Human-algorithm collaborative Bayesian optimization for engineering systems

Abstract

Bayesian optimization has proven effective for optimizing expensive-to-evaluate functions in Chemical Engineering. However, valuable physical insights from domain experts are often overlooked. This article introduces a collaborative Bayesian optimization approach that re-integrates human input into the data-driven decision-making process. By combining high-throughput Bayesian optimization with discrete decision theory, experts can influence the selection of experiments via a discrete choice. We propose a multi-objective approach togenerate a set of high-utility and distinct solutions, from which the expert selects the desired solution for evaluation at each iteration. Our methodology maintains the advantages of Bayesian optimization while incorporating expert knowledge and improving accountability. The approach is demonstrated across various case studies, including bioprocess optimization and reactor geometry design, demonstrating that even with an uninformed practitioner, the algorithm recovers the regret of standard Bayesian optimization. By including continuous expert opinion, the proposed method enables faster convergence and improved accountability for Bayesian optimization in engineering systems.

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