arXiv subjects

Toni Karvonen

Publications and source records attributed to Toni Karvonen.

At least 37 records · Page 2Linked to original sources

arXiv2025

Smoothness Estimation for Whittle-Matérn Processes on Closed Riemannian Manifolds

The family of Matérn kernels are often used in spatial statistics, function approximation and Gaussian process methods in machine learning. One reason for their popularity is the presence of a smoothness parameter that controls, for example, optimal error bounds for kriging and posterior contraction rates in Gaussian process regression. On closed Riemannian manifolds, we show that the smoothness parameter can be consistently estimated from the maximizer(s) of the Gaussian likelihood when the underlying data are from point evaluations of a Gaussian process and, perhaps surprisingly, even when the data comprise evaluations of a non-Gaussian process. The points at which the process is observed need not have any particular spatial structure beyond quasi-uniformity. Our methods are based on results from approximation theory for the Sobolev scale of Hilbert spaces. Moreover, we generalize a well-known equivalence of measures phenomenon related to Matérn kernels to the non-Gaussian case by using Kakutani's theorem.

math.ST↗

arXiv2025

General superconvergence for kernel-based approximation

Kernel interpolation is a fundamental technique for approximating functions from scattered data, with a well-understood convergence theory when interpolating elements of a reproducing kernel Hilbert space. Beyond this classical setting, research has focused on two regimes: misspecified interpolation, where the kernel smoothness exceeds that of the target function, and superconvergence, where the target is smoother than the Hilbert space. This work addresses the latter, where smoother target functions yield improved convergence rates, and extends existing results by characterizing superconvergence for projections in general Hilbert spaces. We show that functions lying in ranges of certain operators, including adjoint of embeddings, exhibit accelerated convergence, which we extend across interpolation scales between these ranges and the full Hilbert space. In particular, we analyze Mercer operators and embeddings into $L_p$ spaces, linking the images of adjoint operators to Mercer power spaces. Applications to Sobolev spaces are discussed in detail, highlighting how superconvergence depends critically on boundary conditions. Our findings generalize and refine previous results, offering a broader framework for understanding and exploiting superconvergence. The results are supported by numerical experiments.

math.NA↗

arXiv2025

A Dictionary of Closed-Form Kernel Mean Embeddings

Kernel mean embeddings -- integrals of a kernel with respect to a probability distribution -- are essential in Bayesian quadrature, but also widely used in other computational tools for numerical integration or for statistical inference based on the maximum mean discrepancy. These methods often require, or are enhanced by, the availability of a closed-form expression for the kernel mean embedding. However, deriving such expressions can be challenging, limiting the applicability of kernel-based techniques when practitioners do not have access to a closed-form embedding. This paper addresses this limitation by providing a comprehensive dictionary of known kernel mean embeddings, along with practical tools for deriving new embeddings from known ones. We also provide a Python library that includes minimal implementations of the embeddings.

stat.ML↗

arXiv2025

Möbius-Transformed Trapezoidal Rule

We study numerical integration by combining the trapezoidal rule with a Möbius transformation that maps the unit circle onto the real line. We prove that the resulting transformed trapezoidal rule attains the optimal rate of convergence if the integrand function lives in a weighted Sobolev space with a weight that is only assumed to be a positive Schwartz function decaying monotonically to zero close to infinity. Our algorithm only requires the ability to evaluate the weight at the selected nodes, and it does not require sampling from a probability measure defined by the weight nor information on its derivatives. In particular, we show that the Möbius transformation, as a change of variables between the real line and the unit circle, sends a function in the weighted Sobolev space to a periodic Sobolev space with the same smoothness. Since there are various results available for integrating and approximating periodic functions, we also describe several extensions of the Möbius-transformed trapezoidal rule, including function approximation via trigonometric interpolation, integration with randomized algorithms, and multivariate integration.

math.NA↗

arXiv2024

Orthonormal Expansions for Translation-Invariant Kernels

We present a general Fourier analytic technique for constructing orthonormal basis expansions of translation-invariant kernels from orthonormal bases of $\mathscr{L}_2(\mathbb{R})$. This allows us to derive explicit expansions on the real line for (i) Matérn kernels of all half-integer orders in terms of associated Laguerre functions, (ii) the Cauchy kernel in terms of rational functions, and (iii) the Gaussian kernel in terms of Hermite functions.

math.CA↗

arXiv2024

Probabilistic Richardson Extrapolation

For over a century, extrapolation methods have provided a powerful tool to improve the convergence order of a numerical method. However, these tools are not well-suited to modern computer codes, where multiple continua are discretised and convergence orders are not easily analysed. To address this challenge we present a probabilistic perspective on Richardson extrapolation, a point of view that unifies classical extrapolation methods with modern multi-fidelity modelling, and handles uncertain convergence orders by allowing these to be statistically estimated. The approach is developed using Gaussian processes, leading to Gauss-Richardson Extrapolation (GRE). Conditions are established under which extrapolation using the conditional mean achieves a polynomial (or even an exponential) speed-up compared to the original numerical method. Further, the probabilistic formulation unlocks the possibility of experimental design, casting the selection of fidelities as a continuous optimisation problem which can then be (approximately) solved. A case-study involving a computational cardiac model demonstrates that practical gains in accuracy can be achieved using the GRE method.

stat.ME↗

arXiv2023

Asymptotic Bounds for Smoothness Parameter Estimates in Gaussian Process Interpolation

It is common to model a deterministic response function, such as the output of a computer experiment, as a Gaussian process with a Matérn covariance kernel. The smoothness parameter of a Matérn kernel determines many important properties of the model in the large data limit, including the rate of convergence of the conditional mean to the response function. We prove that the maximum likelihood estimate of the smoothness parameter cannot asymptotically undersmooth the truth when the data are obtained on a fixed bounded subset of $\mathbb{R}^d$. That is, if the data-generating response function has Sobolev smoothness $ν_0 > d/2$, then the smoothness parameter estimate cannot be asymptotically less than $ν_0$. The lower bound is sharp. Additionally, we show that maximum likelihood estimation recovers the true smoothness for a class of compactly supported self-similar functions. For cross-validation we prove an asymptotic lower bound $ν_0 - d/2$, which however is unlikely to be sharp. The results are based on approximation theory in Sobolev spaces and some general theorems that restrict the set of values that the parameter estimators can take.

math.ST↗

arXiv2023

A probabilistic Taylor expansion with Gaussian processes

We study a class of Gaussian processes for which the posterior mean, for a particular choice of data, replicates a truncated Taylor expansion of any order. The data consist of derivative evaluations at the expansion point and the prior covariance kernel belongs to the class of Taylor kernels, which can be written in a certain power series form. We discuss and prove some results on maximum likelihood estimation of parameters of Taylor kernels. The proposed framework is a special case of Gaussian process regression based on data that is orthogonal in the reproducing kernel Hilbert space of the covariance kernel.

cs.LG↗

arXiv2023

Maximum Likelihood Estimation in Gaussian Process Regression is Ill-Posed

Gaussian process regression underpins countless academic and industrial applications of machine learning and statistics, with maximum likelihood estimation routinely used to select appropriate parameters for the covariance kernel. However, it remains an open problem to establish the circumstances in which maximum likelihood estimation is well-posed, that is, when the predictions of the regression model are insensitive to small perturbations of the data. This article identifies scenarios where the maximum likelihood estimator fails to be well-posed, in that the predictive distributions are not Lipschitz in the data with respect to the Hellinger distance. These failure cases occur in the noiseless data setting, for any Gaussian process with a stationary covariance function whose lengthscale parameter is estimated using maximum likelihood. Although the failure of maximum likelihood estimation is part of Gaussian process folklore, these rigorous theoretical results appear to be the first of their kind. The implication of these negative results is that well-posedness may need to be assessed post-hoc, on a case-by-case basis, when maximum likelihood estimation is used to train a Gaussian process model.

math.ST↗

arXiv2023

Multilevel Bayesian Quadrature

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 the dimensionality is small or moderate. We conclude the paper with a case study illustrating the potential impact of our method in landslide-generated tsunami modelling, where the cost of each integrand evaluation is typically too large for operational settings.

stat.ME↗

arXiv2022

Small Sample Spaces for Gaussian Processes

It is known that the membership in a given reproducing kernel Hilbert space (RKHS) of the samples of a Gaussian process $X$ is controlled by a certain nuclear dominance condition. However, it is less clear how to identify a "small" set of functions (not necessarily a vector space) that contains the samples. This article presents a general approach for identifying such sets. We use scaled RKHSs, which can be viewed as a generalisation of Hilbert scales, to define the sample support set as the largest set which is contained in every element of full measure under the law of $X$ in the $σ$-algebra induced by the collection of scaled RKHS. This potentially non-measurable set is then shown to consist of those functions that can be expanded in terms of an orthonormal basis of the RKHS of the covariance kernel of $X$ and have their squared basis coefficients bounded away from zero and infinity, a result suggested by the Karhunen-Loève theorem.

math.PR↗

arXiv2021

ProbNum: Probabilistic Numerics in Python

Probabilistic numerical methods (PNMs) solve numerical problems via probabilistic inference. They have been developed for linear algebra, optimization, integration and differential equation simulation. PNMs naturally incorporate prior information about a problem and quantify uncertainty due to finite computational resources as well as stochastic input. In this paper, we present ProbNum: a Python library providing state-of-the-art probabilistic numerical solvers. ProbNum enables custom composition of PNMs for specific problem classes via a modular design as well as wrappers for off-the-shelf use. Tutorials, documentation, developer guides and benchmarks are available online at www.probnum.org.

cs.MS↗

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.

math.NA↗

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.

stat.CO↗

arXiv2021

Integration in reproducing kernel Hilbert spaces of Gaussian kernels

The Gaussian kernel plays a central role in machine learning, uncertainty quantification and scattered data approximation, but has received relatively little attention from a numerical analysis standpoint. The basic problem of finding an algorithm for efficient numerical integration of functions reproduced by Gaussian kernels has not been fully solved. In this article we construct two classes of algorithms that use $N$ evaluations to integrate $d$-variate functions reproduced by Gaussian kernels and prove the exponential or super-algebraic decay of their worst-case errors. In contrast to earlier work, no constraints are placed on the length-scale parameter of the Gaussian kernel. The first class of algorithms is obtained via an appropriate scaling of the classical Gauss-Hermite rules. For these algorithms we derive lower and upper bounds on the worst-case error of the forms $\exp(-c_1 N^{1/d}) N^{1/(4d)}$ and $\exp(-c_2 N^{1/d}) N^{-1/(4d)}$, respectively, for positive constants $c_1 > c_2$. The second class of algorithms we construct is more flexible and uses worst-case optimal weights for points that may be taken as a nested sequence. For these algorithms we derive upper bounds of the form $\exp(-c_3 N^{1/(2d)})$ for a positive constant $c_3$.

math.NA↗

arXiv2020

Kernel-based interpolation at approximate Fekete points

We construct approximate Fekete point sets for kernel-based interpolation by maximising the determinant of a kernel Gram matrix obtained via truncation of an orthonormal expansion of the kernel. Uniform error estimates are proved for kernel interpolants at the resulting points. If the kernel is Gaussian we show that the approximate Fekete points in one dimension are the solution to a convex optimisation problem and that the interpolants converge with a super-exponential rate. Numerical examples are provided for the Gaussian kernel.

math.NA↗

arXiv2020

On stability of a class of filters for non-linear stochastic systems

This article develops a comprehensive framework for stability analysis of a broad class of commonly used continuous and discrete time-filters for stochastic dynamic systems with non-linear state dynamics and linear measurements under certain strong assumptions. The class of filters encompasses the extended and unscented Kalman filters and most other Gaussian assumed density filters and their numerical integration approximations. The stability results are in the form of time-uniform mean square bounds and exponential concentration inequalities for the filtering error. In contrast to existing results, it is not always necessary for the model to be exponentially stable or fully observed. We review three classes of models that can be rigorously shown to satisfy the stringent assumptions of the stability theorems. Numerical experiments using synthetic data validate the derived error bounds.

stat.ME↗

arXiv2020

Maximum likelihood estimation and uncertainty quantification for Gaussian process approximation of deterministic functions

Despite the ubiquity of the Gaussian process regression model, few theoretical results are available that account for the fact that parameters of the covariance kernel typically need to be estimated from the dataset. This article provides one of the first theoretical analyses in the context of Gaussian process regression with a noiseless dataset. Specifically, we consider the scenario where the scale parameter of a Sobolev kernel (such as a Matérn kernel) is estimated by maximum likelihood. We show that the maximum likelihood estimation of the scale parameter alone provides significant adaptation against misspecification of the Gaussian process model in the sense that the model can become "slowly" overconfident at worst, regardless of the difference between the smoothness of the data-generating function and that expected by the model. The analysis is based on a combination of techniques from nonparametric regression and scattered data interpolation. Empirical results are provided in support of the theoretical findings.

math.ST↗