We introduce $\textit{Stein transport}$, a novel methodology for Bayesian inference designed to efficiently push an ensemble of particles along a predefined curve of tempered probability distributions. The driving vector field is chosen from a reproducing kernel Hilbert space and can be derived either through a suitable kernel ridge regression formulation or as an infinitesimal optimal transport map in the Stein geometry. The update equations of Stein transport resemble those of Stein variational gradient descent (SVGD), but introduce a time-varying score function as well as specific weights attached to the particles. While SVGD relies on convergence in the long-time limit, Stein transport reaches its posterior approximation at finite time $t=1$. Studying the mean-field limit, we discuss the errors incurred by regularisation and finite-particle effects, and we connect Stein transport to birth-death dynamics and Fisher-Rao gradient flows. In a series of experiments, we show that in comparison to SVGD, Stein transport not only often reaches more accurate posterior approximations with a significantly reduced computational budget, but that it also effectively mitigates the variance collapse phenomenon commonly observed in SVGD.
Courant Institute of Mathematical Sciences, New York University（纽约大学库朗数学科学研究所）
This work presents a multilevel variant of Stein variational gradient descent to more efficiently sample from target distributions. The key ingredient is a sequence of distributions with growing fidelity and costs that converges to the target distribution of interest. For example, such a sequence of distributions is given by a hierarchy of ever finer discretization levels of the forward model in Bayesian inverse problems. The proposed multilevel Stein variational gradient descent moves most of the iterations to lower, cheaper levels with the aim of requiring only a few iterations on the higher…
We propose a measure of the impact of any two choices of prior distributions by quantifying the Wasserstein distance between the respective resulting posterior distributions at any fixed sample size. We illustrate this measure on the normal, Binomial and Poisson models.
We prove semi-empirical concentration inequalities for random variables which are given as possibly nonlinear functions of independent random variables. These inequalities describe concentration of random variable in terms of the data/distribution-dependent Efron-Stein (ES) estimate of its variance and they do not require any additional assumptions on the moments. In particular, this allows us to state semi-empirical Bernstein type inequalities for general functions of unbounded random variables, which gives user-friendly concentration bounds for cases where related methods (e.g. bounded diffe…
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'…
Continual learning aims to enable machine learning models to learn a general solution space for past and future tasks in a sequential manner. Conventional models tend to forget the knowledge of previous tasks while learning a new task, a phenomenon known as catastrophic forgetting. When using Bayesian models in continual learning, knowledge from previous tasks can be retained in two ways: 1). posterior distributions over the parameters, containing the knowledge gained from inference in previous tasks, which then serve as the priors for the following task; 2). coresets, containing knowledge of …
This paper introduces Distributed Stein Variational Gradient Descent (DSVGD), a non-parametric generalized Bayesian inference framework for federated learning. DSVGD maintains a number of non-random and interacting particles at a central server to represent the current iterate of the model global posterior. The particles are iteratively downloaded and updated by one of the agents with the end goal of minimizing the global free energy. By varying the number of particles, DSVGD enables a flexible trade-off between per-iteration communication load and number of communication rounds. DSVGD is show…
Institute of Mathematics, Universität Potsdam（波茨坦大学数学研究所）；WIAS Berlin（柏林应用分析与随机学研究所）
Stein variational gradient descent (SVGD) refers to a class of methods for Bayesian inference based on interacting particle systems. In this paper, we consider the originally proposed deterministic dynamics as well as a stochastic variant, each of which represent one of the two main paradigms in Bayesian computational statistics: variational inference and Markov chain Monte Carlo. As it turns out, these are tightly linked through a correspondence between gradient flow structures and large-deviation principles rooted in statistical physics. To expose this relationship, we develop the cotangent …
Generalised Bayesian inference updates prior beliefs using a loss function, rather than a likelihood, and can therefore be used to confer robustness against possible mis-specification of the likelihood. Here we consider generalised Bayesian inference with a Stein discrepancy as a loss function, motivated by applications in which the likelihood contains an intractable normalisation constant. In this context, the Stein discrepancy circumvents evaluation of the normalisation constant and produces generalised posteriors that are either closed form or accessible using standard Markov chain Monte Ca…
Bayesian Deep Learning for Remaining Useful Life Estimation via Stein Variational Gradient Descent
Concordia University（康考迪亚大学）；Gina Cody School of Engineering and Computer Science（吉娜·科迪工程与计算机科学学院）；Università degli Studi di Padova（帕多瓦大学）；Mila-Quebec AI Institute（米拉-魁北克人工智能研究所）
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…
In Bayesian inference, the posterior distributions are difficult to obtain analytically for complex models such as neural networks. Variational inference usually uses a parametric distribution for approximation, from which we can easily draw samples. Recently discrete approximation by particles has attracted attention because of its high expression ability. An example is Stein variational gradient descent (SVGD), which iteratively optimizes particles. Although SVGD has been shown to be computationally efficient empirically, its theoretical properties have not been clarified yet and no finite s…
Insights into complex, high-dimensional data can be obtained by discovering features of the data that match or do not match a model of interest. To formalize this task, we introduce the "data selection" problem: finding a lower-dimensional statistic - such as a subset of variables - that is well fit by a given parametric model of interest. A fully Bayesian approach to data selection would be to parametrically model the value of the statistic, nonparametrically model the remaining "background" components of the data, and perform standard Bayesian model selection for the choice of statistic. How…
Bayesian Numerical Integration with Neural Networks
Bosch Center for Artificial Intelligence（博世人工智能中心）；University of Tübingen（蒂宾根大学）；MPI for Intelligent Systems（马克斯·普朗克智能系统研究所）；University College London（伦敦大学学院）；The Alan Turing Institute（艾伦·图灵研究所）
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 in this work RBM-SVGD, a stochastic version of Stein Variational Gradient Descent (SVGD) method for efficiently sampling from a given probability measure and thus useful for Bayesian inference. The method is to apply the Random Batch Method (RBM) for interacting particle systems proposed by Jin et al to the interacting particle systems in SVGD. While keeping the behaviors of SVGD, it reduces the computational cost, especially when the interacting kernel has long range. Numerical examples verify the efficiency of this new version of SVGD.
Particle-based approximate Bayesian inference approaches such as Stein Variational Gradient Descent (SVGD) combine the flexibility and convergence guarantees of sampling methods with the computational benefits of variational inference. In practice, SVGD relies on the choice of an appropriate kernel function, which impacts its ability to model the target distribution -- a challenging problem with only heuristic solutions. We propose Neural Variational Gradient Descent (NVGD), which is based on parameterizing the witness function of the Stein discrepancy by a deep neural network whose parameters…
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…
Oden Institute for Computational Engineering and Sciences（奥登计算工程与科学研究所）；The University of Texas at Austin（德克萨斯大学奥斯汀分校）
The curse of dimensionality is a longstanding challenge in Bayesian inference in high dimensions. In this work, we propose a projected Stein variational gradient descent (pSVGD) method to overcome this challenge by exploiting the fundamental property of intrinsic low dimensionality of the data informed subspace stemming from ill-posedness of such problems. We adaptively construct the subspace using a gradient information matrix of the log-likelihood, and apply pSVGD to the much lower-dimensional coefficients of the parameter projection. The method is demonstrated to be more accurate and effici…
South China University of Technology（华南理工大学）；King’s College London（伦敦国王学院）
Distributed Stein Variational Gradient Descent (DSVGD) is a non-parametric distributed learning framework for federated Bayesian learning, where multiple clients jointly train a machine learning model by communicating a number of non-random and interacting particles with the server. Since communication resources are limited, selecting the clients with most informative local learning updates can improve the model convergence and communication efficiency. In this paper, we propose two selection schemes for DSVGD based on Kernelized Stein Discrepancy (KSD) and Hilbert Inner Product (HIP). We deri…
We develop singular value shrinkage priors for the mean matrix parameters in the matrix-variate normal model with known covariance matrices. Our priors are superharmonic and put more weight on matrices with smaller singular values. They are a natural generalization of the Stein prior. Bayes estimators and Bayesian predictive densities based on our priors are minimax and dominate those based on the uniform prior in finite samples. In particular, our priors work well when the true value of the parameter has low rank.
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…
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…
University of Texas at Austin（德克萨斯大学奥斯汀分校）；Stanford University（斯坦福大学）
Stein variational gradient descent (SVGD) is a general-purpose optimization-based sampling algorithm that has recently exploded in popularity, but is limited by two issues: it is known to produce biased samples, and it can be slow to converge on complicated distributions. A recently proposed stochastic variant of SVGD (sSVGD) addresses the first issue, producing unbiased samples by incorporating a special noise into the SVGD dynamics such that asymptotic convergence is guaranteed. Meanwhile, Stein variational Newton (SVN), a Newton-like extension of SVGD, dramatically accelerates the convergen…
Empirically, the PAC-Bayesian analysis is known to produce tight risk bounds for practical machine learning algorithms. However, in its naive form, it can only deal with stochastic predictors while such predictors are rarely used and deterministic predictors often performs well in practice. To fill this gap, we develop a new generalization error bound, the PAC-Bayesian transportation bound, unifying the PAC-Bayesian analysis and the chaining method in view of the optimal transportation. It is the first PAC-Bayesian bound that relates the risks of any two predictors according to their distance,…
School of Information Science and Technology（信息科学与技术学院）；College of Mathematics and Statistics（数学与统计学院）；ShanghaiTech University（上海科技大学）；Chongqing University（重庆大学）
Conditional neural control variates for variance reduction in Bayesian inverse problems
Department of Computer Science University of Central Florida（计算机科学系佛罗里达中央大学）；Department of Physics and Maryland Center for Fundamental Physics University of Maryland College Park（物理系马里兰根本物理中心马里兰大学学院公园分校）
University of Toronto（多伦多大学）；Vector Institute（向量研究所）；Tsinghua University（清华大学）
Variational Bayesian neural networks (BNNs) perform variational inference over weights, but it is difficult to specify meaningful priors and approximate posteriors in a high-dimensional weight space. We introduce functional variational Bayesian neural networks (fBNNs), which maximize an Evidence Lower BOund (ELBO) defined directly on stochastic processes, i.e. distributions over functions. We prove that the KL divergence between stochastic processes equals the supremum of marginal KL divergences over all finite sets of inputs. Based on this, we introduce a practical training objective which ap…
Aalto University（阿尔托大学）；University of Manchester（曼彻斯特大学）
In machine learning and computer vision, optimal transport has had significant success in learning generative models and defining metric distances between structured and stochastic data objects, that can be cast as probability measures. The key element of optimal transport is the so called lifting of an \emph{exact} cost (distance) function, defined on the sample space, to a cost (distance) between probability measures over the sample space. However, in many real life applications the cost is \emph{stochastic}: e.g., the unpredictable traffic flow affects the cost of transportation between a f…
Discretizations of Langevin diffusions provide a powerful method for sampling and Bayesian inference. However, such discretizations require evaluation of the gradient of the potential function. In several real-world scenarios, obtaining gradient evaluations might either be computationally expensive, or simply impossible. In this work, we propose and analyze stochastic zeroth-order sampling algorithms for discretizing overdamped and underdamped Langevin diffusions. Our approach is based on estimating the gradients, based on Gaussian Stein's identities, widely used in the stochastic optimization…
Variational particle-based Bayesian learning methods have the advantage of not being limited by the bias affecting more conventional parametric techniques. This paper proposes to leverage the flexibility of non-parametric Bayesian approximate inference to develop a novel Bayesian federated unlearning method, referred to as Forget-Stein Variational Gradient Descent (Forget-SVGD). Forget-SVGD builds on SVGD - a particle-based approximate Bayesian inference scheme using gradient-based deterministic updates - and on its distributed (federated) extension known as Distributed SVGD (DSVGD). Upon the …
