Uncertainty estimation is essential for robust decision-making in the presence of ambiguous or out-of-distribution inputs. Gaussian Processes (GPs) are classical kernel-based models that offer principled uncertainty quantification and perform well on small- to medium-scale datasets. Alternatively, formulating the weight space learning problem under tensor network assumptions yields scalable tensor network kernel machines. However, these assumptions break Gaussianity, complicating standard probabilistic inference. This raises a fundamental question: how can tensor network kernel machines provide principled uncertainty estimates? We propose a novel Bayesian Tensor Network Kernel Machine (LA-TNKM) that employs a (linearized) Laplace approximation for Bayesian inference. A comprehensive set of numerical experiments shows that the proposed method consistently matches or surpasses Gaussian Processes and Bayesian Neural Networks (BNNs) across diverse UCI regression benchmarks, highlighting both its effectiveness and practical relevance.
University of Sussex（萨塞克斯大学）；University of Bristol（布里斯托尔大学）
We develop variational Laplace for Bayesian neural networks (BNNs) which exploits a local approximation of the curvature of the likelihood to estimate the ELBO without the need for stochastic sampling of the neural-network weights. The Variational Laplace objective is simple to evaluate, as it is (in essence) the log-likelihood, plus weight-decay, plus a squared-gradient regularizer. Variational Laplace gave better test performance and expected calibration errors than maximum a-posteriori inference and standard sampling-based variational inference, despite using the same variational approximat…
We develop variational Laplace for Bayesian neural networks (BNNs) which exploits a local approximation of the curvature of the likelihood to estimate the ELBO without the need for stochastic sampling of the neural-network weights. The Variational Laplace objective is simple to evaluate, as it is (in essence) the log-likelihood, plus weight-decay, plus a squared-gradient regularizer. Variational Laplace gave better test performance and expected calibration errors than maximum a-posteriori inference and standard sampling-based variational inference, despite using the same variational approximat…
Addressing the Inconsistency in Bayesian Deep Learning via Generalized Laplace Approximation
School of Engineering Deakin University Melbourne, VIC, 3216, Australia（工程学院 德堪大学 澳大利亚墨尔本 VIC 3216）；Faculty of Mathematics（数学与计算机科学学院）；Department of Computing Technologies Swinburne University of Technology Hawthorn, VIC, 3122, Australia（计算技术系 斯winburne技术大学 澳大利亚霍斯顿 VIC 3122）
While learning the maximum likelihood value of parameters of an undirected graphical model is hard, modelling the posterior distribution over parameters given data is harder. Yet, undirected models are ubiquitous in computer vision and text modelling (e.g. conditional random fields). But where Bayesian approaches for directed models have been very successful, a proper Bayesian treatment of undirected models in still in its infant stages. We propose a new method for approximating the posterior of the parameters given data based on the Laplace approximation. This approximation requires the compu…
University of Cambridge（剑桥大学）；Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）；University of Amsterdam（阿姆斯特丹大学）；Microsoft Research（微软研究院）；The Alan Turing Institute（艾伦·图灵研究所）
The Bayesian paradigm has the potential to solve core issues of deep neural networks such as poor calibration and data inefficiency. Alas, scaling Bayesian inference to large weight spaces often requires restrictive approximations. In this work, we show that it suffices to perform inference over a small subset of model weights in order to obtain accurate predictive posteriors. The other weights are kept as point estimates. This subnetwork inference framework enables us to use expressive, otherwise intractable, posterior approximations over such subsets. In particular, we implement subnetwork l…
University of Cambridge（剑桥大学）；MPI for Intelligent Systems（马克斯·普朗克智能系统研究所）；University of Tübingen（蒂宾根大学）；ETH Zurich（苏黎世联邦理工学院）；Max Planck ETH Center for Learning Systems（马克斯·普朗克-苏黎世联邦理工学院学习系统中心）；DeepMind（深度思维）
Bayesian formulations of deep learning have been shown to have compelling theoretical properties and offer practical functional benefits, such as improved predictive uncertainty quantification and model selection. The Laplace approximation (LA) is a classic, and arguably the simplest family of approximations for the intractable posteriors of deep neural networks. Yet, despite its simplicity, the LA is not as popular as alternatives like variational Bayes or deep ensembles. This may be due to assumptions that the LA is expensive due to the involved Hessian computation, that it is difficult to i…
Corrected Integrated Laplace Approximation for Bayesian Inference in Latent Gaussian Models
Manning College of Information and Computer Sciences University of Massachusetts Amherst（信息与计算机科学学院 马萨诸塞大学阿姆赫斯特分校）；Department of Statistics University of British Columbia（统计学系 不列颠哥伦比亚大学）
Variational approaches to approximate Bayesian inference provide very efficient means of performing parameter estimation and model selection. Among these, so-called variational-Laplace or VL schemes rely on Gaussian approximations to posterior densities on model parameters. In this note, we review the main variants of VL approaches, that follow from considering nonlinear models of continuous and/or categorical data. En passant, we also derive a few novel theoretical results that complete the portfolio of existing analyses of variational Bayesian approaches, including investigations of their as…
École Polytechnique Fédérale de Lausanne（洛桑联邦理工学院）；RIKEN Center for Advanced Intelligence Project（理化学研究所高级智能中心）；EPFL School of Computer and Communication Sciences（洛桑联邦理工学院计算机与通信科学学院）
In this thesis, we disentangle the generalized Gauss-Newton and approximate inference for Bayesian deep learning. The generalized Gauss-Newton method is an optimization method that is used in several popular Bayesian deep learning algorithms. Algorithms that combine the Gauss-Newton method with the Laplace and Gaussian variational approximation have recently led to state-of-the-art results in Bayesian deep learning. While the Laplace and Gaussian variational approximation have been studied extensively, their interplay with the Gauss-Newton method remains unclear. Recent criticism of priors and…
Marginalising over families of Gaussian Process kernels produces flexible model classes with well-calibrated uncertainty estimates. Existing approaches require likelihood evaluations of many kernels, rendering them prohibitively expensive for larger datasets. We propose a Bayesian Quadrature scheme to make this marginalisation more efficient and thereby more practical. Through use of the maximum mean discrepancies between distributions, we define a kernel over kernels that captures invariances between Spectral Mixture (SM) Kernels. Kernel samples are selected by generalising an information-the…
Scalable Linearized Laplace Approximation via Surrogate Neural Kernel
Machine Learning Group - Computer Science Department Escuela Politécnica Superior（计算机科学系机器学习小组）；Computer Science Department Escuela Politécnica Superior（计算机科学系）；Universidad Autónoma de Madrid（马德里自治大学）；Universidad Pontificia de Comillas（天主教comillas大学）；Aalborg University Copenhagen（哥本哈根奥胡斯大学）；Centro de Investigación Avanzada en Física Fundamental Universidad Autónoma de Madrid（马德里自治大学先进物理基础研究中心）
We propose Bayesian extensions of two nonparametric regression methods which are kernel and mutual $k$-nearest neighbor regression methods. Derived based on Gaussian process models for regression, the extensions provide distributions for target value estimates and the framework to select the hyperparameters. It is shown that both the proposed methods asymptotically converge to kernel and mutual $k$-nearest neighbor regression methods, respectively. The simulation results show that the proposed methods can select proper hyperparameters and are better than or comparable to the former methods for…
Helsinki Institute for Information Technology HIIT（赫尔辛基信息技术研究所）；Aalto University School of Science（阿尔托大学理工学院）
Multiple kernel learning algorithms are proposed to combine kernels in order to obtain a better similarity measure or to integrate feature representations coming from different data sources. Most of the previous research on such methods is focused on the computational efficiency issue. However, it is still not feasible to combine many kernels using existing Bayesian approaches due to their high time complexity. We propose a fully conjugate Bayesian formulation and derive a deterministic variational approximation, which allows us to combine hundreds or thousands of kernels very efficiently. We …
University of Queensland（昆士兰大学）；University of Cambridge（剑桥大学）
A simple, flexible approach to creating expressive priors in Gaussian process (GP) models makes new kernels from a combination of basic kernels, e.g. summing a periodic and linear kernel can capture seasonal variation with a long term trend. Despite a well-studied link between GPs and Bayesian neural networks (BNNs), the BNN analogue of this has not yet been explored. This paper derives BNN architectures mirroring such kernel combinations. Furthermore, it shows how BNNs can produce periodic kernels, which are often useful in this context. These ideas provide a principled approach to designing …
A method for sequential inference of the fixed parameters of a dynamic latent Gaussian models is proposed and evaluated that is based on the iterated Laplace approximation. The method provides a useful trade-off between computational performance and the accuracy of the approximation to the true posterior distribution. Approximation corrections are shown to improve the accuracy of the approximation in simulation studies. A population-based approach is also shown to provide a more robust inference method.
We consider Bayesian variable selection in sparse high-dimensional regression, where the number of covariates $p$ may be large relative to the samples size $n$, but at most a moderate number $q$ of covariates are active. Specifically, we treat generalized linear models. For a single fixed sparse model with well-behaved prior distribution, classical theory proves that the Laplace approximation to the marginal likelihood of the model is accurate for sufficiently large sample size $n$. We extend this theory by giving results on uniform accuracy of the Laplace approximation across all models in a …
We revisit Rahimi and Recht (2007)'s kernel random Fourier features (RFF) method through the lens of the PAC-Bayesian theory. While the primary goal of RFF is to approximate a kernel, we look at the Fourier transform as a prior distribution over trigonometric hypotheses. It naturally suggests learning a posterior on these hypotheses. We derive generalization bounds that are optimized by learning a pseudo-posterior obtained from a closed-form expression. Based on this study, we consider two learning strategies: The first one finds a compact landmarks-based representation of the data where each …
We propose a practical Bayesian optimization method over sets, to minimize a black-box function that takes a set as a single input. Because set inputs are permutation-invariant, traditional Gaussian process-based Bayesian optimization strategies which assume vector inputs can fall short. To address this, we develop a Bayesian optimization method with \emph{set kernel} that is used to build surrogate functions. This kernel accumulates similarity over set elements to enforce permutation-invariance, but this comes at a greater computational cost. To reduce this burden, we propose two key componen…
The integrated nested Laplace approximation (INLA) for Bayesian inference is an efficient approach to estimate the posterior marginal distributions of the parameters and latent effects of Bayesian hierarchical models that can be expressed as latent Gaussian Markov random fields (GMRF). The representation as a GMRF allows the associated software R-INLA to estimate the posterior marginals in a fraction of the time as typical Markov chain Monte Carlo algorithms. INLA can be extended by means of Bayesian model averaging (BMA) to increase the number of models that it can fit to conditional latent G…
Self-Supervised Laplace Approximation for Bayesian Uncertainty Quantification
Rational Intelligence Lab, CISPA Helmholtz Center for Information Security Department of Statistics, LMU Munich（理性智能实验室，CISPA海德堡信息安全中心统计学系，慕尼黑大学）；Department of Statistics, LMU Munich（统计学系，慕尼黑大学）；Department of Computer Science, The University of Manchester（计算机科学系，曼彻斯特大学）
University of Sydney（悉尼大学）；CSIRO（澳大利亚联邦科学与工业研究组织）；NVIDIA（英伟达）
Conditional kernel mean embeddings form an attractive nonparametric framework for representing conditional means of functions, describing the observation processes for many complex models. However, the recovery of the original underlying function of interest whose conditional mean was observed is a challenging inference task. We formalize deconditional kernel mean embeddings as a solution to this inverse problem, and show that it can be naturally viewed as a nonparametric Bayes' rule. Critically, we introduce the notion of task transformed Gaussian processes and establish deconditional kernel …
Gaussian random field (GRF) models are widely used in spatial statistics to capture spatially correlated error. We investigate the results of replacing Gaussian processes with Laplace moving averages (LMAs) in spatial generalized linear mixed models (SGLMMs). We demonstrate that LMAs offer improved predictive power when the data exhibits localized spikes in the response. SGLMMs with LMAs are shown to maintain analogous parameter inference and similar computing to Gaussian SGLMMs. We propose a novel discrete space LMA model for irregular lattices and construct conjugate samplers for LMAs with g…
The Bayesian approach to solving inverse problems relies on the choice of a prior. This critical ingredient allows the formulation of expert knowledge or physical constraints in a probabilistic fashion and plays an important role for the success of the inference. Recently, Bayesian inverse problems were solved using generative models as highly informative priors. Generative models are a popular tool in machine learning to generate data whose properties closely resemble those of a given database. Typically, the generated distribution of data is embedded in a low-dimensional manifold. For the in…
We consider latent Gaussian fields for modelling spatial dependence in the context of both spatial point patterns and areal data, providing two different applications. The inhomogeneous Log-Gaussian Cox Process model is specified to describe a seismic sequence occurred in Greece, resorting to the Stochastic Partial Differential Equations. The Besag-York-Mollie model is fitted for disease mapping of the Covid-19 infection in the North of Italy. These models both belong to the class of Bayesian hierarchical models with latent Gaussian fields whose posterior is not available in closed form. There…
The asymmetric Laplace density (ALD) is used as a working likelihood for Bayesian quantile regression. Sriram et al.(2013) derived posterior consistency for Bayesian linear quantile regression based on the misspecified ALD. While their paper also argued for $\sqrt{n}-$consistency, Sriram and Ramamoorthi (2017) highlighted that the argument was only valid for a rate less than $\sqrt{n}$. So, the question of $\sqrt{n}-$rate has remained unaddressed, but is necessary to carry out meaningful Bayesian inference based on the ALD. In this paper, we derive results to obtain posterior consistency rates…
Fitting cross-classified multilevel models with binary response is challenging. In this setting a promising method is Bayesian inference through Integrated Nested Laplace Approximations (INLA), which performs well in several latent variable models. Therefore we devise a systematic simulation study to assess the performance of INLA with cross-classified logistic data under different scenarios defined by the magnitude of the random effects variances, the number of observations, the number of clusters, and the degree of cross-classification. In the simulations INLA is systematically compared with…
Microsoft Research（微软研究院）；University of California（加利福尼亚大学）
We discuss Bayesian methods for learning Bayesian networks when data sets are incomplete. In particular, we examine asymptotic approximations for the marginal likelihood of incomplete data given a Bayesian network. We consider the Laplace approximation and the less accurate but more efficient BIC/MDL approximation. We also consider approximations proposed by Draper (1993) and Cheeseman and Stutz (1995). These approximations are as efficient as BIC/MDL, but their accuracy has not been studied in any depth. We compare the accuracy of these approximations under the assumption that the Laplace app…
Various computational challenges arise when applying Bayesian inference approaches to complex hierarchical models. Sampling-based inference methods, such as Markov Chain Monte Carlo strategies, are renowned for providing accurate results but with high computational costs and slow or questionable convergence. On the contrary, approximate methods like the Integrated Nested Laplace Approximation (INLA) construct a deterministic approximation to the univariate posteriors through nested Laplace Approximations. This method enables fast inference performance in Latent Gaussian Models, which encode a …
Bosch Center for Artificial Intelligence（博世人工智能中心）
Despite recent advances in automated machine learning, model selection is still a complex and computationally intensive process. For Gaussian processes (GPs), selecting the kernel is a crucial task, often done manually by the expert. Additionally, evaluating the model selection criteria for Gaussian processes typically scales cubically in the sample size, rendering kernel search particularly computationally expensive. We propose a novel, efficient search method through a general, structured kernel space. Previous methods solved this task via Bayesian optimization and relied on measuring the di…
The goal of phylodynamics, an area on the intersection of phylogenetics and population genetics, is to reconstruct population size dynamics from genetic data. Recently, a series of nonparametric Bayesian methods have been proposed for such demographic reconstructions. These methods rely on prior specifications based on Gaussian processes and proceed by approximating the posterior distribution of population size trajectories via Markov chain Monte Carlo (MCMC) methods. In this paper, we adapt an integrated nested Laplace approximation (INLA), a recently proposed approximate Bayesian inference f…
The marginal likelihood is a well established model selection criterion in Bayesian statistics. It also allows to efficiently calculate the marginal posterior model probabilities that can be used for Bayesian model averaging of quantities of interest. For many complex models, including latent modeling approaches, marginal likelihoods are however difficult to compute. One recent promising approach for approximating the marginal likelihood is Integrated Nested Laplace Approximation (INLA), design for models with latent Gaussian structures. In this study we compare the approximations obtained wit…
Generalized additive models (GAMs) are a well-established statistical tool for modeling complex nonlinear relationships between covariates and a response assumed to have a conditional distribution in the exponential family. In this article, P-splines and the Laplace approximation are coupled for flexible and fast approximate Bayesian inference in GAMs. The proposed Laplace-P-spline model contributes to the development of a new methodology to explore the posterior penalty space by considering a deterministic grid-based strategy or a Markov chain sampler, depending on the number of smooth additi…
In practical Bayesian optimization, we must often search over structures with differing numbers of parameters. For instance, we may wish to search over neural network architectures with an unknown number of layers. To relate performance data gathered for different architectures, we define a new kernel for conditional parameter spaces that explicitly includes information about which parameters are relevant in a given structure. We show that this kernel improves model quality and Bayesian optimization results over several simpler baseline kernels.
Inference in popular nonparametric Bayesian models typically relies on sampling or other approximations. This paper presents a general methodology for constructing novel tractable nonparametric Bayesian methods by applying the kernel trick to inference in a parametric Bayesian model. For example, Gaussian process regression can be derived this way from Bayesian linear regression. Despite the success of the Gaussian process framework, the kernel trick is rarely explicitly considered in the Bayesian literature. In this paper, we aim to fill this gap and demonstrate the potential of applying the …
There is a growing demand for performing larger-scale Bayesian inference tasks, arising from greater data availability and higher-dimensional model parameter spaces. In this work we present parallelization strategies for the methodology of integrated nested Laplace approximations (INLA), a popular framework for performing approximate Bayesian inference on the class of Latent Gaussian models. Our approach makes use of nested OpenMP parallelism, a parallel line search procedure using robust regression in INLA's optimization phase and the state-of-the-art sparse linear solver PARDISO. We leverage…
Bayesian Optimization (BO) has become a core method for solving expensive black-box optimization problems. While much research focussed on the choice of the acquisition function, we focus on online length-scale adaption and the choice of kernel function. Instead of choosing hyperparameters in view of maximum likelihood on past data, we propose to use the acquisition function to decide on hyperparameter adaptation more robustly and in view of the future optimization progress. Further, we propose a particular kernel function that includes non-stationarity and local anisotropy and thereby implici…
The future predictive performance of a Bayesian model can be estimated using Bayesian cross-validation. In this article, we consider Gaussian latent variable models where the integration over the latent values is approximated using the Laplace method or expectation propagation (EP). We study the properties of several Bayesian leave-one-out (LOO) cross-validation approximations that in most cases can be computed with a small additional cost after forming the posterior approximation given the full data. Our main objective is to assess the accuracy of the approximative LOO cross-validation estima…
In the literature surrounding Bayesian penalized regression, the two primary choices of prior distribution on the regression coefficients are zero-mean Gaussian and Laplace. While both have been compared numerically and theoretically, there remains little guidance on which to use in real-life situations. We propose two viable solutions to this problem in the form of prior distributions which combine and compromise between Laplace and Gaussian priors, respectively. Through cross-validation the prior which optimizes prediction performance is automatically selected. We then demonstrate the improv…
We propose a vector-valued regression problem whose solution is equivalent to the reproducing kernel Hilbert space (RKHS) embedding of the Bayesian posterior distribution. This equivalence provides a new understanding of kernel Bayesian inference. Moreover, the optimization problem induces a new regularization for the posterior embedding estimator, which is faster and has comparable performance to the squared regularization in kernel Bayes' rule. This regularization coincides with a former thresholding approach used in kernel POMDPs whose consistency remains to be established. Our theoretical …
In this paper we propose a novel framework for the construction of sparsity-inducing priors. In particular, we define such priors as a mixture of exponential power distributions with a generalized inverse Gaussian density (EP-GIG). EP-GIG is a variant of generalized hyperbolic distributions, and the special cases include Gaussian scale mixtures and Laplace scale mixtures. Furthermore, Laplace scale mixtures can subserve a Bayesian framework for sparse learning with nonconvex penalization. The densities of EP-GIG can be explicitly expressed. Moreover, the corresponding posterior distribution al…
