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Asynchronous Bayesian optimization is a recently implemented technique that allows for parallel operation of experimental systems and disjointed workflows. Contrasting with serial Bayesian optimization which individually selects experiments one at a time after conducting a measurement for each experiment, asynchronous policies sequentially assign multiple experiments before measurements can be taken and evaluate new measurements continuously as they are made available. This technique allows for faster data generation and therefore faster optimization of an experimental space. This work extends the capabilities of asynchronous optimization methods beyond prior studies by evaluating four additional policies that incorporate pessimistic predictions in the training data set. Combined with a conventional greedy policy, the five total policies were evaluated in a simulated environment and benchmarked with serial sampling. Under some conditions and parameter space dimensionalities, the pessimistic asynchronous policy reached optimum experimental conditions in significantly fewer experiments than equivalent serial policies and proved to be less susceptible to convergence onto local optima at higher dimensions. Without accounting for the faster sampling rate, the pessimistic asynchronous algorithm presented in this work could result in more efficient algorithm driven optimization of high-cost experimental spaces. Accounting for sampling rate, the presented asynchronous algorithm could allow for faster optimization in experimental spaces where multiple experiments can be run before results are collected.

Stress and material deformation field predictions are among the most important tasks in computational mechanics. These predictions are typically made by solving the governing equations of continuum mechanics using finite element analysis, which can become computationally prohibitive considering complex microstructures and material behaviors. Machine learning (ML) methods offer potentially cost effective surrogates for these applications. However, existing ML surrogates are either limited to low-dimensional problems and/or do not provide uncertainty estimates in the predictions. This work proposes an ML surrogate framework for stress field prediction and uncertainty quantification for diverse materials microstructures. A modified Bayesian U-net architecture is employed to provide a data-driven image-to-image mapping from initial microstructure to stress field with prediction (epistemic) uncertainty estimates. The Bayesian posterior distributions for the U-net parameters are estimated using three state-of-the-art inference algorithms: the posterior sampling-based Hamiltonian Monte Carlo method and two variational approaches, the Monte-Carlo Dropout method and the Bayes by Backprop algorithm. A systematic comparison of the predictive accuracy and uncertainty estimates for these methods is performed for a fiber reinforced composite material and polycrystalline microstructure application. It is shown that the proposed methods yield predictions of high accuracy compared to the FEA solution, while uncertainty estimates depend on the inference approach. Generally, the Hamiltonian Monte Carlo and Bayes by Backprop methods provide consistent uncertainty estimates. Uncertainty estimates from Monte Carlo Dropout, on the other hand, are more difficult to interpret and depend strongly on the method's design.

This work concerns the analysis of the discontinuous Galerkin spectral element method (DGSEM) with implicit time stepping for the numerical approximation of nonlinear scalar conservation laws in multiple space dimensions. We consider either the DGSEM with a backward Euler time stepping, or a space-time DGSEM discretization to remove the restriction on the time step. We design graph viscosities in space, and in time for the space-time DGSEM, to make the schemes maximum principle preserving and entropy stable for every admissible convex entropy. We also establish well-posedness of the discrete problems by showing existence and uniqueness of the solutions to the nonlinear implicit algebraic relations that need to be solved at each time step. Numerical experiments in one space dimension are presented to illustrate the properties of these schemes.

The problem of computing posterior functionals in general high-dimensional statistical models with possibly non-log-concave likelihood functions is considered. Based on the proof strategy of [49], but using only local likelihood conditions and without relying on M-estimation theory, nonasymptotic statistical and computational guarantees are provided for a gradient based MCMC algorithm. Given a suitable initialiser, these guarantees scale polynomially in key algorithmic quantities. The abstract results are applied to several concrete statistical models, including density estimation, nonparametric regression with generalised linear models and a canonical statistical non-linear inverse problem from PDEs.

We consider weak convergence of one-step schemes for solving stochastic differential equations (SDEs) with one-sided Lipschitz conditions. It is known that the super-linear coefficients may lead to a blowup of moments of solutions and their numerical solutions. When solutions to SDEs have all finite moments, weak convergence of numerical schemes has been investigated in [Wang et al (2023), Weak error analysis for strong approximation schemes of SDEs with super-linear coefficients, IMA Journal numerical analysis]. Some modified Euler schemes have been analyzed for weak convergence. In this work, we present a family of explicit schemes of first and second-order weak convergence based on classical schemes for SDEs. We explore the effects of limited moments on these schemes. We provide a systematic but simple way to establish weak convergence orders for schemes based on approximations/modifications of drift and diffusion coefficients. We present several numerical examples of these schemes and show their weak convergence orders.

Learning unknown stochastic differential equations (SDEs) from observed data is a significant and challenging task with applications in various fields. Current approaches often use neural networks to represent drift and diffusion functions, and construct likelihood-based loss by approximating the transition density to train these networks. However, these methods often rely on one-step stochastic numerical schemes, necessitating data with sufficiently high time resolution. In this paper, we introduce novel approximations to the transition density of the parameterized SDE: a Gaussian density approximation inspired by the random perturbation theory of dynamical systems, and its extension, the dynamical Gaussian mixture approximation (DynGMA). Benefiting from the robust density approximation, our method exhibits superior accuracy compared to baseline methods in learning the fully unknown drift and diffusion functions and computing the invariant distribution from trajectory data. And it is capable of handling trajectory data with low time resolution and variable, even uncontrollable, time step sizes, such as data generated from Gillespie's stochastic simulations. We then conduct several experiments across various scenarios to verify the advantages and robustness of the proposed method.

We present a method for computing nearly singular integrals that occur when single or double layer surface integrals, for harmonic potentials or Stokes flow, are evaluated at points nearby. Such values could be needed in solving an integral equation when one surface is close to another or to obtain values at grid points. We replace the singular kernel with a regularized version having a length parameter $\delta$ in order to control discretization error. Analysis near the singularity leads to an expression for the error due to regularization which has terms with unknown coefficients multiplying known quantities. By computing the integral with three choices of $\delta$ we can solve for an extrapolated value that has regularization error reduced to $O(\delta^5)$, uniformly for target points on or near the surface. In examples with $\delta/h$ constant and moderate resolution we observe total error about $O(h^5)$ close to the surface. For convergence as $h \to 0$ we can choose $\delta$ proportional to $h^q$ with $q < 1$ to ensure the discretization error is dominated by the regularization error. With $q = 4/5$ we find errors about $O(h^4)$. For harmonic potentials we extend the approach to a version with $O(\delta^7)$ regularization; it typically has smaller errors but the order of accuracy is less predictable.

Making inference with spatial extremal dependence models can be computationally burdensome since they involve intractable and/or censored likelihoods. Building on recent advances in likelihood-free inference with neural Bayes estimators, that is, neural networks that approximate Bayes estimators, we develop highly efficient estimators for censored peaks-over-threshold models that {use data augmentation techniques} to encode censoring information in the neural network {input}. Our new method provides a paradigm shift that challenges traditional censored likelihood-based inference methods for spatial extremal dependence models. Our simulation studies highlight significant gains in both computational and statistical efficiency, relative to competing likelihood-based approaches, when applying our novel estimators to make inference with popular extremal dependence models, such as max-stable, $r$-Pareto, and random scale mixture process models. We also illustrate that it is possible to train a single neural Bayes estimator for a general censoring level, precluding the need to retrain the network when the censoring level is changed. We illustrate the efficacy of our estimators by making fast inference on hundreds-of-thousands of high-dimensional spatial extremal dependence models to assess extreme particulate matter 2.5 microns or less in diameter (${\rm PM}_{2.5}$) concentration over the whole of Saudi Arabia.

PEPit is a Python package aiming at simplifying the access to worst-case analyses of a large family of first-order optimization methods possibly involving gradient, projection, proximal, or linear optimization oracles, along with their approximate, or Bregman variants. In short, PEPit is a package enabling computer-assisted worst-case analyses of first-order optimization methods. The key underlying idea is to cast the problem of performing a worst-case analysis, often referred to as a performance estimation problem (PEP), as a semidefinite program (SDP) which can be solved numerically. To do that, the package users are only required to write first-order methods nearly as they would have implemented them. The package then takes care of the SDP modeling parts, and the worst-case analysis is performed numerically via a standard solver.

This paper studies the convergence of a spatial semidiscretization of a three-dimensional stochastic Allen-Cahn equation with multiplicative noise. For non-smooth initial data, the regularity of the mild solution is investigated, and an error estimate is derived within the spatial (L^2)-norm setting. In the case of smooth initial data, two error estimates are established within the framework of general spatial (L^q)-norms.