We address the computational efficiency of finding the A-optimal Bayesian experimental design, where the observation map is based on partial differential equations and thus computationally expensive to evaluate. A-optimality is a widely used and easily interpreted criterion, that seeks the optimal experimental design by minimizing the expected conditional variance. Our study presents a novel likelihood-free approach to the A-optimal experimental design that does not require sampling or integration over the Bayesian posterior distribution. In our proposed approach, we estimate the expected conditional variance via the variance of the conditional expectation and approximate the conditional expectation using its orthogonal projection property. We derive an asymptotic error estimate for the proposed estimator of the expected conditional variance and verify it with numerical experiments. Furthermore, we extend our approach to the case where the domain of the experimental design parameters is continuous. Specifically, we propose a nonlocal approximation of the conditional expectation using an artificial neural network and apply transfer learning and data augmentation to reduce the number of evaluations of the measurement model. Through numerical experiments, we demonstrate that our method greatly reduces the number of measurement model evaluations compared with widely used importance sampling-based approaches. Code is available at https://github.com/vinh-tr-hoang/DOEviaPACE.

This article aims at discovering the unknown variables in the system through data analysis. The main idea is to use the time of data collection as a surrogate variable and try to identify the unknown variables by modeling gradual and sudden changes in the data. We use Gaussian process modeling and a sparse representation of the sudden changes to efficiently estimate the large number of parameters in the proposed statistical model. The method is tested on a realistic dataset generated using a one-dimensional implementation of a Magnetized Liner Inertial Fusion (MagLIF) simulation model, and encouraging results are obtained.

In this paper we investigate the Bayesian approach to inverse Robin problems. These are problems for certain elliptic boundary value problems of determining a Robin coefficient on a hidden part of the boundary from Cauchy data on the observable part. Such a nonlinear inverse problem arises naturally in the initialisation of large-scale ice sheet models that are crucial in climate and sea-level predictions. We motivate the Bayesian approach for a prototypical Robin inverse problem by showing that the posterior mean converges in probability to the datagenerating ground truth as the number of observations increase. Related to the stability theory for inverse Robin problems, we establish a logarithmic convergence rate for Sobolev-regular Robin coefficients, whereas for analytic coefficients we can attain an algebraic rate. The use of rescaled analytic Gaussian priors in posterior consistency for nonlinear inverse problems is new and may be of separate interest in other inverse problems. Our numerical results illustrate the convergence property in two observation settings.

We provide a collection of results on covariance expressions between Monte Carlo based multioutput mean, variance, and Sobol main effect variance estimators from an ensemble of models. These covariances can be used within multi-fidelity uncertainty quantification strategies that seek to reduce the estimator variance of high-fidelity Monte Carlo estimators with an ensemble of low-fidelity models. Such covariance expressions are required within approaches like the approximate control variate and multi-level best linear unbiased estimator. While the literature provides these expressions for some single-output cases such as mean and variance, our results are relevant to both multiple function outputs and multiple statistics across any sampling strategy. Following the description of these results, we use them within an approximate control variate scheme to show that leveraging multiple outputs can dramatically reduce estimator variance compared to single-output approaches. Synthetic examples are used to highlight the effects of optimal sample allocation and pilot sample estimation. A flight-trajectory simulation of entry, descent, and landing is used to demonstrate multi-output estimation in practical applications.

We present a novel variant of the multi-level Monte Carlo method that effectively utilizes a reserved computational budget on a high-performance computing system to minimize the mean squared error. Our approach combines concepts of the continuation multi-level Monte Carlo method with dynamic programming techniques following Bellman's optimality principle, and a new parallelization strategy based on a single distributed data structure. Additionally, we establish a theoretical bound on the error reduction on a parallel computing cluster and provide empirical evidence that the proposed method adheres to this bound. We implement, test, and benchmark the approach on computationally demanding problems, focusing on its application to acoustic wave propagation in high-dimensional random media.

A Gaussian process (GP)-based methodology is proposed to emulate complex dynamical computer models (or simulators). The method relies on emulating the numerical flow map of the system over an initial (short) time step, where the flow map is a function that describes the evolution of the system from an initial condition to a subsequent value at the next time step. This yields a probabilistic distribution over the entire flow map function, with each draw offering an approximation to the flow map. The model output times series is then predicted (under the Markov assumption) by drawing a sample from the emulated flow map (i.e., its posterior distribution) and using it to iterate from the initial condition ahead in time. Repeating this procedure with multiple such draws creates a distribution over the time series. The mean and variance of this distribution at a specific time point serve as the model output prediction and the associated uncertainty, respectively. However, drawing a GP posterior sample that represents the underlying function across its entire domain is computationally infeasible, given the infinite-dimensional nature of this object. To overcome this limitation, one can generate such a sample in an approximate manner using random Fourier features (RFF). RFF is an efficient technique for approximating the kernel and generating GP samples, offering both computational efficiency and theoretical guarantees. The proposed method is applied to emulate several dynamic nonlinear simulators including the well-known Lorenz and van der Pol models. The results suggest that our approach has a promising predictive performance and the associated uncertainty can capture the dynamics of the system appropriately.

In an era where scientific experiments can be very costly, multi-fidelity emulators provide a useful tool for cost-efficient predictive scientific computing. For scientific applications, the experimenter is often limited by a tight computational budget, and thus wishes to (i) maximize predictive power of the multi-fidelity emulator via a careful design of experiments, and (ii) ensure this model achieves a desired error tolerance with some notion of confidence. Existing design methods, however, do not jointly tackle objectives (i) and (ii). We propose a novel stacking design approach that addresses both goals. A multi-level reproducing kernel Hilbert space (RKHS) interpolator is first introduced to build the emulator, under which our stacking design provides a sequential approach for designing multi-fidelity runs such that a desired prediction error of ϵ > 0 is met under regularity assumptions. We then prove a novel cost complexity theorem that, under this multi-level interpolator, establishes a bound on the computation cost (for training data simulation) needed to achieve a prediction bound of ϵ. This result provides novel insights on conditions under which the proposed multi-fidelity approach improves upon a conventional RKHS interpolator which relies on a single fidelity level. Finally, we demonstrate the effectiveness of stacking designs in a suite of simulation experiments and an application to finite element analysis.