Bayesian quadrature (BQ) is a sample-efficient probabilistic numerical method to solve integrals of expensive-to-evaluate black-box functions, yet so far,active BQ learning schemes focus merely on the integrand itself as information source, and do not allow for information transfer from cheaper, related functions. Here, we set the scene for active learning in BQ when multiple related information sources of variable cost (in input and source) are accessible. This setting arises for example when evaluating the integrand requires a complex simulation to be run that can be approximated by simulating at lower levels of sophistication and at lesser expense. We construct meaningful cost-sensitive multi-source acquisition rates as an extension to common utility functions from vanilla BQ (VBQ),and discuss pitfalls that arise from blindly generalizing. Furthermore, we show that the VBQ acquisition policy is a corner-case of all considered cost-sensitive acquisition schemes, which collapse onto one single de-generate policy in the case of one source and constant cost. In proof-of-concept experiments we scrutinize the behavior of our generalized acquisition functions. On an epidemiological model, we demonstrate that active multi-source BQ (AMS-BQ) allocates budget more efficiently than VBQ for learning the integral to a good accuracy.
Herding and kernel herding are deterministic methods of choosing samples which summarise a probability distribution. A related task is choosing samples for estimating integrals using Bayesian quadrature. We show that the criterion minimised when selecting samples in kernel herding is equivalent to the posterior variance in Bayesian quadrature. We then show that sequential Bayesian quadrature can be viewed as a weighted version of kernel herding which achieves performance superior to any other weighted herding method. We demonstrate empirically a rate of convergence faster than O(1/N). Our resu…
University College London（伦敦大学学院）；Microsoft Research Cambridge（微软剑桥研究院）；University of Tübingen（蒂宾根大学）
Bayesian quadrature (BQ) is a model-based numerical integration method that is able to increase sample efficiency by encoding and leveraging known structure of the integration task at hand. In this paper, we explore priors that encode invariance of the integrand under a set of bijective transformations in the input domain, in particular some unitary transformations, such as rotations, axis-flips, or point symmetries. We show initial results on superior performance in comparison to standard Bayesian quadrature on several synthetic and one real world application.
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…
We study the problem of obtaining accurate policy gradient estimates using a finite number of samples. Monte-Carlo methods have been the default choice for policy gradient estimation, despite suffering from high variance in the gradient estimates. On the other hand, more sample efficient alternatives like Bayesian quadrature methods have received little attention due to their high computational complexity. In this work, we propose deep Bayesian quadrature policy gradient (DBQPG), a computationally efficient high-dimensional generalization of Bayesian quadrature, for policy gradient estimation.…
Ensembling can improve the performance of Neural Networks, but existing approaches struggle when the architecture likelihood surface has dispersed, narrow peaks. Furthermore, existing methods construct equally weighted ensembles, and this is likely to be vulnerable to the failure modes of the weaker architectures. By viewing ensembling as approximately marginalising over architectures we construct ensembles using the tools of Bayesian Quadrature -- tools which are well suited to the exploration of likelihood surfaces with dispersed, narrow peaks. Additionally, the resulting ensembles consist o…
Integration over non-negative integrands is a central problem in machine learning (e.g. for model averaging, (hyper-)parameter marginalisation, and computing posterior predictive distributions). Bayesian Quadrature is a probabilistic numerical integration technique that performs promisingly when compared to traditional Markov Chain Monte Carlo methods. However, in contrast to easily-parallelised MCMC methods, Bayesian Quadrature methods have, thus far, been essentially serial in nature, selecting a single point to sample at each step of the algorithm. We deliver methods to select batches of po…
Bayesian quadrature optimization (BQO) maximizes the expectation of an expensive black-box integrand taken over a known probability distribution. In this work, we study BQO under distributional uncertainty in which the underlying probability distribution is unknown except for a limited set of its i.i.d. samples. A standard BQO approach maximizes the Monte Carlo estimate of the true expected objective given the fixed sample set. Though Monte Carlo estimate is unbiased, it has high variance given a small set of samples; thus can result in a spurious objective function. We adopt the distributiona…
Washington University in St. Louis（圣路易斯华盛顿大学）；University of Oxford（牛津大学）
We present a novel technique for tailoring Bayesian quadrature (BQ) to model selection. The state-of-the-art for comparing the evidence of multiple models relies on Monte Carlo methods, which converge slowly and are unreliable for computationally expensive models. Previous research has shown that BQ offers sample efficiency superior to Monte Carlo in computing the evidence of an individual model. However, applying BQ directly to model comparison may waste computation producing an overly-accurate estimate for the evidence of a clearly poor model. We propose an automated and efficient algorithm …
University of Tübingen（图宾根大学）；Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）
Riemannian manifolds provide a principled way to model nonlinear geometric structure inherent in data. A Riemannian metric on said manifolds determines geometry-aware shortest paths and provides the means to define statistical models accordingly. However, these operations are typically computationally demanding. To ease this computational burden, we advocate probabilistic numerical methods for Riemannian statistics. In particular, we focus on Bayesian quadrature (BQ) to numerically compute integrals over normal laws on Riemannian manifolds learned from data. In this task, each function evaluat…
We present an improved Bayesian framework for performing inference of affine transformations of constrained functions. We focus on quadrature with nonnegative functions, a common task in Bayesian inference. We consider constraints on the range of the function of interest, such as nonnegativity or boundedness. Although our framework is general, we derive explicit approximation schemes for these constraints, and argue for the use of a log transformation for functions with high dynamic range such as likelihood surfaces. We propose a novel method for optimizing hyperparameters in this framework: w…
EURECOM（欧洲电信学院）；University of Tübingen（图宾根大学）；Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）
Adaptive Bayesian quadrature (ABQ) is a powerful approach to numerical integration that empirically compares favorably with Monte Carlo integration on problems of medium dimensionality (where non-adaptive quadrature is not competitive). Its key ingredient is an acquisition function that changes as a function of previously collected values of the integrand. While this adaptivity appears to be empirically powerful, it complicates analysis. Consequently, there are no theoretical guarantees so far for this class of methods. In this work, for a broad class of adaptive Bayesian quadrature methods, w…
Nagoya Institute of Technology（名古屋工业大学）；RIKEN Center for Advanced Intelligence Project（理化学研究所先进智能项目中心）
In many product development problems, the performance of the product is governed by two types of parameters called design parameter and environmental parameter. While the former is fully controllable, the latter varies depending on the environment in which the product is used. The challenge of such a problem is to find the design parameter that maximizes the probability that the performance of the product will meet the desired requisite level given the variation of the environmental parameter. In this paper, we formulate this practical problem as active learning (AL) problems and propose effic…
An exciting branch of machine learning research focuses on methods for learning, optimizing, and integrating unknown functions that are difficult or costly to evaluate. A popular Bayesian approach to this problem uses a Gaussian process (GP) to construct a posterior distribution over the function of interest given a set of observed measurements, and selects new points to evaluate using the statistics of this posterior. Here we extend these methods to exploit derivative information from the unknown function. We describe methods for Bayesian optimization (BO) and Bayesian quadrature (BQ) in sett…
There is renewed interest in formulating integration as an inference problem, motivated by obtaining a full distribution over numerical error that can be propagated through subsequent computation. Current methods, such as Bayesian Quadrature, demonstrate impressive empirical performance but lack theoretical analysis. An important challenge is to reconcile these probabilistic integrators with rigorous convergence guarantees. In this paper, we present the first probabilistic integrator that admits such theoretical treatment, called Frank-Wolfe Bayesian Quadrature (FWBQ). Under FWBQ, convergence …
We provide the first stochastic convergence rates for a family of adaptive quadrature rules used to normalize the posterior distribution in Bayesian models. Our results apply to the uniform relative error in the approximate posterior density, the coverage probabilities of approximate credible sets, and approximate moments and quantiles, therefore guaranteeing fast asymptotic convergence of approximate summary statistics used in practice. The family of quadrature rules includes adaptive Gauss-Hermite quadrature, and we apply this rule in two challenging low-dimensional examples. Further, we dem…
In this paper, we study error bounds for {\em Bayesian quadrature} (BQ), with an emphasis on noisy settings, randomized algorithms, and average-case performance measures. We seek to approximate the integral of functions in a {\em Reproducing Kernel Hilbert Space} (RKHS), particularly focusing on the Matérn-$ν$ and squared exponential (SE) kernels, with samples from the function potentially being corrupted by Gaussian noise. We provide a two-step meta-algorithm that serves as a general tool for relating the average-case quadrature error with the $L^2$-function approximation error. When speciali…
University of Oxford（牛津大学）；Inria（法国国家信息与自动化研究所）；CNRS/Université de Lorraine（法国国家科学研究中心/洛林大学）
Bayesian optimisation has been successfully applied to a variety of reinforcement learning problems. However, the traditional approach for learning optimal policies in simulators does not utilise the opportunity to improve learning by adjusting certain environment variables: state features that are unobservable and randomly determined by the environment in a physical setting but are controllable in a simulator. This paper considers the problem of finding a robust policy while taking into account the impact of environment variables. We present Alternating Optimisation and Quadrature (ALOQ), whi…
The University of Edinburgh（爱丁堡大学）；Universidad Carlos III de Madrid（马德里卡洛斯三世大学）；Universidad Rey Juan Carlos I（胡安卡洛斯国王大学）
Numerical integration and emulation are fundamental topics across scientific fields. We propose novel adaptive quadrature schemes based on an active learning procedure. We consider an interpolative approach for building a surrogate posterior density, combining it with Monte Carlo sampling methods and other quadrature rules. The nodes of the quadrature are sequentially chosen by maximizing a suitable acquisition function, which takes into account the current approximation of the posterior and the positions of the nodes. This maximization does not require additional evaluations of the true poste…
We combine conditioning techniques with sparse grid quadrature rules to develop a computationally efficient method to approximate marginal, but not necessarily univariate, posterior quantities, yielding approximate Bayesian inference via Sparse grid Quadrature Evaluation (BISQuE) for hierarchical models. BISQuE reformulates posterior quantities as weighted integrals of conditional quantities, such as densities and expectations. Sparse grid quadrature rules allow computationally efficient approximation of high dimensional integrals, which appear in hierarchical models with many hyperparameters.…
Bayesian Model Selection of Lithium-Ion Battery Models via Bayesian Quadrature
University of Oxford（牛津大学）；German Aerospace Center (DLR)（德国航空航天中心）；Helmholtz Institute Ulm（亥姆霍兹乌尔姆研究所）；Universität Ulm（乌尔姆大学）；The Faraday Institution（法拉第研究所）
This article reviews and studies the properties of Bayesian quadrature weights, which strongly affect stability and robustness of the quadrature rule. Specifically, we investigate conditions that are needed to guarantee that the weights are positive or to bound their magnitudes. First, it is shown that the weights are positive in the univariate case if the design points locally minimise the posterior integral variance and the covariance kernel is totally positive (e.g., Gaussian and Hardy kernels). This suggests that gradient-based optimisation of design points may be effective in constructing…
Multilevel Monte Carlo is a key tool for approximating integrals involving expensive scientific models. The idea is to use approximations of the integrand to construct an estimator with improved accuracy over classical Monte Carlo. We propose to further enhance multilevel Monte Carlo through Bayesian surrogate models of the integrand, focusing on Gaussian process models and the associated Bayesian quadrature estimators. We show, using both theory and numerical experiments, that our approach can lead to significant improvements in accuracy when the integrand is expensive and smooth, and when th…
Bayesian probabilistic numerical methods are a set of tools providing posterior distributions on the output of numerical methods. The use of these methods is usually motivated by the fact that they can represent our uncertainty due to incomplete/finite information about the continuous mathematical problem being approximated. In this paper, we demonstrate that this paradigm can provide additional advantages, such as the possibility of transferring information between several numerical methods. This allows users to represent uncertainty in a more faithful manner and, as a by-product, provide inc…
The aghq package for implementing approximate Bayesian inference using adaptive quadrature is introduced. The method and software are described, and use of the package in making approximate Bayesian inferences in several challenging low- and high-dimensional models is illustrated. Examples include an infectious disease model; an astrostatistical model for estimating the mass of the Milky Way; two examples in non-Gaussian model-based geostatistics including one incorporating zero-inflation which is not easily fit using other methods; and a model for zero-inflated, overdispersed count data. The …
Motivated by uncertainty quantification of complex systems, we aim at finding quadrature formulas of the form $\int_a^b f(x) dμ(x) = \sum_{i=1}^n w_i f(x_i)$ where $f$ belongs to $H^1(μ)$. Here, $μ$ belongs to a class of continuous probability distributions on $[a, b] \subset \mathbb{R}$ and $\sum_{i=1}^n w_i δ_{x_i}$ is a discrete probability distribution on $[a, b]$. We show that $H^1(μ)$ is a reproducing kernel Hilbert space with a continuous kernel $K$, which allows to reformulate the quadrature question as a Bayesian (or kernel) quadrature problem. Although $K$ has not an easy closed form…
A standard objective in computer experiments is to approximate the behaviour of an unknown function on a compact domain from a few evaluations inside the domain. When little is known about the function, space-filling design is advisable: typically, points of evaluation spread out across the available space are obtained by minimizing a geometrical (for instance, covering radius) or a discrepancy criterion measuring distance to uniformity. The paper investigates connections between design for integration (quadrature design), construction of the (continuous) BLUE for the location model, space-fil…
Computation of moments of transformed random variables is a problem appearing in many engineering applications. The current methods for moment transformation are mostly based on the classical quadrature rules which cannot account for the approximation errors. Our aim is to design a method for moment transformation for Gaussian random variables which accounts for the error in the numerically computed mean. We employ an instance of Bayesian quadrature, called Gaussian process quadrature (GPQ), which allows us to treat the integral itself as a random variable, where the integral variance informs …
Active learning is able to reduce the amount of labelling effort by using a machine learning model to query the user for specific inputs. While there are many papers on new active learning techniques, these techniques rarely satisfy the constraints of a real-world project. In this paper, we analyse the main drawbacks of current active learning techniques and we present approaches to alleviate them. We do a systematic study on the effects of the most common issues of real-world datasets on the deep active learning process: model convergence, annotation error, and dataset imbalance. We derive tw…
In this paper, we propose an active learning algorithm and models which can gradually learn individual's preference through pairwise comparisons. The active learning scheme aims at finding individual's most preferred choice with minimized number of pairwise comparisons. The pairwise comparisons are encoded into probabilistic models based on assumptions of choice models and deep Gaussian processes. The next-to-compare decision is determined by a novel acquisition function. We benchmark the proposed algorithm and models using functions with multiple local optima and one public airline itinerary …
Recent advances in machine learning have led to increased deployment of black-box classifiers across a wide variety of applications. In many such situations there is a critical need to both reliably assess the performance of these pre-trained models and to perform this assessment in a label-efficient manner (given that labels may be scarce and costly to collect). In this paper, we introduce an active Bayesian approach for assessment of classifier performance to satisfy the desiderata of both reliability and label-efficiency. We begin by developing inference strategies to quantify uncertainty f…
Principled Bayesian deep learning (BDL) does not live up to its potential when we only focus on marginal predictive distributions (marginal predictives). Recent works have highlighted the importance of joint predictives for (Bayesian) sequential decision making from a theoretical and synthetic perspective. We provide additional practical arguments grounded in real-world applications for focusing on joint predictives: we discuss online Bayesian inference, which would allow us to make predictions while taking into account additional data without retraining, and we propose new challenging evaluat…
Leveraging the wealth of unlabeled data produced in recent years provides great potential for improving supervised models. When the cost of acquiring labels is high, probabilistic active learning methods can be used to greedily select the most informative data points to be labeled. However, for many large-scale problems standard greedy procedures become computationally infeasible and suffer from negligible model change. In this paper, we introduce a novel Bayesian batch active learning approach that mitigates these issues. Our approach is motivated by approximating the complete data posterior …
The aim of this article is to design a moment transformation for Student- t distributed random variables, which is able to account for the error in the numerically computed mean. We employ Student-t process quadrature, an instance of Bayesian quadrature, which allows us to treat the integral itself as a random variable whose variance provides information about the incurred integration error. Advantage of the Student- t process quadrature over the traditional Gaussian process quadrature, is that the integral variance depends also on the function values, allowing for a more robust modelling of t…
Gaussian processes (GPs) are the main surrogate functions used for sequential modelling such as Bayesian Optimization and Active Learning. Their drawbacks are poor scaling with data and the need to run an optimization loop when using a non-Gaussian likelihood. In this paper, we focus on `fantasizing' batch acquisition functions that need the ability to condition on new fantasized data computationally efficiently. By using a sparse Dual GP parameterization, we gain linear scaling with batch size as well as one-step updates for non-Gaussian likelihoods, thus extending sparse models to greedy bat…
We develop BatchBALD, a tractable approximation to the mutual information between a batch of points and model parameters, which we use as an acquisition function to select multiple informative points jointly for the task of deep Bayesian active learning. BatchBALD is a greedy linear-time $1 - \frac{1}{e}$-approximate algorithm amenable to dynamic programming and efficient caching. We compare BatchBALD to the commonly used approach for batch data acquisition and find that the current approach acquires similar and redundant points, sometimes performing worse than randomly acquiring data. We fini…
Bayesian Active Learning in the Presence of Nuisance Parameters
Department of Computer Science University of Manchester（计算机科学系曼彻斯特大学）；Department of Computer Science Aalto University（计算机科学系阿尔托大学）；Inserm Bordeaux Population Health, Vaccine Research Institute Université de Bordeaux Inria Bordeaux Sud-ouest（Inserm波尔多流行病与疫苗研究研究所波尔多大学Inria波尔多南西部）
We study pool-based active learning with abstention feedbacks, where a labeler can abstain from labeling a queried example with some unknown abstention rate. This is an important problem with many useful applications. We take a Bayesian approach to the problem and develop two new greedy algorithms that learn both the classification problem and the unknown abstention rate at the same time. These are achieved by simply incorporating the estimated abstention rate into the greedy criteria. We prove that both of our algorithms have near-optimality guarantees: they respectively achieve a ${(1-\frac{…
One of the main challenges of deep learning tools is their inability to capture model uncertainty. While Bayesian deep learning can be used to tackle the problem, Bayesian neural networks often require more time and computational power to train than deterministic networks. Our work explores whether fully Bayesian networks are needed to successfully capture model uncertainty. We vary the number and position of Bayesian layers in a network and compare their performance on active learning with the MNIST dataset. We found that we can fully capture the model uncertainty by using only a few Bayesian…
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）
University of Kassel（卡塞尔大学）；Utrecht University（乌得勒支大学）
Gathering labeled data to train well-performing machine learning models is one of the critical challenges in many applications. Active learning aims at reducing the labeling costs by an efficient and effective allocation of costly labeling resources. In this article, we propose a decision-theoretic selection strategy that (1) directly optimizes the gain in misclassification error, and (2) uses a Bayesian approach by introducing a conjugate prior distribution to determine the class posterior to deal with uncertainties. By reformulating existing selection strategies within our proposed model, we…
Washington University in St. Louis（圣路易斯华盛顿大学）；SigOpt（SigOpt公司）
Classical methods for psychometric function estimation either require excessive measurements or produce only a low-resolution approximation of the target psychometric function. In this paper, we propose a novel solution for rapid screening for a change in the psychometric function estimation of a given patient. We use Bayesian active model selection to perform an automated pure-tone audiogram test with the goal of quickly finding if the current audiogram will be different from a previous audiogram. We validate our approach using audiometric data from the National Institute for Occupational Saf…
University of Adelaide（阿德莱德大学）；University of Liverpool（利物浦大学）
Deep learning models have demonstrated outstanding performance in several problems, but their training process tends to require immense amounts of computational and human resources for training and labeling, constraining the types of problems that can be tackled. Therefore, the design of effective training methods that require small labeled training sets is an important research direction that will allow a more effective use of resources.Among current approaches designed to address this issue, two are particularly interesting: data augmentation and active learning. Data augmentation achieves t…
