The Eigenvector Method for Umbrella Sampling (EMUS) [46] belongs to a popular class of methods in statistical mechanics which adapt the principle of stratified survey sampling to the computation of free energies. We develop a detailed theoretical analysis of EMUS. Based on this analysis, we show that EMUS is an efficient general method for computing averages over arbitrary target distributions. In particular, we show that EMUS can be dramatically more efficient than direct MCMC when the target distribution is multimodal or when the goal is to compute tail probabilities. To illustrate these theoretical results, we present a tutorial application of the method to a problem from Bayesian statistics.

Feedback particle filter (FPF) is a numerical algorithm to approximate the solution of the nonlinear filtering problem in continuous-time settings. In any numerical implementation of the FPF algorithm, the main challenge is to numerically approximate the so-called gain function. A numerical algorithm for gain function approximation is the subject of this paper. The exact gain function is the solution of a Poisson equation involving a probability-weighted Laplacian $\Delta_\rho$. The numerical problem is to approximate this solution using only finitely many particles sampled from the probability distribution $\rho$. A diffusion map-based algorithm was proposed by the authors in prior works [A. Taghvaei and P. G. Mehta, Gain function approximation in the feedback particle filter, in 2016 IEEE 55th Conference on Decision and Control (CDC), IEEE, 2016, pp. 5446--5452], [A. Taghvaei, P. G. Mehta, and S. P. Meyn, Error estimates for the kernel gain function approximation in the feedback particle filter, in American Control Conference (ACC), IEEE, 2017, pp. 4576--4582] to solve this problem. The algorithm is named as such because it involves, as an intermediate step, a diffusion map approximation of the exact semigroup $e^{\Delta_\rho}$. The original contribution of this paper is to carry out a rigorous error analysis of the diffusion map-based algorithm. The error is shown to include two components: bias and variance. The bias results from the diffusion map approximation of the exact semigroup. The variance arises because of finite sample size. Scalings and upper bounds are derived for bias and variance. These bounds are then illustrated with numerical experiments that serve to emphasize the effects of problem dimension and sample size. The proposed algorithm is applied to two filtering examples and comparisons provided with the sequential importance resampling (SIR) particle filter.

Design of systems based on computer simulations is prevalent. An important idea to improve design quality, called robust parameter design (RPD), is to optimize control factors based on the expectation of a loss function so that the design is robust to noise factor variations. When computer simulations are time consuming, optimizing the simulator based on a Gaussian process (GP) emulator for the response is a computationally efficient approach. For this purpose, acquisition functions (AFs) are used to sequentially determine the next design point so that the GP emulator can more accurately locate the optimal setting. Despite this, few articles consider AFs for positive definite quadratic forms such as the expected quadratic loss (EQL) function, which is the standard expected loss function for RPD with nominally-the-best responses. This paper proposes new AFs for optimizing the EQL, analyzes their convergence, and develops quick and accurate methods based on the characteristic function of the EQL to compute them. We apply the AFs to RPD problems with internal noise factors based on a GP model and an initial design tailored for such problems. Numerical results indicate that all four AFs considered have similar performance, and they outperform an optimization approach based on modeling the quadratic loss as a GP and maximin Latin hypercube designs. MATLAB codes for reproducing reported results are given in the online supplement.

A standard objective in computer experiments is to approximate the behavior of an unknown function on a compact domain from a few evaluations inside the domain. When little is known about the function, space-filling design is advisable: typically, points of evaluation spread out across the available space are obtained by minimizing a geometrical (for instance, covering radius) or a discrepancy criterion measuring distance to uniformity. The paper investigates connections between design for integration (quadrature design), construction of the (continuous) BLUE for the location model, space-filling design, and minimization of energy (kernel discrepancy) for signed measures. Integrally strictly positive definite kernels define strictly convex energy functionals, with an equivalence between the notions of potential and directional derivative, showing the strong relation between discrepancy minimization and more traditional design of optimal experiments. In particular, kernel herding algorithms, which are special instances of vertex-direction methods used in optimal design, can be applied to the construction of point sequences with suitable space-filling properties.

A spline chaos expansion, referred to as SCE, is introduced for uncertainty quantification analysis. The expansion provides a means for representing an output random variable of interest with respe...

In this paper, we propose a filter-based stabilization of reduced order models (ROMs) for uncertainty quantification (UQ) of the time-dependent Navier--Stokes equations in convection-dominated regimes. Here we propose a novel high-order ROM differential filter and use it in conjunction with an evolve-filter-relax (EFR) algorithm to attenuate the numerical oscillations of standard ROMs. We also examine how stochastic collocation methods can be combined with the EFR algorithm for efficient UQ of fluid flows. We test the new framework in the numerical simulation of a two-dimensional flow past a circular cylinder with a random viscosity that yields a random Reynolds number with mean Re = 100.

In uncertainty quantification, critical parameters of mathematical models are substituted by random variables. We consider dynamical systems composed of ordinary differential equations. The unknown solution is expanded into an orthogonal basis of the random space, e.g., the polynomial chaos expansions. A Galerkin method yields a numerical solution of the stochastic model. In the linear case, the Galerkin-projected system may be unstable, even though all realizations of the original system are asymptotically stable. We derive a basis transformation for the state variables in the original system, which guarantees a stable Galerkin-projected system. The transformation matrix is obtained from a symmetric decomposition of a solution of a Lyapunov equation. In the nonlinear case, we examine stationary solutions of the original system. Again the basis transformation preserves the asymptotic stability of the stationary solutions in the stochastic Galerkin projection. We present results of numerical computations for both a linear and a nonlinear test example.

We consider the inverse problem of parameter estimation in a diffuse\ninterface model for tumour growth. The model consists of a fourth-order\nCahn-Hilliard system and contains three phenomenological parameters: the tumour\nproliferation rate, the nutrient consumption rate, and the chemotactic\nsensitivity. We study the inverse problem within the Bayesian framework and\nconstruct the likelihood and noise for two typical observation settings. One\nsetting involves an infinite-dimensional data space where we observe the full\ntumour. In the second setting we observe only the tumour volume, hence the data\nspace is finite-dimensional. We show the well-posedness of the posterior\nmeasure for both settings, building upon and improving the analytical results\nin [C. Kahle and K.F. Lam, Appl. Math. Optim. (2018)]. A numerical example\ninvolving synthetic data is presented in which the posterior measure is\nnumerically approximated by the sequential Monte Carlo approach with tempering.\n

Using a cyclotron-based model problem, we demonstrate for the first time the applicability and usefulness of an uncertainty quantification (UQ) approach in order to construct surrogate models. The ...

Variance-based sensitivity analysis provides a quantitative measure of how uncertainty in a model input contributes to uncertainty in the model output. Such sensitivity analyses arise in a wide variety of applications and are typically computed using Monte Carlo estimation, but the many samples required for Monte Carlo to be sufficiently accurate can make these analyses intractable when the model is expensive. This work presents a multifidelity approach for estimating sensitivity indices that leverages cheaper low-fidelity models to reduce the cost of sensitivity analysis while retaining accuracy guarantees via recourse to the original, expensive model. This paper develops new multifidelity estimators for variance and for the Sobol' main and total effect sensitivity indices. We discuss strategies for dividing limited computational resources among models and specify a recommended strategy. Results are presented for the Ishigami function and a convection-diffusion-reaction model that demonstrate up to $10\times$ speedups for fixed convergence levels. For the problems tested, the multifidelity approach allows inputs to be definitively ranked in importance when Monte Carlo alone fails to do so.