arXiv subjects

Chris. J. Oates

Publications and source records attributed to Chris. J. Oates.

At least 37 records · Page 2Linked to original sources

arXiv2022

Sobolev Spaces, Kernels and Discrepancies over Hyperspheres

This work provides theoretical foundations for kernel methods in the hyperspherical context. Specifically, we characterise the native spaces (reproducing kernel Hilbert spaces) and the Sobolev spaces associated with kernels defined over hyperspheres. Our results have direct consequences for kernel cubature, determining the rate of convergence of the worst case error, and expanding the applicability of cubature algorithms based on Stein's method. We first introduce a suitable characterisation on Sobolev spaces on the $d$-dimensional hypersphere embedded in $(d+1)$-dimensional Euclidean spaces. Our characterisation is based on the Fourier--Schoenberg sequences associated with a given kernel. Such sequences are hard (if not impossible) to compute analytically on $d$-dimensional spheres, but often feasible over Hilbert spheres. We circumvent this problem by finding a projection operator that allows to Fourier mapping from Hilbert into finite dimensional hyperspheres. We illustrate our findings through some parametric families of kernels.

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arXiv2022

A Statistical Approach to Surface Metrology for 3D-Printed Stainless Steel

Surface metrology is the area of engineering concerned with the study of geometric variation in surfaces. This paper explores the potential for modern techniques from spatial statistics to act as generative models for geometric variation in 3D-printed stainless steel. The complex macro-scale geometries of 3D-printed components pose a challenge that is not present in traditional surface metrology, as the training data and test data need not be defined on the same manifold. Strikingly, a covariance function defined in terms of geodesic distance on one manifold can fail to satisfy positive-definiteness and thus fail to be a valid covariance function in the context of a different manifold; this hinders the use of standard techniques that aim to learn a covariance function from a training dataset. On the other hand, the associated covariance differential operators are locally defined. This paper proposes to perform inference for such differential operators, facilitating generalisation from the manifold of a training dataset to the manifold of a test dataset. The approach is assessed in the context of model selection and explored in detail in the context of a finite element model for 3D-printed stainless steel.

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arXiv2022

Stein's Method Meets Computational Statistics: A Review of Some Recent Developments

Stein's method compares probability distributions through the study of a class of linear operators called Stein operators. While mainly studied in probability and used to underpin theoretical statistics, Stein's method has led to significant advances in computational statistics in recent years. The goal of this survey is to bring together some of these recent developments and, in doing so, to stimulate further research into the successful field of Stein's method and statistics. The topics we discuss include tools to benchmark and compare sampling methods such as approximate Markov chain Monte Carlo, deterministic alternatives to sampling methods, control variate techniques, parameter estimation and goodness-of-fit testing.

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arXiv2022

A Riemann-Stein Kernel Method

This paper proposes and studies a numerical method for approximation of posterior expectations based on interpolation with a Stein reproducing kernel. Finite-sample-size bounds on the approximation error are established for posterior distributions supported on a compact Riemannian manifold, and we relate these to a kernel Stein discrepancy (KSD). Moreover, we prove in our setting that the KSD is equivalent to Sobolev discrepancy and, in doing so, we completely characterise the convergence-determining properties of KSD. Our contribution is rooted in a novel combination of Stein's method, the theory of reproducing kernels, and existence and regularity results for partial differential equations on a Riemannian manifold.

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arXiv2022

Optimal Thinning of MCMC Output

The use of heuristics to assess the convergence and compress the output of Markov chain Monte Carlo can be sub-optimal in terms of the empirical approximations that are produced. Typically a number of the initial states are attributed to "burn in" and removed, whilst the remainder of the chain is "thinned" if compression is also required. In this paper we consider the problem of retrospectively selecting a subset of states, of fixed cardinality, from the sample path such that the approximation provided by their empirical distribution is close to optimal. A novel method is proposed, based on greedy minimisation of a kernel Stein discrepancy, that is suitable for problems where heavy compression is required. Theoretical results guarantee consistency of the method and its effectiveness is demonstrated in the challenging context of parameter inference for ordinary differential equations. Software is available in the Stein Thinning package in Python, R and MATLAB.

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arXiv2022

Robust Generalised Bayesian Inference for Intractable Likelihoods

Generalised Bayesian inference updates prior beliefs using a loss function, rather than a likelihood, and can therefore be used to confer robustness against possible mis-specification of the likelihood. Here we consider generalised Bayesian inference with a Stein discrepancy as a loss function, motivated by applications in which the likelihood contains an intractable normalisation constant. In this context, the Stein discrepancy circumvents evaluation of the normalisation constant and produces generalised posteriors that are either closed form or accessible using standard Markov chain Monte Carlo. On a theoretical level, we show consistency, asymptotic normality, and bias-robustness of the generalised posterior, highlighting how these properties are impacted by the choice of Stein discrepancy. Then, we provide numerical experiments on a range of intractable distributions, including applications to kernel-based exponential family models and non-Gaussian graphical models.

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arXiv2021

Black Box Probabilistic Numerics

Probabilistic numerics casts numerical tasks, such the numerical solution of differential equations, as inference problems to be solved. One approach is to model the unknown quantity of interest as a random variable, and to constrain this variable using data generated during the course of a traditional numerical method. However, data may be nonlinearly related to the quantity of interest, rendering the proper conditioning of random variables difficult and limiting the range of numerical tasks that can be addressed. Instead, this paper proposes to construct probabilistic numerical methods based only on the final output from a traditional method. A convergent sequence of approximations to the quantity of interest constitute a dataset, from which the limiting quantity of interest can be extrapolated, in a probabilistic analogue of Richardson's deferred approach to the limit. This black box approach (1) massively expands the range of tasks to which probabilistic numerics can be applied, (2) inherits the features and performance of state-of-the-art numerical methods, and (3) enables provably higher orders of convergence to be achieved. Applications are presented for nonlinear ordinary and partial differential equations, as well as for eigenvalue problems-a setting for which no probabilistic numerical methods have yet been developed.

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arXiv2021

GaussED: A Probabilistic Programming Language for Sequential Experimental Design

Sequential algorithms are popular for experimental design, enabling emulation, optimisation and inference to be efficiently performed. For most of these applications bespoke software has been developed, but the approach is general and many of the actual computations performed in such software are identical. Motivated by the diverse problems that can in principle be solved with common code, this paper presents GaussED, a simple probabilistic programming language coupled to a powerful experimental design engine, which together automate sequential experimental design for approximating a (possibly nonlinear) quantity of interest in Gaussian processes models. Using a handful of commands, GaussED can be used to: solve linear partial differential equations, perform tomographic reconstruction from integral data and implement Bayesian optimisation with gradient data.

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arXiv2021

Post-Processing of MCMC

Markov chain Monte Carlo (MCMC) is the engine of modern Bayesian statistics, being used to approximate the posterior and derived quantities of interest. Despite this, the issue of how the output from a Markov chain is post-processed and reported is often overlooked. Convergence diagnostics can be used to control bias via burn-in removal, but these do not account for (common) situations where a limited computational budget engenders a bias-variance trade-off. The aim of this article is to review state-of-the-art techniques for post-processing Markov chain output. Our review covers methods based on discrepancy minimisation, which directly address the bias-variance trade-off, as well as general-purpose control variate methods for approximating expected quantities of interest.

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arXiv2021

Scalable Control Variates for Monte Carlo Methods via Stochastic Optimization

Control variates are a well-established tool to reduce the variance of Monte Carlo estimators. However, for large-scale problems including high-dimensional and large-sample settings, their advantages can be outweighed by a substantial computational cost. This paper considers control variates based on Stein operators, presenting a framework that encompasses and generalizes existing approaches that use polynomials, kernels and neural networks. A learning strategy based on minimising a variational objective through stochastic optimization is proposed, leading to scalable and effective control variates. Novel theoretical results are presented to provide insight into the variance reduction that can be achieved, and an empirical assessment, including applications to Bayesian inference, is provided in support.

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arXiv2021

Semi-Exact Control Functionals From Sard's Method

The numerical approximation of posterior expected quantities of interest is considered. A novel control variate technique is proposed for post-processing of Markov chain Monte Carlo output, based both on Stein's method and an approach to numerical integration due to Sard. The resulting estimators are proven to be polynomially exact in the Gaussian context, while empirical results suggest the estimators approximate a Gaussian cubature method near the Bernstein-von-Mises limit. The main theoretical result establishes a bias-correction property in settings where the Markov chain does not leave the posterior invariant. Empirical results are presented across a selection of Bayesian inference tasks. All methods used in this paper are available in the R package ZVCV.

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arXiv2021

Bayesian Numerical Methods for Nonlinear Partial Differential Equations

The numerical solution of differential equations can be formulated as an inference problem to which formal statistical approaches can be applied. However, nonlinear partial differential equations (PDEs) pose substantial challenges from an inferential perspective, most notably the absence of explicit conditioning formula. This paper extends earlier work on linear PDEs to a general class of initial value problems specified by nonlinear PDEs, motivated by problems for which evaluations of the right-hand-side, initial conditions, or boundary conditions of the PDE have a high computational cost. The proposed method can be viewed as exact Bayesian inference under an approximate likelihood, which is based on discretisation of the nonlinear differential operator. Proof-of-concept experimental results demonstrate that meaningful probabilistic uncertainty quantification for the unknown solution of the PDE can be performed, while controlling the number of times the right-hand-side, initial and boundary conditions are evaluated. A suitable prior model for the solution of the PDE is identified using novel theoretical analysis of the sample path properties of Matérn processes, which may be of independent interest.

math.NA↗

arXiv2021

Optimal quantisation of probability measures using maximum mean discrepancy

Several researchers have proposed minimisation of maximum mean discrepancy (MMD) as a method to quantise probability measures, i.e., to approximate a target distribution by a representative point set. We consider sequential algorithms that greedily minimise MMD over a discrete candidate set. We propose a novel non-myopic algorithm and, in order to both improve statistical efficiency and reduce computational cost, we investigate a variant that applies this technique to a mini-batch of the candidate set at each iteration. When the candidate points are sampled from the target, the consistency of these new algorithm - and their mini-batch variants - is established. We demonstrate the algorithms on a range of important computational problems, including optimisation of nodes in Bayesian cubature and the thinning of Markov chain output.

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arXiv2020

Stein Point Markov Chain Monte Carlo

An important task in machine learning and statistics is the approximation of a probability measure by an empirical measure supported on a discrete point set. Stein Points are a class of algorithms for this task, which proceed by sequentially minimising a Stein discrepancy between the empirical measure and the target and, hence, require the solution of a non-convex optimisation problem to obtain each new point. This paper removes the need to solve this optimisation problem by, instead, selecting each new point based on a Markov chain sample path. This significantly reduces the computational cost of Stein Points and leads to a suite of algorithms that are straightforward to implement. The new algorithms are illustrated on a set of challenging Bayesian inference problems, and rigorous theoretical guarantees of consistency are established.

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arXiv2019

Causal Learning via Manifold Regularization

This paper frames causal structure estimation as a machine learning task. The idea is to treat indicators of causal relationships between variables as `labels' and to exploit available data on the variables of interest to provide features for the labelling task. Background scientific knowledge or any available interventional data provide labels on some causal relationships and the remainder are treated as unlabelled. To illustrate the key ideas, we develop a distance-based approach (based on bivariate histograms) within a manifold regularization framework. We present empirical results on three different biological data sets (including examples where causal effects can be verified by experimental intervention), that together demonstrate the efficacy and general nature of the approach as well as its simplicity from a user's point of view.

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arXiv2019

Optimality Criteria for Probabilistic Numerical Methods

It is well understood that Bayesian decision theory and average case analysis are essentially identical. However, if one is interested in performing uncertainty quantification for a numerical task, it can be argued that standard approaches from the decision-theoretic framework are neither appropriate nor sufficient. Instead, we consider a particular optimality criterion from Bayesian experimental design and study its implied optimal information in the numerical context. This information is demonstrated to differ, in general, from the information that would be used in an average-case-optimal numerical method. The explicit connection to Bayesian experimental design suggests several distinct regimes in which optimal probabilistic numerical methods can be developed.

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arXiv2019

Symmetry Exploits for Bayesian Cubature Methods

Bayesian cubature provides a flexible framework for numerical integration, in which a priori knowledge on the integrand can be encoded and exploited. This additional flexibility, compared to many classical cubature methods, comes at a computational cost which is cubic in the number of evaluations of the integrand. It has been recently observed that fully symmetric point sets can be exploited in order to reduce - in some cases substantially - the computational cost of the standard Bayesian cubature method. This work identifies several additional symmetry exploits within the Bayesian cubature framework. In particular, we go beyond earlier work in considering non-symmetric measures and, in addition to the standard Bayesian cubature method, present exploits for the Bayes-Sard cubature method and the multi-output Bayesian cubature method.

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arXiv2018

Bayesian Probabilistic Numerical Methods in Time-Dependent State Estimation for Industrial Hydrocyclone Equipment

The use of high-power industrial equipment, such as large-scale mixing equipment or a hydrocyclone for separation of particles in liquid suspension, demands careful monitoring to ensure correct operation. The fundamental task of state-estimation for the liquid suspension can be posed as a time-evolving inverse problem and solved with Bayesian statistical methods. In this paper, we extend Bayesian methods to incorporate statistical models for the error that is incurred in the numerical solution of the physical governing equations. This enables full uncertainty quantification within a principled computation-precision trade-off, in contrast to the over-confident inferences that are obtained when all sources of numerical error are ignored. The method is cast within a sequential Monte Carlo framework and an optimised implementation is provided in Python.

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