Portfolio-Based Constrained Multi-Objective Bayesian Optimization for Materials Design

Abstract

Materials discovery and design campaigns can be formulated as constrained multi-objective Bayesian optimization (CMOBO) problems, within which each experimental decision negotiates between two coupled but competing goals: discovering feasible candidates and refining the underlying Pareto front. Here we recast acquisition-function choice as an adaptive policy-selection problem over a portfolio of conventional and feasibility-focused acquisition functions. This was done using two controllers: UCB-Bandit, a modified UCB multi-armed bandit, and Agentic-Switch, a multi-agent decision system driven by a large language model (LLM). Both were evaluated against fixed-policy baselines in silico across five synthetic benchmark functions and two materials design case studies. The adaptive policies performed competitively in terms of both cumulative feasibility count and feasible hypervolume improvement, while each individual acquisition function performed well for only one metric, suggesting that adaptive policies are better suited for constrained materials science problems.