A conventional Bayesian approach to prediction uses the posterior distribution to integrate out parameters in a density for unobserved data conditional on the observed data and parameters. When the true posterior is intractable, it is replaced by an approximation; here we focus on variational approximations. Recent work has explored methods that learn posteriors optimized for predictive accuracy under a chosen scoring rule, while regularizing toward the prior or conventional posterior. Our work builds on an existing predictive variational inference (PVI) framework that improves prediction, but also diagnoses model deficiencies through implicit model expansion. In models where the sampling density depends on the parameters through a linear predictor, we improve the interpretability of existing PVI methods as a diagnostic tool. This is achieved by adopting PVI posteriors of Gaussian mixture form (GM-PVI) and establishing connections with plug-in prediction for mixture-of-experts models. We make three main contributions. First, we show that GM-PVI prediction is equivalent to plug-in prediction for certain mixture-of-experts models with covariate-independent weights in generalized linear models and hierarchical extensions of them. Second, we extend standard PVI by allowing GM-PVI posteriors to vary with the prediction covariate and in this case an equivalence to plug-in prediction for mixtures of experts with covariate-dependent weights is established. Third, we demonstrate the diagnostic value of this approach across several examples, including generalized linear models, linear mixed models, and latent Gaussian process models, demonstrating how the parameters of the original model must vary across the covariate space to achieve improvements in prediction.
The prior distribution for the unknown model parameters plays a crucial role in the process of statistical inference based on Bayesian methods. However, specifying suitable priors is often difficult even when detailed prior knowledge is available in principle. The challenge is to express quantitative information in the form of a probability distribution. Prior elicitation addresses this question by extracting subjective information from an expert and transforming it into a valid prior. Most existing methods, however, require information to be provided on the unobservable parameters, whose effe…
Predictive variational inference: Learn the predictively optimal posterior distribution
College of Information and Computer Sciences, University of Massachusetts Amherst（马萨诸塞大学阿默斯特分校信息与计算机科学学院）；Department of Statistics and Data Sciences, University of Texas, Austin（德克萨斯大学奥斯汀分校统计与数据科学系）
In classic papers, Zellner demonstrated that Bayesian inference could be derived as the solution to an information theoretic functional. Below we derive a generalized form of this functional as a variational lower bound of a predictive information bottleneck objective. This generalized functional encompasses most modern inference procedures and suggests novel ones.
Columbia University（哥伦比亚大学）；New York University（纽约大学）
Variational inference transforms posterior inference into parametric optimization thereby enabling the use of latent variable models where otherwise impractical. However, variational inference can be finicky when different variational parameters control variables that are strongly correlated under the model. Traditional natural gradients based on the variational approximation fail to correct for correlations when the approximation is not the true posterior. To address this, we construct a new natural gradient called the Variational Predictive Natural Gradient (VPNG). Unlike traditional natural…
We propose a new approach to Bayesian prediction that caters for models with a large number of parameters and is robust to model misspecification. Given a class of high-dimensional (but parametric) predictive models, this new approach constructs a posterior predictive using a variational approximation to a generalized posterior that is directly focused on predictive accuracy. The theoretical behavior of the new prediction approach is analyzed and a form of optimality demonstrated. Applications to both simulated and empirical data using high-dimensional Bayesian neural network and autoregressiv…
High-risk domains require reliable confidence estimates from predictive models. Deep latent variable models provide these, but suffer from the rigid variational distributions used for tractable inference, which err on the side of overconfidence. We propose Stochastic Quantized Activation Distributions (SQUAD), which imposes a flexible yet tractable distribution over discretized latent variables. The proposed method is scalable, self-normalizing and sample efficient. We demonstrate that the model fully utilizes the flexible distribution, learns interesting non-linearities, and provides predicti…
University of Amsterdam（阿姆斯特丹大学）；TNO Intelligent Imaging（荷兰应用科学研究组织智能成像）；Canadian Institute For Advanced Research (CIFAR)（加拿大高级研究院）
We reinterpret multiplicative noise in neural networks as auxiliary random variables that augment the approximate posterior in a variational setting for Bayesian neural networks. We show that through this interpretation it is both efficient and straightforward to improve the approximation by employing normalizing flows while still allowing for local reparametrizations and a tractable lower bound. In experiments we show that with this new approximation we can significantly improve upon classical mean field for Bayesian neural networks on both predictive accuracy as well as predictive uncertaint…
School of Mathematics and Statistics（数学与统计学院）；University of Melbourne（墨尔本大学）
In this work, we advocate for the importance of singular learning theory (SLT) as it pertains to the theory and practice of variational inference in Bayesian neural networks (BNNs). To begin, using SLT, we lay to rest some of the confusion surrounding discrepancies between downstream predictive performance measured via e.g., the test log predictive density, and the variational objective. Next, we use the SLT-corrected asymptotic form for singular posterior distributions to inform the design of the variational family itself. Specifically, we build upon the idealized variational family introduce…
Variational auto-encoders (VAE) are scalable and powerful generative models. However, the choice of the variational posterior determines tractability and flexibility of the VAE. Commonly, latent variables are modeled using the normal distribution with a diagonal covariance matrix. This results in computational efficiency but typically it is not flexible enough to match the true posterior distribution. One fashion of enriching the variational posterior distribution is application of normalizing flows, i.e., a series of invertible transformations to latent variables with a simple posterior. In t…
We study system design problems stated as parameterized stochastic programs with a chance-constraint set. We adopt a Bayesian approach that requires the computation of a posterior predictive integral which is usually intractable. In addition, for the problem to be a well-defined convex program, we must retain the convexity of the feasible set. Consequently, we propose a variational Bayes-based method to approximately compute the posterior predictive integral that ensures tractability and retains the convexity of the feasible set. Under certain regularity conditions, we also show that the solut…
Bayesian predictive inference analyzes a dataset to make predictions about new observations. When a model does not match the data, predictive accuracy suffers. We develop population empirical Bayes (POP-EB), a hierarchical framework that explicitly models the empirical population distribution as part of Bayesian analysis. We introduce a new concept, the latent dataset, as a hierarchical variable and set the empirical population as its prior. This leads to a new predictive density that mitigates model mismatch. We efficiently apply this method to complex models by proposing a stochastic variati…
We develop a framework for generalized variational inference in infinite-dimensional function spaces and use it to construct a method termed Gaussian Wasserstein inference (GWI). GWI leverages the Wasserstein distance between Gaussian measures on the Hilbert space of square-integrable functions in order to determine a variational posterior using a tractable optimisation criterion and avoids pathologies arising in standard variational function space inference. An exciting application of GWI is the ability to use deep neural networks in the variational parametrisation of GWI, combining their sup…
BayesPy is an open-source Python software package for performing variational Bayesian inference. It is based on the variational message passing framework and supports conjugate exponential family models. By removing the tedious task of implementing the variational Bayesian update equations, the user can construct models faster and in a less error-prone way. Simple syntax, flexible model construction and efficient inference make BayesPy suitable for both average and expert Bayesian users. It also supports some advanced methods such as stochastic and collapsed variational inference.
Deep Gaussian processes provide a flexible approach to probabilistic modelling of data using either supervised or unsupervised learning. For tractable inference approximations to the marginal likelihood of the model must be made. The original approach to approximate inference in these models used variational compression to allow for approximate variational marginalization of the hidden variables leading to a lower bound on the marginal likelihood of the model [Damianou and Lawrence, 2013]. In this paper we extend this idea with a nested variational compression. The resulting lower bound on the…
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）
University of Almería（阿尔梅里亚大学）；University of Copenhagen（哥本哈根大学）
Virtually any model we use in machine learning to make predictions does not perfectly represent reality. So, most of the learning happens under model misspecification. In this work, we present a novel analysis of the generalization performance of Bayesian model averaging under model misspecification and i.i.d. data using a new family of second-order PAC-Bayes bounds. This analysis shows, in simple and intuitive terms, that Bayesian model averaging provides suboptimal generalization performance when the model is misspecified. In consequence, we provide strong theoretical arguments showing that …
Generalized additive models (GAMs) are a widely used class of models of interest to statisticians as they provide a flexible way to design interpretable models of data beyond linear models. We here propose a scalable and well-calibrated Bayesian treatment of GAMs using Gaussian processes (GPs) and leveraging recent advances in variational inference. We use sparse GPs to represent each component and exploit the additive structure of the model to efficiently represent a Gaussian a posteriori coupling between the components.
The Broad Institute（博德研究所）；Cornell University（康奈尔大学）；University of Pennsylvania（宾夕法尼亚大学）
The combination of inducing point methods with stochastic variational inference has enabled approximate Gaussian Process (GP) inference on large datasets. Unfortunately, the resulting predictive distributions often exhibit substantially underestimated uncertainties. Notably, in the regression case the predictive variance is typically dominated by observation noise, yielding uncertainty estimates that make little use of the input-dependent function uncertainty that makes GP priors attractive. In this work we propose two simple methods for scalable GP regression that address this issue and thus …
Texas A&M University（德州农工大学）；Arizona State University（亚利桑那州立大学）；Duke University（杜克大学）
Transformation-based methods have been an attractive approach in non-parametric inference for problems such as unconditional and conditional density estimation due to their unique hierarchical structure that models the data as flexible transformation of a set of common latent variables. More recently, transformation-based models have been used in variational inference (VI) to construct flexible implicit families of variational distributions. However, their use in both non-parametric inference and variational inference lacks theoretical justification. We provide theoretical justification for th…
Universidad Autónoma de Madrid（马德里自治大学）；ICMAT-CSIC（西班牙国家研究委员会数学科学研究所）
Implicit processes (IPs) are a generalization of Gaussian processes (GPs). IPs may lack a closed-form expression but are easy to sample from. Examples include, among others, Bayesian neural networks or neural samplers. IPs can be used as priors over functions, resulting in flexible models with well-calibrated prediction uncertainty estimates. Methods based on IPs usually carry out function-space approximate inference, which overcomes some of the difficulties of parameter-space approximate inference. Nevertheless, the approximations employed often limit the expressiveness of the final model, re…
Interactive Digital Media Institute（互动数字媒体研究所）；National University of Singapore（新加坡国立大学）
While much research effort has been dedicated to scaling up sparse Gaussian process (GP) models based on inducing variables for big data, little attention is afforded to the other less explored class of low-rank GP approximations that exploit the sparse spectral representation of a GP kernel. This paper presents such an effort to advance the state of the art of sparse spectrum GP models to achieve competitive predictive performance for massive datasets. Our generalized framework of stochastic variational Bayesian sparse spectrum GP (sVBSSGP) models addresses their shortcomings by adopting a Ba…
The Support Vector Machine (SVM) of Vapnik (1998) has become widely established as one of the leading approaches to pattern recognition and machine learning. It expresses predictions in terms of a linear combination of kernel functions centred on a subset of the training data, known as support vectors. Despite its widespread success, the SVM suffers from some important limitations, one of the most significant being that it makes point predictions rather than generating predictive distributions. Recently Tipping (1999) has formulated the Relevance Vector Machine (RVM), a probabilistic model who…
Variational inference offers scalable and flexible tools to tackle intractable Bayesian inference of modern statistical models like Bayesian neural networks and Gaussian processes. For largely over-parameterized models, however, the over-regularization property of the variational objective makes the application of variational inference challenging. Inspired by the literature on kernel methods, and in particular on structured approximations of distributions of random matrices, this paper proposes Walsh-Hadamard Variational Inference, which uses Walsh-Hadamard-based factorization strategies to r…
University of Cambridge（剑桥大学）；Imperial College London（帝国理工学院）
Recent work has attempted to directly approximate the `function-space' or predictive posterior distribution of Bayesian models, without approximating the posterior distribution over the parameters. This is appealing in e.g. Bayesian neural networks, where we only need the former, and the latter is hard to represent. In this work, we highlight some advantages and limitations of employing the Kullback-Leibler divergence in this setting. For example, we show that minimizing the KL divergence between a wide class of parametric distributions and the posterior induced by a (non-degenerate) Gaussian …
Beijing University of Posts and Telecommunications（北京邮电大学）；Duke University（杜克大学）；Stanford University（斯坦福大学）；Weill Cornell Medical College（威尔康奈尔医学院）
Probabilistic generative models are attractive for scientific modeling because their inferred parameters can be used to generate hypotheses and design experiments. This requires that the learned model provide an accurate representation of the input data and yield a latent space that effectively predicts outcomes relevant to the scientific question. Supervised Variational Autoencoders (SVAEs) have previously been used for this purpose, where a carefully designed decoder can be used as an interpretable generative model while the supervised objective ensures a predictive latent representation. Un…
University of Sheffield（谢菲尔德大学）；Athens University of Economics and Business（雅典经济与商业大学）
The Gaussian process latent variable model (GP-LVM) provides a flexible approach for non-linear dimensionality reduction that has been widely applied. However, the current approach for training GP-LVMs is based on maximum likelihood, where the latent projection variables are maximized over rather than integrated out. In this paper we present a Bayesian method for training GP-LVMs by introducing a non-standard variational inference framework that allows to approximately integrate out the latent variables and subsequently train a GP-LVM by maximizing an analytic lower bound on the exact marginal…
In this note we consider setups in which variational objectives for Bayesian neural networks can be computed in closed form. In particular we focus on single-layer networks in which the activation function is piecewise polynomial (e.g. ReLU). In this case we show that for a Normal likelihood and structured Normal variational distributions one can compute a variational lower bound in closed form. In addition we compute the predictive mean and variance in closed form. Finally, we also show how to compute approximate lower bounds for other likelihoods (e.g. softmax classification). In experiments…
The Broad Institute（博德研究所）；Cornell University（康奈尔大学）；University of Pennsylvania（宾夕法尼亚大学）
We introduce Deep Sigma Point Processes, a class of parametric models inspired by the compositional structure of Deep Gaussian Processes (DGPs). Deep Sigma Point Processes (DSPPs) retain many of the attractive features of (variational) DGPs, including mini-batch training and predictive uncertainty that is controlled by kernel basis functions. Importantly, since DSPPs admit a simple maximum likelihood inference procedure, the resulting predictive distributions are not degraded by any posterior approximations. In an extensive empirical comparison on univariate and multivariate regression tasks w…
Recent efforts on combining deep models with probabilistic graphical models are promising in providing flexible models that are also easy to interpret. We propose a variational message-passing algorithm for variational inference in such models. We make three contributions. First, we propose structured inference networks that incorporate the structure of the graphical model in the inference network of variational auto-encoders (VAE). Second, we establish conditions under which such inference networks enable fast amortized inference similar to VAE. Finally, we derive a variational message passin…
A general class of models is proposed that is able to estimate the whole predictive distribution of a dependent variable $Y$ given a vector of explanatory variables $\xb$. The models exploit that the strength of explanatory variables to distinguish between low and high values of the dependent variable may vary across the thresholds that are used to define low and high. Simple linear versions of the models are generalizations of classical linear regression models but also of widely used ordinal regression models. They allow to visualize the effect of explanatory variables in the form of paramet…
An endeavor central to precision medicine is predictive biomarker discovery; they define patient subpopulations which stand to benefit most, or least, from a given treatment. The identification of these biomarkers is often the byproduct of the related but fundamentally different task of treatment rule estimation. Using treatment rule estimation methods to identify predictive biomarkers in clinical trials where the number of covariates exceeds the number of participants often results in high false discovery rates. The higher than expected number of false positives translates to wasted resources…
Using theoretical and numerical results, we document the accuracy of commonly applied variational Bayes methods across a range of state space models. The results demonstrate that, in terms of accuracy on fixed parameters, there is a clear hierarchy in terms of the methods, with approaches that do not approximate the states yielding superior accuracy over methods that do. We also document numerically that the inferential discrepancies between the various methods often yield only small discrepancies in predictive accuracy over small out-of-sample evaluation periods. Nevertheless, in certain sett…
University of Amsterdam（阿姆斯特丹大学）；University of Oxford（牛津大学）
Variational inference relies on flexible approximate posterior distributions. Normalizing flows provide a general recipe to construct flexible variational posteriors. We introduce Sylvester normalizing flows, which can be seen as a generalization of planar flows. Sylvester normalizing flows remove the well-known single-unit bottleneck from planar flows, making a single transformation much more flexible. We compare the performance of Sylvester normalizing flows against planar flows and inverse autoregressive flows and demonstrate that they compare favorably on several datasets.
Many recent advances in large scale probabilistic inference rely on variational methods. The success of variational approaches depends on (i) formulating a flexible parametric family of distributions, and (ii) optimizing the parameters to find the member of this family that most closely approximates the exact posterior. In this paper we present a new approximating family of distributions, the variational sequential Monte Carlo (VSMC) family, and show how to optimize it in variational inference. VSMC melds variational inference (VI) and sequential Monte Carlo (SMC), providing practitioners with…
Semi-implicit variational inference (SIVI) is introduced to expand the commonly used analytic variational distribution family, by mixing the variational parameter with a flexible distribution. This mixing distribution can assume any density function, explicit or not, as long as independent random samples can be generated via reparameterization. Not only does SIVI expand the variational family to incorporate highly flexible variational distributions, including implicit ones that have no analytic density functions, but also sandwiches the evidence lower bound (ELBO) between a lower bound and an …
Recently, Fasano, Rebaudo, Durante and Petrone (2019) provided closed-form expressions for the filtering, predictive and smoothing distributions of multivariate dynamic probit models, leveraging on unified skew-normal distribution properties. This allows to develop algorithms to draw independent and identically distributed samples from such distributions, as well as sequential Monte Carlo procedures for the filtering and predictive distributions, allowing to overcome computational bottlenecks that may arise for large sample sizes. In this paper, we briefly review the above-mentioned closed-for…
Conformal methods create prediction bands that control average coverage under no assumptions besides i.i.d. data. Besides average coverage, one might also desire to control conditional coverage, that is, coverage for every new testing point. However, without strong assumptions, conditional coverage is unachievable. Given this limitation, the literature has focused on methods with asymptotical conditional coverage. In order to obtain this property, these methods require strong conditions on the dependence between the target variable and the features. We introduce two conformal methods based on …
