Bayesian optimization is a class of global optimization techniques. In Bayesian optimization, the underlying objective function is modeled as a realization of a Gaussian process. Although the Gaussian process assumption implies a random distribution of the Bayesian optimization outputs, quantification of this uncertainty is rarely studied in the literature. In this work, we propose a novel approach to assess the output uncertainty of Bayesian optimization algorithms, which proceeds by constructing confidence regions of the maximum point (or value) of the objective function. These regions can be computed efficiently, and their confidence levels are guaranteed by the uniform error bounds for sequential Gaussian process regression newly developed in the present work. Our theory provides a unified uncertainty quantification framework for all existing sequential sampling policies and stopping criteria.
This work affords new insights into Bayesian CART in the context of structured wavelet shrinkage. The main thrust is to develop a formal inferential framework for Bayesian tree-based regression. We reframe Bayesian CART as a g-type prior which departs from the typical wavelet product priors by harnessing correlation induced by the tree topology. The practically used Bayesian CART priors are shown to attain adaptive near rate-minimax posterior concentration in the supremum norm in regression models. For the fundamental goal of uncertainty quantification, we construct adaptive confidence bands f…
We begin by introducing the main ideas of the paper under discussion, and we give a brief description of the method proposed. Next, we discuss an alternative approach based on B-spline expansion, and lastly we make some comments on the method's convergence rate.
We propose a new, two-step empirical Bayes-type of approach for neural networks. We show in context of the nonparametric regression model that the procedure (up to a logarithmic factor) provides optimal recovery of the underlying functional parameter of interest and provides Bayesian credible sets with frequentist coverage guarantees. The approach requires fitting the neural network only once, hence it is substantially faster than Bootstrapping type approaches. We demonstrate the applicability of our method over synthetic data, observing good estimation properties and reliable uncertainty quan…
We consider statistical inference in the density estimation model using a tree-based Bayesian approach, with Optional Pólya trees as prior distribution. We derive near-optimal convergence rates for corresponding posterior distributions with respect to the supremum norm. For broad classes of Hölder-smooth densities, we show that the method automatically adapts to the unknown Hölder regularity parameter. We consider the question of uncertainty quantification by providing mathematical guarantees for credible sets from the obtained posterior distributions, leading to near-optimal uncertainty quant…
We begin by introducing the main ideas of the paper under discussion. We discuss some interesting issues regarding adaptive component-wise credible intervals. We then briefly touch upon the concepts of self-similarity and excessive bias restriction. This is then followed by some comments on the extensive simulation study carried out in the paper.
Two data-dependent information metrics are developed to quantify the information of the prior and likelihood functions within a parametric Bayesian model, one of which is closely related to the reference priors from Berger, Bernardo, and Sun, and information measure introduced by Lindley. A combination of theoretical, empirical, and computational support provides evidence that these information-theoretic metrics may be useful diagnostic tools when performing a Bayesian analysis.
Pohang University of Science and Technology (POSTECH)（浦项科技大学）
We develop a novel deep learning method for uncertainty quantification in stochastic partial differential equations based on Bayesian neural network (BNN) and Hamiltonian Monte Carlo (HMC). A BNN efficiently learns the posterior distribution of the parameters in deep neural networks by performing Bayesian inference on the network parameters. The posterior distribution is efficiently sampled using HMC to quantify uncertainties in the system. Several numerical examples are shown for both forward and inverse problems in high dimension to demonstrate the effectiveness of the proposed method for un…
This work develops rigorous theoretical basis for the fact that deep Bayesian neural network (BNN) is an effective tool for high-dimensional variable selection with rigorous uncertainty quantification. We develop new Bayesian non-parametric theorems to show that a properly configured deep BNN (1) learns the variable importance effectively in high dimensions, and its learning rate can sometimes "break" the curse of dimensionality. (2) BNN's uncertainty quantification for variable importance is rigorous, in the sense that its 95% credible intervals for variable importance indeed covers the truth…
We provide a general solution to a fundamental open problem in Bayesian inference, namely poor uncertainty quantification, from a frequency standpoint, of Bayesian methods in misspecified models. While existing solutions are based on explicit Gaussian approximations of the posterior, or computationally onerous post-processing procedures, we demonstrate that correct uncertainty quantification can be achieved by replacing the usual posterior with an intuitive approximate posterior. Critically, our solution is applicable to likelihood-based, and generalized, posteriors as well as cases where the …
Geometry-Aware Bayesian Quantification via Compositional Data Analysis
Istituto di Scienza e Tecnologie dell’Informazione Consiglio Nazionale delle Ricerche（国家研究委员会信息科学与技术研究所）；Artificial Intelligence Center University of Oviedo（奥维耶多大学人工智能中心）
Harvard University（哈佛大学）；IBM T.J. Watson Research Center（IBM托马斯·J·沃森研究中心）
Bayesian Neural Networks (BNNs) place priors over the parameters in a neural network. Inference in BNNs, however, is difficult; all inference methods for BNNs are approximate. In this work, we empirically compare the quality of predictive uncertainty estimates for 10 common inference methods on both regression and classification tasks. Our experiments demonstrate that commonly used metrics (e.g. test log-likelihood) can be misleading. Our experiments also indicate that inference innovations designed to capture structure in the posterior do not necessarily produce high quality posterior approxi…
We present a framework that enables estimation of low-dimensional sub-resolution reservoir properties directly from seismic data, without requiring the solution of a high dimensional seismic inverse problem. Our workflow is based on the Bayesian evidential learning approach and exploits learning the direct relation between seismic data and reservoir properties to efficiently estimate reservoir properties. The theoretical framework we develop allows incorporation of non-linear statistical models for seismic estimation problems. Uncertainty quantification is performed with Approximate Bayesian C…
Uncertainty in Physics and AI: Taxonomy, Quantification, and Validation
University of Southern Denmark（南丹麦大学）；Università degli Studi di Milano & INFN Sezione di Milano, Italy（米兰大学与意大利国家核物理研究所米兰分部）；DAMTP, University of Cambridge, Wilberforce Road, Cambridge CB3 0WA, UK（剑桥大学）
We are interested in the development of surrogate models for uncertainty quantification and propagation in problems governed by stochastic PDEs using a deep convolutional encoder-decoder network in a similar fashion to approaches considered in deep learning for image-to-image regression tasks. Since normal neural networks are data intensive and cannot provide predictive uncertainty, we propose a Bayesian approach to convolutional neural nets. A recently introduced variational gradient descent algorithm based on Stein's method is scaled to deep convolutional networks to perform approximate Baye…
We consider the problem of uncertainty quantification for an unknown low-rank matrix $\mathbf{X}$, given a partial and noisy observation of its entries. This quantification of uncertainty is essential for many real-world problems, including image processing, satellite imaging, and seismology, providing a principled framework for validating scientific conclusions and guiding decision-making. However, existing literature has mainly focused on the completion (i.e., point estimation) of the matrix $\mathbf{X}$, with little work on investigating its uncertainty. To this end, we propose in this work…
KAIST（韩国科学技术院）；Seoul National University（首尔国立大学）；KAIST Institute for Artificial Intelligence（韩国科学技术院人工智能研究所）
In chemistry, deep neural network models have been increasingly utilized in a variety of applications such as molecular property predictions, novel molecule designs, and planning chemical reactions. Despite the rapid increase in the use of state-of-the-art models and algorithms, deep neural network models often produce poor predictions in real applications because model performance is highly dependent on the quality of training data. In the field of molecular analysis, data are mostly obtained from either complicated chemical experiments or approximate mathematical equations, and then quality …
German Research Center for Artificial Intelligence（德国人工智能研究中心）
Uncertainty in machine learning is not generally taught as general knowledge in Machine Learning course curricula. In this paper we propose a short curriculum for a course about uncertainty in machine learning, and complement the course with a selection of use cases, aimed to trigger discussion and let students play with the concepts of uncertainty in a programming setting. Our use cases cover the concept of output uncertainty, Bayesian neural networks and weight distributions, sources of uncertainty, and out of distribution detection. We expect that this curriculum and set of use cases motiva…
What do data tell us about physics-and what don't they tell us? There has been a surge of interest in using machine learning models to discover governing physical laws such as differential equations from data, but current methods lack uncertainty quantification to communicate their credibility. This work addresses this shortcoming from a Bayesian perspective. We introduce a novel model comprising "leaf" modules that learn to represent distinct experiments' spatiotemporal functional data as neural networks and a single "root" module that expresses a nonparametric distribution over their governi…
Optical flow refers to the visual motion observed between two consecutive images. Since the degree of freedom is typically much larger than the constraints imposed by the image observations, the straightforward formulation of optical flow as an inverse problem is ill-posed. Standard approaches to determine optical flow rely on formulating and solving an optimization problem that contains both a data fidelity term and a regularization term, the latter effectively resolves the otherwise ill-posedness of the inverse problem. In this work, we depart from the deterministic formalism, and instead tr…
Uncertainty quantification is essential when dealing with ill-conditioned inverse problems due to the inherent nonuniqueness of the solution. Bayesian approaches allow us to determine how likely an estimation of the unknown parameters is via formulating the posterior distribution. Unfortunately, it is often not possible to formulate a prior distribution that precisely encodes our prior knowledge about the unknown. Furthermore, adherence to handcrafted priors may greatly bias the outcome of the Bayesian analysis. To address this issue, we propose to use the functional form of a randomly initial…
Despite numerous studies of deep autoencoders (AEs) for unsupervised anomaly detection, AEs still lack a way to express uncertainty in their predictions, crucial for ensuring safe and trustworthy machine learning systems in high-stake applications. Therefore, in this work, the formulation of Bayesian autoencoders (BAEs) is adopted to quantify the total anomaly uncertainty, comprising epistemic and aleatoric uncertainties. To evaluate the quality of uncertainty, we consider the task of classifying anomalies with the additional option of rejecting predictions of high uncertainty. In addition, we…
We propose a Bayesian uncertainty quantification method for large-scale imaging inverse problems. Our method applies to all Bayesian models that are log-concave, where maximum-a-posteriori (MAP) estimation is a convex optimization problem. The method is a framework to analyse the confidence in specific structures observed in MAP estimates (e.g., lesions in medical imaging, celestial sources in astronomical imaging), to enable using them as evidence to inform decisions and conclusions. Precisely, following Bayesian decision theory, we seek to assert the structures under scrutiny by performing a…
In the last few decades, uncertainty quantification (UQ) methods have been used widely to ensure the robustness of engineering designs. This chapter aims to detail recent advances in popular uncertainty quantification methods used in engineering applications. This chapter describes the two most popular meta-modeling methods for uncertainty quantification suitable for engineering applications (Polynomial Chaos Method and Gaussian Process). Further, the UQ methods are applied to an engineering test problem under multiple uncertainties. The test problem considered here is a supersonic nozzle unde…
We provide a complete framework for performing infinite-dimensional Bayesian inference and uncertainty quantification for image reconstruction with Poisson data. In particular, we address the following issues to make the Bayesian framework applicable in practice. We first introduce a positivity-preserving reparametrization, and we prove that under the reparametrization and a hybrid prior, the posterior distribution is well-posed in the infinite dimensional setting. Second we provide a dimension-independent MCMC algorithm, based on the preconditioned Crank-Nicolson Langevin method, in which we …
We propose a Bayesian statistical model for analyzing coherent anti-Stokes Raman scattering (CARS) spectra. Our quantitative analysis includes statistical estimation of constituent line-shape parameters, underlying Raman signal, error-corrected CARS spectrum, and the measured CARS spectrum. As such, this work enables extensive uncertainty quantification in the context of CARS spectroscopy. Furthermore, we present an unsupervised method for improving spectral resolution of Raman-like spectra requiring little to no \textit{a priori} information. Finally, the recently-proposed wavelet prism metho…
In this work, we propose a two-stage algorithm based on Bayesian modeling and computation aiming at quantifying analyte concentrations or quantities in complex mixtures with Raman spectroscopy. A hierarchical Bayesian model is built for spectral signal analysis, and reversible-jump Markov chain Monte Carlo (RJMCMC) computation is carried out for model selection and spectral variable estimation. Processing is done in two stages. In the first stage, the peak representations for a target analyte spectrum are learned. In the second, the peak variables learned from the first stage are used to estim…
Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；Los Alamos National Laboratory（洛斯阿拉莫斯国家实验室）
The modeling and uncertainty quantification of closed curves is an important problem in the field of shape analysis, and can have significant ramifications for subsequent statistical tasks. Many of these tasks involve collections of closed curves, which often exhibit structural similarities at multiple levels. Modeling multiple closed curves in a way that efficiently incorporates such between-curve dependence remains a challenging problem. In this work, we propose and investigate a multiple-output (a.k.a. multi-output), multi-dimensional Gaussian process modeling framework. We illustrate the p…
We deal with estimation of multiple dipoles from combined MEG and EEG time--series. We use a sequential Monte Carlo algorithm to characterize the posterior distribution of the number of dipoles and their locations. By considering three test cases, we show that using the combined data the method can localize sources that are not easily (or not at all) visible with either of the two individual data alone. In addition, the posterior distribution from combined data exhibits a lower variance, i.e. lower uncertainty, than the posterior from single device.
We present SPUX - a modular framework for Bayesian inference enabling uncertainty quantification and propagation in linear and nonlinear, deterministic and stochastic models, and supporting Bayesian model selection. SPUX can be coupled to any serial or parallel application written in any programming language, (e.g. including Python, R, Julia, C/C++, Fortran, Java, or a binary executable), scales effortlessly from serial runs on a personal computer to parallel high performance computing clusters, and aims to provide a platform particularly suited to support and foster reproducibility in computa…
University of Amsterdam（阿姆斯特丹大学）；ITMO University（圣光机大学）
In-Stent Restenosis is a recurrence of coronary artery narrowing due to vascular injury caused by balloon dilation and stent placement. It may lead to the relapse of angina symptoms or to an acute coronary syndrome. An uncertainty quantification of a model for In-Stent Restenosis with four uncertain parameters (endothelium regeneration time, the threshold strain for smooth muscle cells bond breaking, blood flow velocity and the percentage of fenestration in the internal elastic lamina) is presented. Two quantities of interest were studied, namely the average cross-sectional area and the maximu…
Georgia Institute of Technology（佐治亚理工学院）；Duke University（杜克大学）
Multivariate Hawkes processes are commonly used to model streaming networked event data in a wide variety of applications. However, it remains a challenge to extract reliable inference from complex datasets with uncertainty quantification. Aiming towards this, we develop a statistical inference framework to learn causal relationships between nodes from networked data, where the underlying directed graph implies Granger causality. We provide uncertainty quantification for the maximum likelihood estimate of the network multivariate Hawkes process by providing a non-asymptotic confidence set. The…
In scientific applications, there often are several competing models that could be fit to the observed data, so quantification of the model uncertainty is of fundamental importance. In this paper, we develop an inferential model (IM) approach for simultaneously valid probabilistic inference over a collection of assertions of interest without requiring any prior input. Our construction guarantees that the approach is optimal in the sense that it is the most efficient among those which are valid. Connections between the IM's simultaneous validity and post-selection inference are also made. We ap…
In this note we consider spectral cut-off estimators to solve a statistical linear inverse problem under arbitrary white noise. The truncation level is determined with a recently introduced adaptive method based on the classical discrepancy principle. We provide probabilistic oracle inequalities together with quantification of uncertainty for general linear problems. Moreover, we compare the new method to existing ones, namely early stopping sequential discrepancy principle and the balancing principle, both theoretically and numerically.
We gain robustness on the quantification of a risk measurement by accounting for all sources of uncertainties tainting the inputs of a computer code. We evaluate the maximum quantile over a class of distributions defined only by constraints on their moments. The methodology is based on the theory of canonical moments that appears to be a well-suited framework for practical optimization.
