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Efficient simulation of stochastic partial differential equations (SPDE) on general domains requires noise discretization. This paper employs piecewise linear interpolation of noise in a fully discrete finite element approximation of a semilinear stochastic reaction-advection-diffusion equation on a convex polyhedral domain. The Gaussian noise is white in time, spatially correlated, and modeled as a standard cylindrical Wiener process on a reproducing kernel Hilbert space. This paper provides the first rigorous analysis of the resulting noise discretization error for a general spatial covariance kernel. The kernel is assumed to be defined on a larger regular domain, allowing for sampling by the circulant embedding method. The error bound under mild kernel assumptions requires non-trivial techniques like Hilbert--Schmidt bounds on products of finite element interpolants, entropy numbers of fractional Sobolev space embeddings and an error bound for interpolants in fractional Sobolev norms. Examples with kernels encountered in applications are illustrated in numerical simulations using the FEniCS finite element software. Key findings include: noise interpolation does not introduce additional errors for Mat\'ern kernels in $d\ge2$; there exist kernels that yield dominant interpolation errors; and generating noise on a coarser mesh does not always compromise accuracy.

The efficient representation of random fields on geometrically complex domains is crucial for Bayesian modelling in engineering and machine learning. Today's prevalent random field representations are restricted to unbounded domains or are too restrictive in terms of possible field properties. As a result, new techniques leveraging the historically established link between stochastic PDEs (SPDEs) and random fields are especially appealing for engineering applications with complex geometries which already have a finite element discretisation for solving the physical conservation equations. Unlike the dense covariance matrix of a random field, its inverse, the precision matrix, is usually sparse and equal to the stiffness matrix of a Helmholtz-like SPDE. In this paper, we use the SPDE representation to develop a scalable framework for large-scale statistical finite element analysis (statFEM) and Gaussian process (GP) regression on geometrically complex domains. We use the SPDE formulation to obtain the relevant prior probability densities with a sparse precision matrix. The properties of the priors are governed by the parameters and possibly fractional order of the Helmholtz-like SPDE so that we can model on bounded domains and manifolds anisotropic, non-homogeneous random fields with arbitrary smoothness. We use for assembling the sparse precision matrix the same finite element mesh used for solving the physical conservation equations. The observation models for statFEM and GP regression are such that the posterior probability densities are Gaussians with a closed-form mean and precision. The expressions for the mean vector and the precision matrix can be evaluated using only sparse matrix operations. We demonstrate the versatility of the proposed framework and its convergence properties with one and two-dimensional Poisson and thin-shell examples.

Despite their successful application to a variety of tasks, neural networks remain limited, like other machine learning methods, by their sensitivity to shifts in the data: their performance can be severely impacted by differences in distribution between the data on which they were trained and that on which they are deployed. In this article, we propose a new family of representations, called MAGDiff, that we extract from any given neural network classifier and that allows for efficient covariate data shift detection without the need to train a new model dedicated to this task. These representations are computed by comparing the activation graphs of the neural network for samples belonging to the training distribution and to the target distribution, and yield powerful data- and task-adapted statistics for the two-sample tests commonly used for data set shift detection. We demonstrate this empirically by measuring the statistical powers of two-sample Kolmogorov-Smirnov (KS) tests on several different data sets and shift types, and showing that our novel representations induce significant improvements over a state-of-the-art baseline relying on the network output.

We developed a new method PROTES for black-box optimization, which is based on the probabilistic sampling from a probability density function given in the low-parametric tensor train format. We tested it on complex multidimensional arrays and discretized multivariable functions taken, among others, from real-world applications, including unconstrained binary optimization and optimal control problems, for which the possible number of elements is up to $2^{100}$. In numerical experiments, both on analytic model functions and on complex problems, PROTES outperforms existing popular discrete optimization methods (Particle Swarm Optimization, Covariance Matrix Adaptation, Differential Evolution, and others).

This paper aims at obtaining, by means of integral transforms, analytical approximations in short times of solutions to boundary value problems for the one-dimensional reaction-diffusion equation with constant coefficients. The general form of the equation is considered on a bounded generic interval and the three classical types of boundary conditions, i.e., Dirichlet as well as Neumann and mixed boundary conditions are considered in a unified way. The Fourier and Laplace integral transforms are successively applied and an exact solution is obtained in the Laplace domain. This operational solution is proven to be the accurate Laplace transform of the infinite series obtained by the Fourier decomposition method and presented in the literature as solutions to this type of problem. On the basis of this unified operational solution, four cases are distinguished where innovative formulas expressing consistent analytical approximations in short time limits are derived with respect to the behavior of the solution at the boundaries. Compared to the infinite series solutions, the analytical approximations may open new perspectives and applications, among which can be noted the improvement of numerical efficiency in simulations of one-dimensional moving boundary problems, such as in Stefan models.

PDE solutions are numerically represented by basis functions. Classical methods employ pre-defined bases that encode minimum desired PDE properties, which naturally cause redundant computations. What are the best bases to numerically represent PDE solutions? From the analytical perspective, the Kolmogorov $n$-width is a popular criterion for selecting representative basis functions. From the Bayesian computation perspective, the concept of optimality selects the modes that, when known, minimize the variance of the conditional distribution of the rest of the solution. We show that these two definitions of optimality are equivalent. Numerically, both criteria reduce to solving a Singular Value Decomposition (SVD), a procedure that can be made numerically efficient through randomized sampling. We demonstrate computationally the effectiveness of the basis functions so obtained on several linear and nonlinear problems. In all cases, the optimal accuracy is achieved with a small set of basis functions.

This paper studies the open problem of conformalized entry prediction in a row/column-exchangeable matrix. The matrix setting presents novel and unique challenges, but there exists little work on this interesting topic. We meticulously define the problem, differentiate it from closely related problems, and rigorously delineate the boundary between achievable and impossible goals. We then propose two practical algorithms. The first method provides a fast emulation of the full conformal prediction, while the second method leverages the technique of algorithmic stability for acceleration. Both methods are computationally efficient and can effectively safeguard coverage validity in presence of arbitrary missing pattern. Further, we quantify the impact of missingness on prediction accuracy and establish fundamental limit results. Empirical evidence from synthetic and real-world data sets corroborates the superior performance of our proposed methods.

Likelihood profiling is an efficient and powerful frequentist approach for parameter estimation, uncertainty quantification and practical identifiablity analysis. Unfortunately, these methods cannot be easily applied for stochastic models without a tractable likelihood function. Such models are typical in many fields of science, rendering these classical approaches impractical in these settings. To address this limitation, we develop a new approach to generalising the methods of likelihood profiling for situations when the likelihood cannot be evaluated but stochastic simulations of the assumed data generating process are possible. Our approach is based upon recasting developments from generalised Bayesian inference into a frequentist setting. We derive a method for constructing generalised likelihood profiles and calibrating these profiles to achieve desired frequentist coverage for a given coverage level. We demonstrate the performance of our method on realistic examples from the literature and highlight the capability of our approach for the purpose of practical identifability analysis for models with intractable likelihoods.

Evidence Networks can enable Bayesian model comparison when state-of-the-art methods (e.g. nested sampling) fail and even when likelihoods or priors are intractable or unknown. Bayesian model comparison, i.e. the computation of Bayes factors or evidence ratios, can be cast as an optimization problem. Though the Bayesian interpretation of optimal classification is well-known, here we change perspective and present classes of loss functions that result in fast, amortized neural estimators that directly estimate convenient functions of the Bayes factor. This mitigates numerical inaccuracies associated with estimating individual model probabilities. We introduce the leaky parity-odd power (l-POP) transform, leading to the novel ``l-POP-Exponential'' loss function. We explore neural density estimation for data probability in different models, showing it to be less accurate and scalable than Evidence Networks. Multiple real-world and synthetic examples illustrate that Evidence Networks are explicitly independent of dimensionality of the parameter space and scale mildly with the complexity of the posterior probability density function. This simple yet powerful approach has broad implications for model inference tasks. As an application of Evidence Networks to real-world data we compute the Bayes factor for two models with gravitational lensing data of the Dark Energy Survey. We briefly discuss applications of our methods to other, related problems of model comparison and evaluation in implicit inference settings.

Promoting behavioural diversity is critical for solving games with non-transitive dynamics where strategic cycles exist, and there is no consistent winner (e.g., Rock-Paper-Scissors). Yet, there is a lack of rigorous treatment for defining diversity and constructing diversity-aware learning dynamics. In this work, we offer a geometric interpretation of behavioural diversity in games and introduce a novel diversity metric based on \emph{determinantal point processes} (DPP). By incorporating the diversity metric into best-response dynamics, we develop \emph{diverse fictitious play} and \emph{diverse policy-space response oracle} for solving normal-form games and open-ended games. We prove the uniqueness of the diverse best response and the convergence of our algorithms on two-player games. Importantly, we show that maximising the DPP-based diversity metric guarantees to enlarge the \emph{gamescape} -- convex polytopes spanned by agents' mixtures of strategies. To validate our diversity-aware solvers, we test on tens of games that show strong non-transitivity. Results suggest that our methods achieve much lower exploitability than state-of-the-art solvers by finding effective and diverse strategies.