Wanggang Shen

Wanggang Shen, Jiayuan Dong, Xun Huan

We present variational sequential optimal experimental design (vsOED), a novel method for optimally designing a finite sequence of experiments within a Bayesian framework with information-theoretic criteria. vsOED employs a one-point reward formulation with variational posterior approximations, providing a provable lower bound to the expected information gain. Numerical methods are developed following an actor-critic reinforcement learning approach, including derivation and estimation of variational and policy gradients to optimize the design policy, and posterior approximation using Gaussian mixture models and normalizing flows. vsOED accommodates nuisance parameters, implicit likelihoods, and multiple candidate models, while supporting flexible design criteria that can target designs for model discrimination, parameter inference, goal-oriented prediction, and their weighted combinations. We demonstrate vsOED across various engineering and science applications, illustrating its superior sample efficiency compared to existing sequential experimental design algorithms.

Shijie Zhong, Wanggang Shen, Tommie Catanach et al.

Optimal experimental design (OED) provides a systematic approach to quantify and maximize the value of experimental data. Under a Bayesian approach, conventional OED maximizes the expected information gain (EIG) on model parameters. However, we are often interested in not the parameters themselves, but predictive quantities of interest (QoIs) that depend on the parameters in a nonlinear manner. We present a computational framework of predictive goal-oriented OED (GO-OED) suitable for nonlinear observation and prediction models, which seeks the experimental design providing the greatest EIG on the QoIs. In particular, we propose a nested Monte Carlo estimator for the QoI EIG, featuring Markov chain Monte Carlo for posterior sampling and kernel density estimation for evaluating the posterior-predictive density and its Kullback-Leibler divergence from the prior-predictive. The GO-OED design is then found by maximizing the EIG over the design space using Bayesian optimization. We demonstrate the effectiveness of the overall nonlinear GO-OED method, and illustrate its differences versus conventional non-GO-OED, through various test problems and an application of sensor placement for source inversion in a convection-diffusion field.

Wanggang Shen, Xun Huan

We present a mathematical framework and computational methods to optimally design a finite number of sequential experiments. We formulate this sequential optimal experimental design (sOED) problem as a finite-horizon partially observable Markov decision process (POMDP) in a Bayesian setting and with information-theoretic utilities. It is built to accommodate continuous random variables, general non-Gaussian posteriors, and expensive nonlinear forward models. sOED then seeks an optimal design policy that incorporates elements of both feedback and lookahead, generalizing the suboptimal batch and greedy designs. We solve for the sOED policy numerically via policy gradient (PG) methods from reinforcement learning, and derive and prove the PG expression for sOED. Adopting an actor-critic approach, we parameterize the policy and value functions using deep neural networks and improve them using gradient estimates produced from simulated episodes of designs and observations. The overall PG-sOED method is validated on a linear-Gaussian benchmark, and its advantages over batch and greedy designs are demonstrated through a contaminant source inversion problem in a convection-diffusion field.