (KSD) computable by summing kernel evaluations across pairs of sample points. We develop a theory of weak convergence for KSDs based on Stein's me…
The Chinese University of Hong Kong, Shenzhen（香港中文大学（深圳））；University of Texas at Austin（德克萨斯大学奥斯汀分校）；Shanghai Jiao Tong University（上海交通大学）
There are two types of deep generative models: explicit and implicit. The former defines an explicit density form that allows likelihood inference; while the latter targets a flexible transformation from random noise to generated samples. While the two classes of generative models have shown great power in many applications, both of them, when used alone, suffer from respective limitations and drawbacks. To take full advantages of both models and enable mutual compensation, we propose a novel joint training framework that bridges an explicit (unnormalized) density estimator and an implicit sam…
Copula-Stein Discrepancy: A Generator-Based Stein Operator for Archimedean Dependence
Department of Mathematics, University of Louisiana at Lafayette, Lafayette, Louisiana, USA（路易斯安那州拉法叶大学数学系）；Department of Statistics, formerly of Presidency College, Kolkata, India（加德满都大学统计系）
Controlling Moments with Kernel Stein Discrepancies
Newcastle University（纽卡斯尔大学）；University College London（伦敦大学学院）；Gatsby Computational Neuroscience Unit, UCL（伦敦大学学院盖茨比计算神经科学单元）；Microsoft Research New England（微软研究院新英格兰分部）
A Kernel Stein Test for Comparing Latent Variable Models
University College London（伦敦大学学院）；Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；Google Research（谷歌研究院）；Microsoft Research New England（微软新英格兰研究院）；The Institute of Statistical Mathematics（统计数学研究所）
Measure transport underpins several recent algorithms for posterior approximation in the Bayesian context, wherein a transport map is sought to minimise the Kullback--Leibler divergence (KLD) from the posterior to the approximation. The KLD is a strong mode of convergence, requiring absolute continuity of measures and placing restrictions on which transport maps can be permitted. Here we propose to minimise a kernel Stein discrepancy (KSD) instead, requiring only that the set of transport maps is dense in an $L^2$ sense and demonstrating how this condition can be validated. The consistency of …
Large-scale kernel approximation is an important problem in machine learning research. Approaches using random Fourier features have become increasingly popular [Rahimi and Recht, 2007], where kernel approximation is treated as empirical mean estimation via Monte Carlo (MC) or Quasi-Monte Carlo (QMC) integration [Yang et al., 2014]. A limitation of the current approaches is that all the features receive an equal weight summing to 1. In this paper, we propose a novel shrinkage estimator from "Stein effect", which provides a data-driven weighting strategy for random features and enjoys theoretic…
University College London（伦敦大学学院）；KAUST（阿卜杜拉国王科技大学）
We study the Stein Variational Gradient Descent (SVGD) algorithm, which optimises a set of particles to approximate a target probability distribution $π\propto e^{-V}$ on $\mathbb{R}^d$. In the population limit, SVGD performs gradient descent in the space of probability distributions on the KL divergence with respect to $π$, where the gradient is smoothed through a kernel integral operator. In this paper, we provide a novel finite time analysis for the SVGD algorithm. We provide a descent lemma establishing that the algorithm decreases the objective at each iteration, and rates of convergence …
Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；Kyoto University（京都大学）；RIKEN AIP（理化学研究所AIP）
We address the problem of non-parametric multiple model comparison: given $l$ candidate models, decide whether each candidate is as good as the best one(s) or worse than it. We propose two statistical tests, each controlling a different notion of decision errors. The first test, building on the post selection inference framework, provably controls the number of best models that are wrongly declared worse (false positive rate). The second test is based on multiple correction, and controls the proportion of the models declared worse but are in fact as good as the best (false discovery rate). We …
Department of Computer Science, The University of Texas at Austin（德克萨斯大学奥斯汀分校计算机科学系）；School of Mathematical Sciences, Zhejiang University（浙江大学数学科学学院）
We propose a novel distributed inference algorithm for continuous graphical models, by extending Stein variational gradient descent (SVGD) to leverage the Markov dependency structure of the distribution of interest. Our approach combines SVGD with a set of structured local kernel functions defined on the Markov blanket of each node, which alleviates the curse of high dimensionality and simultaneously yields a distributed algorithm for decentralized inference tasks. We justify our method with theoretical analysis and show that the use of local kernels can be viewed as a new type of localized ap…
Aalto University（阿尔托大学）；Department of Computer Science（计算机科学系）
Approximate Bayesian inference estimates descriptors of an intractable target distribution - in essence, an optimization problem within a family of distributions. For example, Langevin dynamics (LD) extracts asymptotically exact samples from a diffusion process because the time evolution of its marginal distributions constitutes a curve that minimizes the KL-divergence via steepest descent in the Wasserstein space. Parallel to LD, Stein variational gradient descent (SVGD) similarly minimizes the KL, albeit endowed with a novel Stein-Wasserstein distance, by deterministically transporting a set…
Imperial College London（帝国理工学院）；The Alan Turing Institute（艾伦·图灵研究所）；University of Edinburgh（爱丁堡大学）
Bayesian inference problems require sampling or approximating high-dimensional probability distributions. The focus of this paper is on the recently introduced Stein variational gradient descent methodology, a class of algorithms that rely on iterated steepest descent steps with respect to a reproducing kernel Hilbert space norm. This construction leads to interacting particle systems, the mean-field limit of which is a gradient flow on the space of probability distributions equipped with a certain geometrical structure. We leverage this viewpoint to shed some light on the convergence properti…
We propose and analyse a novel nonparametric goodness of fit testing procedure for exchangeable exponential random graph models (ERGMs) when a single network realisation is observed. The test determines how likely it is that the observation is generated from a target unnormalised ERGM density. Our test statistics are derived from a kernel Stein discrepancy, a divergence constructed via Steins method using functions in a reproducing kernel Hilbert space, combined with a discrete Stein operator for ERGMs. The test is a Monte Carlo test based on simulated networks from the target ERGM. We show th…
We propose a general purpose variational inference algorithm that forms a natural counterpart of gradient descent for optimization. Our method iteratively transports a set of particles to match the target distribution, by applying a form of functional gradient descent that minimizes the KL divergence. Empirical studies are performed on various real world models and datasets, on which our method is competitive with existing state-of-the-art methods. The derivation of our method is based on a new theoretical result that connects the derivative of KL divergence under smooth transforms with Stein'…
ETH Zürich（苏黎世联邦理工学院）；Humboldt University of Berlin（柏林洪堡大学）
Ensembles of deep neural networks have achieved great success recently, but they do not offer a proper Bayesian justification. Moreover, while they allow for averaging of predictions over several hypotheses, they do not provide any guarantees for their diversity, leading to redundant solutions in function space. In contrast, particle-based inference methods, such as Stein variational gradient descent (SVGD), offer a Bayesian framework, but rely on the choice of a kernel to measure the similarity between ensemble members. In this work, we study different SVGD methods operating in the weight spa…
Uniform-in-time Propagation-of-Chaos for Stein Variational Gradient Descent
University of California, Davis（加州大学戴维斯分校）；University of North Carolina at Chapel Hill（北卡罗来纳大学教堂山分校）；ENSAE Institut Polytechnique de Paris（巴黎理工学院ENSAE）
University of Bath（巴斯大学）；The Alan Turing Institute（艾伦·图灵研究所）；Monash University（莫纳什大学）；Massachusetts Institute of Technology（麻省理工学院）；Heidelberg University（海德堡大学）
Finite-Particle Rates for Regularized Stein Variational Gradient Descent
Department of Mathematics, Georgia Institute of Technology（佐治亚理工学院数学系）；Department of Statistics, University of California, Davis（加州大学戴维斯分校统计系）；Department of Statistics and Operations Research, University of North Carolina, Chapel Hill（北卡罗来纳大学夏洛特分校统计与运筹学系）；Department of Statistics, University of Chicago（芝加哥大学统计系）
Microsoft Research New England（微软新英格兰研究院）；Microsoft Research Asia（微软亚洲研究院）
We introduce a new family of particle evolution samplers suitable for constrained domains and non-Euclidean geometries. Stein Variational Mirror Descent and Mirrored Stein Variational Gradient Descent minimize the Kullback-Leibler (KL) divergence to constrained target distributions by evolving particles in a dual space defined by a mirror map. Stein Variational Natural Gradient exploits non-Euclidean geometry to more efficiently minimize the KL divergence to unconstrained targets. We derive these samplers from a new class of mirrored Stein operators and adaptive kernels developed in this work.…
