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Autoencoders have found widespread application in both their original deterministic form and in their variational formulation (VAEs). In scientific applications and in image processing it is often of interest to consider data that are viewed as functions; while discretisation (of differential equations arising in the sciences) or pixellation (of images) renders problems finite dimensional in practice, conceiving first of algorithms that operate on functions, and only then discretising or pixellating, leads to better algorithms that smoothly operate between resolutions. In this paper function-space versions of the autoencoder (FAE) and variational autoencoder (FVAE) are introduced, analysed, and deployed. Well-definedness of the objective governing VAEs is a subtle issue, particularly in function space, limiting applicability. For the FVAE objective to be well defined requires compatibility of the data distribution with the chosen generative model; this can be achieved, for example, when the data arise from a stochastic differential equation, but is generally restrictive. The FAE objective, on the other hand, is well defined in many situations where FVAE fails to be. Pairing the FVAE and FAE objectives with neural operator architectures that can be evaluated on any mesh enables new applications of autoencoders to inpainting, superresolution, and generative modelling of scientific data., Comment: 53 pages, 24 figures

Atomistic simulations often rely on interatomic potentials to access greater time- and length- scales than those accessible to first principles methods such as density functional theory (DFT). However, since a parameterised potential typically cannot reproduce the true potential energy surface of a given system, we should expect a decrease in accuracy and increase in error in quantities of interest calculated from simulations. Quantifying the uncertainty on the outputs of atomistic simulations is thus an important, necessary step so that there is confidence in results and available metrics to explore improvements in said simulations. Here, we address this research question by forming ensembles of Atomic Cluster Expansion (ACE) potentials, and using Conformal Prediction with DFT training data to provide meaningful, calibrated error bars on several quantities of interest for silicon: the bulk modulus, elastic constants, relaxed vacancy formation energy, and the vacancy migration barrier. We evaluate the effects on uncertainty bounds using a range of different potentials and training sets., Comment: 15 pages, 8 figures

Hille's theorem is a powerful classical result in vector measure theory. It asserts that the application of a closed, unbounded linear operator commutes with strong/Bochner integration of functions taking values in a Banach space. This note shows that Hille's theorem also holds in the setting of complete locally convex spaces., Comment: 9 pages

Integration against, and hence sampling from, high-dimensional probability distributions is of essential importance in many application areas and has been an active research area for decades. One approach that has drawn increasing attention in recent years has been the generation of samples from a target distribution $\mathbb{P}_{\mathrm{tar}}$ using transport maps: if $\mathbb{P}_{\mathrm{tar}} = T_\# \mathbb{P}_{\mathrm{ref}}$ is the pushforward of an easily-sampled probability distribution $\mathbb{P}_{\mathrm{ref}}$ under the transport map $T$, then the application of $T$ to $\mathbb{P}_{\mathrm{ref}}$-distributed samples yields $\mathbb{P}_{\mathrm{tar}}$-distributed samples. This paper proposes the application of transport maps not just to random samples, but also to quasi-Monte Carlo points, higher-order nets, and sparse grids in order for the transformed samples to inherit the original convergence rates that are often better than $N^{-1/2}$, $N$ being the number of samples/quadrature nodes. Our main result is the derivation of an explicit transport map for the case that $\mathbb{P}_{\mathrm{tar}}$ is a mixture of simple distributions, e.g.\ a Gaussian mixture, in which case application of the transport map $T$ requires the solution of an \emph{explicit} ODE with \emph{closed-form} right-hand side. Mixture distributions are of particular applicability and interest since many methods proceed by first approximating $\mathbb{P}_{\mathrm{tar}}$ by a mixture and then sampling from that mixture (often using importance reweighting). Hence, this paper allows for the sampling step to provide a better convergence rate than $N^{-1/2}$ for all such methods., Comment: 24 pages

The last decade has seen many attempts to generalise the definition of modes, or MAP estimators, of a probability distribution $\mu$ on a space $X$ to the case that $\mu$ has no continuous Lebesgue density, and in particular to infinite-dimensional Banach and Hilbert spaces $X$. This paper examines the properties of and connections among these definitions. We construct a systematic taxonomy -- or `periodic table' -- of modes that includes the established notions as well as large hitherto-unexplored classes. We establish implications between these definitions and provide counterexamples to distinguish them. We also distinguish those definitions that are merely `grammatically correct' from those that are `meaningful' in the sense of satisfying certain `common-sense' axioms for a mode, among them the correct handling of discrete measures and those with continuous Lebesgue densities. However, despite there being 17 such `meaningful' definitions of mode, we show that none of them satisfy the `merging property', under which the modes of $\mu|_{A}$, $\mu|_{B}$ and $\mu|_{A \cup B}$ enjoy a straightforward relationship for well-separated positive-mass events $A,B \subseteq X$., Comment: 37 pages, 11 figures

Gaussian processes (GPs) are widely-used tools in spatial statistics and machine learning and the formulae for the mean function and covariance kernel of a GP $T u$ that is the image of another GP $u$ under a linear transformation $T$ acting on the sample paths of $u$ are well known, almost to the point of being folklore. However, these formulae are often used without rigorous attention to technical details, particularly when $T$ is an unbounded operator such as a differential operator, which is common in many modern applications. This note provides a self-contained proof of the claimed formulae for the case of a closed, densely-defined operator $T$ acting on the sample paths of a square-integrable (not necessarily Gaussian) stochastic process. Our proof technique relies upon Hille's theorem for the Bochner integral of a Banach-valued random variable., Comment: 13 pages

We consider the problem of learning a linear operator $\theta$ between two Hilbert spaces from empirical observations, which we interpret as least squares regression in infinite dimensions. We show that this goal can be reformulated as an inverse problem for $\theta$ with the feature that its forward operator is generally non-compact (even if $\theta$ is assumed to be compact or of $p$-Schatten class). However, we prove that, in terms of spectral properties and regularisation theory, this inverse problem is equivalent to the known compact inverse problem associated with scalar response regression. Our framework allows for the elegant derivation of dimension-free rates for generic learning algorithms under H\"older-type source conditions. The proofs rely on the combination of techniques from kernel regression with recent results on concentration of measure for sub-exponential Hilbertian random variables. The obtained rates hold for a variety of practically-relevant scenarios in functional regression as well as nonlinear regression with operator-valued kernels and match those of classical kernel regression with scalar response., Comment: 40 pages, 1 figure

Stochastic parareal (SParareal) is a probabilistic variant of the popular parallel-in-time algorithm known as parareal. Similarly to parareal, it combines fine- and coarse-grained solutions to an ordinary differential equation (ODE) using a predictor-corrector (PC) scheme. The key difference is that carefully chosen random perturbations are added to the PC to try to accelerate the location of a stochastic solution to the ODE. In this paper, we derive superlinear and linear mean-square error bounds for SParareal applied to nonlinear systems of ODEs using different types of perturbations. We illustrate these bounds numerically on a linear system of ODEs and a scalar nonlinear ODE, showing a good match between theory and numerics.

It is often desirable to summarise a probability measure on a space $X$ in terms of a mode, or MAP estimator, i.e.\ a point of maximum probability. Such points can be rigorously defined using masses of metric balls in the small-radius limit. However, the theory is not entirely straightforward: the literature contains multiple notions of mode and various examples of pathological measures that have no mode in any sense. Since the masses of balls induce natural orderings on the points of $X$, this article aims to shed light on some of the problems in non-parametric MAP estimation by taking an order-theoretic perspective, which appears to be a new one in the inverse problems community. This point of view opens up attractive proof strategies based upon the Cantor and Kuratowski intersection theorems; it also reveals that many of the pathologies arise from the distinction between greatest and maximal elements of an order, and from the existence of incomparable elements of $X$, which we show can be dense in $X$, even for an absolutely continuous measure on $X = \mathbb{R}$., Comment: 38 pages

Sequential numerical methods for integrating initial value problems (IVPs) can be prohibitively expensive when high numerical accuracy is required over the entire interval of integration. One remedy is to integrate in a parallel fashion, "predicting" the solution serially using a cheap (coarse) solver and "correcting" these values using an expensive (fine) solver that runs in parallel on a number of temporal subintervals. In this work, we propose a time-parallel algorithm (GParareal) that solves IVPs by modelling the correction term, i.e. the difference between fine and coarse solutions, using a Gaussian process emulator. This approach compares favourably with the classic parareal algorithm and we demonstrate, on a number of IVPs, that GParareal can converge in fewer iterations than parareal, leading to an increase in parallel speed-up. GParareal also manages to locate solutions to certain IVPs where parareal fails and has the additional advantage of being able to use archives of legacy solutions, e.g. solutions from prior runs of the IVP for different initial conditions, to further accelerate convergence of the method -- something that existing time-parallel methods do not do.

We consider Bayesian analysis on high-dimensional spheres with angular central Gaussian priors. These priors model antipodally symmetric directional data, are easily defined in Hilbert spaces and occur, for instance, in Bayesian binary classification and level set inversion. In this paper we derive efficient Markov chain Monte Carlo methods for approximate sampling of posteriors with respect to these priors. Our approaches rely on lifting the sampling problem to the ambient Hilbert space and exploit existing dimension-independent samplers in linear spaces. By a push-forward Markov kernel construction we then obtain Markov chains on the sphere, which inherit reversibility and spectral gap properties from samplers in linear spaces. Moreover, our proposed algorithms show dimension-independent efficiency in numerical experiments., Comment: 38 pages, 8 figures

The Bayesian solution to a statistical inverse problem can be summarised by a mode of the posterior distribution, i.e. a MAP estimator. The MAP estimator essentially coincides with the (regularised) variational solution to the inverse problem, seen as minimisation of the Onsager-Machlup functional of the posterior measure. An open problem in the stability analysis of inverse problems is to establish a relationship between the convergence properties of solutions obtained by the variational approach and by the Bayesian approach. To address this problem, we propose a general convergence theory for modes that is based on the $\Gamma$-convergence of Onsager-Machlup functionals, and apply this theory to Bayesian inverse problems with Gaussian and edge-preserving Besov priors. Part II of this paper considers more general prior distributions., Comment: 30 pages

We derive Onsager-Machlup functionals for countable product measures on weighted $\ell^p$ subspaces of the sequence space $\mathbb{R}^{\mathbb{N}}$. Each measure in the product is a shifted and scaled copy of a reference probability measure on $\mathbb{R}$ that admits a sufficiently regular Lebesgue density. We study the equicoercivity and $\Gamma$-convergence of sequences of Onsager-Machlup functionals associated to convergent sequences of measures within this class. We use these results to establish analogous results for probability measures on separable Banach or Hilbert spaces, including Gaussian, Cauchy, and Besov measures with summability parameter $1 \leq p \leq 2$. Together with Part I of this paper, this provides a basis for analysis of the convergence of maximum a posteriori estimators in Bayesian inverse problems and most likely paths in transition path theory., Comment: 32 pages

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 Mat\'{e}rn processes, which may be of independent interest.

Uncertainty quantification plays an important role in problems that involve inferring a parameter of an initial value problem from observations of the solution. Conrad et al.\ (\textit{Stat.\ Comput.}, 2017) proposed randomisation of deterministic time integration methods as a strategy for quantifying uncertainty due to the unknown time discretisation error. We consider this strategy for systems that are described by deterministic, possibly time-dependent operator differential equations defined on a Banach space or a Gelfand triple. Our main results are strong error bounds on the random trajectories measured in Orlicz norms, proven under a weaker assumption on the local truncation error of the underlying deterministic time integration method. Our analysis establishes the theoretical validity of randomised time integration for differential equations in infinite-dimensional settings., Comment: 28 pages

A learning procedure takes as input a dataset and performs inference for the parameters $\theta$ of a model that is assumed to have given rise to the dataset. Here we consider learning procedures whose output is a probability distribution, representing uncertainty about $\theta$ after seeing the dataset. Bayesian inference is a prime example of such a procedure, but one can also construct other learning procedures that return distributional output. This paper studies conditions for a learning procedure to be considered calibrated, in the sense that the true data-generating parameters are plausible as samples from its distributional output. A learning procedure whose inferences and predictions are systematically over- or under-confident will fail to be calibrated. On the other hand, a learning procedure that is calibrated need not be statistically efficient. A hypothesis-testing framework is developed in order to assess, using simulation, whether a learning procedure is calibrated. Several vignettes are presented to illustrate different aspects of the framework.

We demonstrate that the recently developed Optimal Uncertainty Quantification (OUQ) theory, combined with recent software enabling fast global solutions of constrained non-convex optimization problems, provides a methodology for rigorous model certification, validation, and optimal design under uncertainty. In particular, we show the utility of the OUQ approach to understanding the behavior of a system that is governed by a partial differential equation -- Burgers' equation. We solve the problem of predicting shock location when we only know bounds on viscosity and on the initial conditions. Through this example, we demonstrate the potential to apply OUQ to complex physical systems, such as systems governed by coupled partial differential equations. We compare our results to those obtained using a standard Monte Carlo approach, and show that OUQ provides more accurate bounds at a lower computational cost. We discuss briefly about how to extend this approach to more complex systems, and how to integrate our approach into a more ambitious program of optimal experimental design., Comment: Preprint of an article published in the Handbook on Big Data and Machine Learning in the Physical Sciences, Volume 2: Advanced Analysis Solutions for Leading Experimental Techniques (K Kleese-van Dam, K Yager, S Campbell, R Farnsworth, and M van Dam), May 2020, World Scientific Publishing Co. Pte. Ltd

The linear conditional expectation (LCE) provides a best linear (or rather, affine) estimate of the conditional expectation and hence plays an important r\^ole in approximate Bayesian inference, especially the Bayes linear approach. This article establishes the analytical properties of the LCE in an infinite-dimensional Hilbert space context. In addition, working in the space of affine Hilbert--Schmidt operators, we establish a regularisation procedure for this LCE. As an important application, we obtain a simple alternative derivation and intuitive justification of the conditional mean embedding formula, a concept widely used in machine learning to perform the conditioning of random variables by embedding them into reproducing kernel Hilbert spaces., Comment: 32 pages

Motivated by the desire to numerically calculate rigorous upper and lower bounds on deviation probabilities over large classes of probability distributions, we present an adaptive algorithm for the reconstruction of increasing real-valued functions. While this problem is similar to the classical statistical problem of isotonic regression, the optimisation setting alters several characteristics of the problem and opens natural algorithmic possibilities. We present our algorithm, establish sufficient conditions for convergence of the reconstruction to the ground truth, and apply the method to synthetic test cases and a real-world example of uncertainty quantification for aerodynamic design., Comment: 19 pages, 10 figures. This is a preprint version of an article to appear in Algorithms and differs from the publisher's final version in layout and typographical detail

Conditional mean embeddings (CMEs) have proven themselves to be a powerful tool in many machine learning applications. They allow the efficient conditioning of probability distributions within the corresponding reproducing kernel Hilbert spaces (RKHSs) by providing a linear-algebraic relation for the kernel mean embeddings of the respective joint and conditional probability distributions. Both centred and uncentred covariance operators have been used to define CMEs in the existing literature. In this paper, we develop a mathematically rigorous theory for both variants, discuss the merits and problems of each, and significantly weaken the conditions for applicability of CMEs. In the course of this, we demonstrate a beautiful connection to Gaussian conditioning in Hilbert spaces., Comment: 30 pages, 3 figures

In certain applications involving the solution of a Bayesian inverse problem, it may not be possible or desirable to evaluate the full posterior, e.g. due to the high computational cost of doing so. This problem motivates the use of approximate posteriors that arise from approximating the data misfit or forward model. We review some error bounds for random and deterministic approximate posteriors that arise when the approximate data misfits and approximate forward models are random., Comment: 8 pages

We analytically determine Jacobi fields and parallel transports and compute geodesic regression in Kendall's shape space. Using the derived expressions, we can fully leverage the geometry via Riemannian optimization and thereby reduce the computational expense by several orders of magnitude over common, nonlinear constrained approaches. The methodology is demonstrated by performing a longitudinal statistical analysis of epidemiological shape data. As an example application we have chosen 3D shapes of knee bones, reconstructed from image data of the Osteoarthritis Initiative (OAI). Comparing subject groups with incident and developing osteoarthritis versus normal controls, we find clear differences in the temporal development of femur shapes. This paves the way for early prediction of incident knee osteoarthritis, using geometry data alone., Comment: 15 pages, 3 figures

The recent article "A Bayesian conjugate gradient method" by Cockayne, Oates, Ipsen, and Girolami proposes an approximately Bayesian iterative procedure for the solution of a system of linear equations, based on the conjugate gradient method, that gives a sequence of Gaussian/normal estimates for the exact solution. The purpose of the probabilistic enrichment is that the covariance structure is intended to provide a posterior measure of uncertainty or confidence in the solution mean. This note gives some comments on the article, poses some questions, and suggests directions for further research., Comment: 4 pages

This article attempts to place the emergence of probabilistic numerics as a mathematical-statistical research field within its historical context and to explore how its gradual development can be related both to applications and to a modern formal treatment. We highlight in particular the parallel contributions of Sul'din and Larkin in the 1960s and how their pioneering early ideas have reached a degree of maturity in the intervening period, mediated by paradigms such as average-case analysis and information-based complexity. We provide a subjective assessment of the state of research in probabilistic numerics and highlight some difficulties to be addressed by future works., Comment: 23 pages, 2 figures

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., Comment: Prepared for the proceedings of the RICAM workshop on Multivariate Algorithms and Information-Based Complexity, November 2018

A recently-introduced class of probabilistic (uncertainty-aware) solvers for ordinary differential equations (ODEs) applies Gaussian (Kalman) filtering to initial value problems. These methods model the true solution $x$ and its first $q$ derivatives \emph{a priori} as a Gauss--Markov process $\boldsymbol{X}$, which is then iteratively conditioned on information about $\dot{x}$. This article establishes worst-case local convergence rates of order $q+1$ for a wide range of versions of this Gaussian ODE filter, as well as global convergence rates of order $q$ in the case of $q=1$ and an integrated Brownian motion prior, and analyses how inaccurate information on $\dot{x}$ coming from approximate evaluations of $f$ affects these rates. Moreover, we show that, in the globally convergent case, the posterior credible intervals are well calibrated in the sense that they globally contract at the same rate as the truncation error. We illustrate these theoretical results by numerical experiments which might indicate their generalizability to $q \in \{2,3,\dots\}$., Comment: 26 pages, 5 figures

We consider the use of randomised forward models and log-likelihoods within the Bayesian approach to inverse problems. Such random approximations to the exact forward model or log-likelihood arise naturally when a computationally expensive model is approximated using a cheaper stochastic surrogate, as in Gaussian process emulation (kriging), or in the field of probabilistic numerical methods. We show that the Hellinger distance between the exact and approximate Bayesian posteriors is bounded by moments of the difference between the true and approximate log-likelihoods. Example applications of these stability results are given for randomised misfit models in large data applications and the probabilistic solution of ordinary differential equations., Comment: 25 pages

We consider the application of active subspaces to inform a Metropolis-Hastings algorithm, thereby aggressively reducing the computational dimension of the sampling problem. We show that the original formulation, as proposed by Constantine, Kent, and Bui-Thanh (SIAM J. Sci. Comput., 38(5):A2779-A2805, 2016), possesses asymptotic bias. Using pseudo-marginal arguments, we develop an asymptotically unbiased variant. Our algorithm is applied to a synthetic multimodal target distribution as well as a Bayesian formulation of a parameter inference problem for a Lorenz-96 system.

The Bayesian perspective on inverse problems has attracted much mathematical attention in recent years. Particular attention has been paid to Bayesian inverse problems (BIPs) in which the parameter to be inferred lies in an infinite-dimensional space, a typical example being a scalar or tensor field coupled to some observed data via an ODE or PDE. This article gives an introduction to the framework of well-posed BIPs in infinite-dimensional parameter spaces, as advocated by Stuart (Acta Numer. 19:451--559, 2010) and others. This framework has the advantage of ensuring uniformly well-posed inference problems independently of the finite-dimensional discretisation used for numerical solution. Recently, this framework has been extended to the case of a heavy-tailed prior measure in the family of stable distributions, such as an infinite-dimensional Cauchy distribution, for which polynomial moments are infinite or undefined. It is shown that analogues of the Karhunen--Lo\`eve expansion for square-integrable random variables can be used to sample such measures on quasi-Banach spaces. Furthermore, under weaker regularity assumptions than those used to date, the Bayesian posterior measure is shown to depend Lipschitz continuously in the Hellinger and total variation metrics upon perturbations of the misfit function and observed data., Comment: To appear in the proceedings of the 88th Annual Meeting of the International Association of Applied Mathematics and Mechanics (GAMM), Weimar 2017. This preprint differs from the final published version in pagination and typographical detail

A strong mode of a probability measure on a normed space $X$ can be defined as a point $u$ such that the mass of the ball centred at $u$ uniformly dominates the mass of all other balls in the small-radius limit. Helin and Burger weakened this definition by considering only pairwise comparisons with balls whose centres differ by vectors in a dense, proper linear subspace $E$ of $X$, and posed the question of when these two types of modes coincide. We show that, in a more general setting of metrisable vector spaces equipped with measures that are finite on bounded sets, the density of $E$ and a uniformity condition suffice for the equivalence of these two types of modes. We accomplish this by introducing a new, intermediate type of mode. We also show that these modes can be inequivalent if the uniformity condition fails. Our results shed light on the relationships between among various notions of maximum a posteriori estimator in non-parametric Bayesian inference., Comment: 22 pages, 3 figures

Dense kernel matrices $\Theta \in \mathbb{R}^{N \times N}$ obtained from point evaluations of a covariance function $G$ at locations $\{ x_{i} \}_{1 \leq i \leq N} \subset \mathbb{R}^{d}$ arise in statistics, machine learning, and numerical analysis. For covariance functions that are Green's functions of elliptic boundary value problems and homogeneously-distributed sampling points, we show how to identify a subset $S \subset \{ 1 , \dots , N \}^2$, with $\# S = O ( N \log (N) \log^{d} ( N /\epsilon ) )$, such that the zero fill-in incomplete Cholesky factorisation of the sparse matrix $\Theta_{ij} 1_{( i, j ) \in S}$ is an $\epsilon$-approximation of $\Theta$. This factorisation can provably be obtained in complexity $O ( N \log( N ) \log^{d}( N /\epsilon) )$ in space and $O ( N \log^{2}( N ) \log^{2d}( N /\epsilon) )$ in time, improving upon the state of the art for general elliptic operators; we further present numerical evidence that $d$ can be taken to be the intrinsic dimension of the data set rather than that of the ambient space. The algorithm only needs to know the spatial configuration of the $x_{i}$ and does not require an analytic representation of $G$. Furthermore, this factorization straightforwardly provides an approximate sparse PCA with optimal rate of convergence in the operator norm. Hence, by using only subsampling and the incomplete Cholesky factorization, we obtain, at nearly linear complexity, the compression, inversion and approximate PCA of a large class of covariance matrices. By inverting the order of the Cholesky factorization we also obtain a solver for elliptic PDE with complexity $O ( N \log^{d}( N /\epsilon) )$ in space and $O ( N \log^{2d}( N /\epsilon) )$ in time, improving upon the state of the art for general elliptic operators., Comment: 52 pages. A high level summary of this work can be found under https://f-t-s.github.io/projects/cholesky/

Probabilistic integration of a continuous dynamical system is a way of systematically introducing model error, at scales no larger than errors introduced by standard numerical discretisation, in order to enable thorough exploration of possible responses of the system to inputs. It is thus a potentially useful approach in a number of applications such as forward uncertainty quantification, inverse problems, and data assimilation. We extend the convergence analysis of probabilistic integrators for deterministic ordinary differential equations, as proposed by Conrad et al.\ (\textit{Stat.\ Comput.}, 2017), to establish mean-square convergence in the uniform norm on discrete- or continuous-time solutions under relaxed regularity assumptions on the driving vector fields and their induced flows. Specifically, we show that randomised high-order integrators for globally Lipschitz flows and randomised Euler integrators for dissipative vector fields with polynomially-bounded local Lipschitz constants all have the same mean-square convergence rate as their deterministic counterparts, provided that the variance of the integration noise is not of higher order than the corresponding deterministic integrator. These and similar results are proven for probabilistic integrators where the random perturbations may be state-dependent, non-Gaussian, or non-centred random variables., Comment: 25 pages

Consider an infinite sequence $(U_n)_{n\in\mathbb{N}}$ of independent Cauchy random variables, defined by a sequence $(\delta_n)_{n\in\mathbb{N}}$ of location parameters and a sequence $(\gamma_n)_{n\in\mathbb{N}}$ of scale parameters. Let $(W_n)_{n\in\mathbb{N}}$ be another infinite sequence of independent Cauchy random variables defined by the same sequence of location parameters and the sequence $(\sigma_n\gamma_n)_{n\in\mathbb{N}}$ of scale parameters, with $\sigma_n\neq 0$ for all $n\in\mathbb{N}$. Using a result of Kakutani on equivalence of countably infinite product measures, we show that the laws of $(U_n)_{n\in\mathbb{N}}$ and $(W_n)_{n\in\mathbb{N}}$ are equivalent if and only if the sequence $(\vert \sigma_n\vert-1)_{n\in\mathbb{N}}$ is square-summable., Comment: 5 pages, supersedes arXiv:1608.03784 "Cameron-Martin theorems for sequences of symmetric Cauchy-distributed random variables"

Given a sequence of Cauchy-distributed random variables defined by a sequence of location parameters and a sequence of scale parameters, we consider another sequence of random variables that is obtained by perturbing the location or scale parameter sequences. Using a result of Kakutani on equivalence of infinite product measures, we provide sufficient conditions for the equivalence of laws of the two sequences., Comment: This paper has been withdrawn by the author because it is superseded by the article "Quasi-invariance of countable products of Cauchy measures under translations and non-unitary dilations" (arXiv:1611.10289)

This article extends the framework of Bayesian inverse problems in infinite-dimensional parameter spaces, as advocated by Stuart (Acta Numer. 19:451--559, 2010) and others, to the case of a heavy-tailed prior measure in the family of stable distributions, such as an infinite-dimensional Cauchy distribution, for which polynomial moments are infinite or undefined. It is shown that analogues of the Karhunen--Lo\`eve expansion for square-integrable random variables can be used to sample such measures on quasi-Banach spaces. Furthermore, under weaker regularity assumptions than those used to date, the Bayesian posterior measure is shown to depend Lipschitz continuously in the Hellinger metric upon perturbations of the misfit function and observed data., Comment: To appear in Inverse Problems and Imaging. This preprint differs from the final published version in layout and typographical details

We propose a composite layered structure for tunable, low-loss plasmon resonances, which con- sists of a noble-metal thin film coated in graphene and supported on a hexagonal boron nitride (hBN) substrate. We calculate electron energy loss spectra (EELS) for these structures, and nu- merically demonstrate that bulk plasmon losses in noble-metal films can be significantly reduced, and surface coupling enhanced, through the addition of a graphene coating and the wide-bandgap hBN substrate. Silver films with a trilayer graphene coating and hBN substrate demonstrated sur- face plasmon-dominant spectral profiles for metallic layers as thick as 34 nm. A continued-fraction expression for the effective dielectric function, based on a specular reflection model which includes boundary interactions, is used to systematically demonstrate plasmon peak tunability for a variety of configurations. Variations include substrate, plasmonic metal, and individual layer thickness for each material. Mesoscale calculation of EELS is performed with individual layer dielectric functions as input to the effective dielectric function calculation, from which the loss spectra are directly determined., Comment: 10 pages, 8 figures

We consider the effective behaviour of a rate-independent process when it is placed in contact with a heat bath. The method used to "thermalize" the process is an interior-point entropic regularization of the Moreau--Yosida incremental formulation of the unperturbed process. It is shown that the heat bath destroys the rate independence in a controlled and deterministic way, and that the effective dynamics are those of a non-linear gradient descent in the original energetic potential with respect to a different and non-trivial effective dissipation potential., Comment: 19 pages, 3 figures

We consider the problem of providing optimal uncertainty quantification (UQ) --- and hence rigorous certification --- for partially-observed functions. We present a UQ framework within which the observations may be small or large in number, and need not carry information about the probability distribution of the system in operation. The UQ objectives are posed as optimization problems, the solutions of which are optimal bounds on the quantities of interest; we consider two typical settings, namely parameter sensitivities (McDiarmid diameters) and output deviation (or failure) probabilities. The solutions of these optimization problems depend non-trivially (even non-monotonically and discontinuously) upon the specified legacy data. Furthermore, the extreme values are often determined by only a few members of the data set; in our principal physically-motivated example, the bounds are determined by just 2 out of 32 data points, and the remainder carry no information and could be neglected without changing the final answer. We propose an analogue of the simplex algorithm from linear programming that uses these observations to offer efficient and rigorous UQ for high-dimensional systems with high-cardinality legacy data. These findings suggest natural methods for selecting optimal (maximally informative) next experiments., Comment: 38 pages

We have recently proposed a rigorous framework for Uncertainty Quantification (UQ) in which UQ objectives and assumption/information set are brought into the forefront, providing a framework for the communication and comparison of UQ results. In particular, this framework does not implicitly impose inappropriate assumptions nor does it repudiate relevant information. This framework, which we call Optimal Uncertainty Quantification (OUQ), is based on the observation that given a set of assumptions and information, there exist bounds on uncertainties obtained as values of optimization problems and that these bounds are optimal. It provides a uniform environment for the optimal solution of the problems of validation, certification, experimental design, reduced order modeling, prediction, extrapolation, all under aleatoric and epistemic uncertainties. OUQ optimization problems are extremely large, and even though under general conditions they have finite-dimensional reductions, they must often be solved numerically. This general algorithmic framework for OUQ has been implemented in the mystic optimization framework. We describe this implementation, and demonstrate its use in the context of the Caltech surrogate model for hypervelocity impact.