Learning Arbitrary Quantities of Interest from Expensive Black-Box Functions through Bayesian Sequential Optimal Design
This addresses the challenge of efficiently learning from costly experiments in fields like engineering, though it appears incremental as an extension of existing Bayesian optimal design methods.
The paper tackles the problem of estimating arbitrary quantities of interest from expensive black-box functions with limited evaluations by proposing a Bayesian sequential optimal design method using a fully-Bayesian non-stationary Gaussian process and expected information gain. It demonstrates performance in numerical examples and a steel wire manufacturing case, comparing favorably to random and uncertainty sampling methods.
Estimating arbitrary quantities of interest (QoIs) that are non-linear operators of complex, expensive-to-evaluate, black-box functions is a challenging problem due to missing domain knowledge and finite budgets. Bayesian optimal design of experiments (BODE) is a family of methods that identify an optimal design of experiments (DOE) under different contexts, using only in a limited number of function evaluations. Under BODE methods, sequential design of experiments (SDOE) accomplishes this task by selecting an optimal sequence of experiments while using data-driven probabilistic surrogate models instead of the expensive black-box function. Probabilistic predictions from the surrogate model are used to define an information acquisition function (IAF) which quantifies the marginal value contributed or the expected information gained by a hypothetical experiment. The next experiment is selected by maximizing the IAF. A generally applicable IAF is the expected information gain (EIG) about a QoI as captured by the expectation of the Kullback-Leibler divergence between the predictive distribution of the QoI after doing a hypothetical experiment and the current predictive distribution about the same QoI. We model the underlying information source as a fully-Bayesian, non-stationary Gaussian process (FBNSGP), and derive an approximation of the information gain of a hypothetical experiment about an arbitrary QoI conditional on the hyper-parameters The EIG about the same QoI is estimated by sample averages to integrate over the posterior of the hyper-parameters and the potential experimental outcomes. We demonstrate the performance of our method in four numerical examples and a practical engineering problem of steel wire manufacturing. The method is compared to two classic SDOE methods: random sampling and uncertainty sampling.