Bayesian Optimization for Self-Driving Materials Laboratories: From Algorithms to Physics-Informed Workflows

Abstract

Self-driving laboratories (SDLs) are transforming materials research by closing the loop among synthesis, characterization, data analysis and experimental decision making. Bayesian optimization (BO) is a decision engine for these loops because it can select experiments from scarce and noisy data while balancing exploitation and exploration. Yet real materials campaigns often depart from the standard black-box setting, involving failed or missing experiments, noise and drift, mixed variables, constraints, multiple objectives, variable cost and fidelity, transfer from historical data, batch or asynchronous operation, and prior physics knowledge. This review presents BO for materials SDLs through the lens of these practical challenges. We summarize Gaussian-process-based BO and the formulation of materials goals as quantitative objectives, then discuss major choices in surrogate modelling and acquisition. Particular emphasis is placed on physics-informed Bayesian optimization (PIBO), in which domain knowledge enters through representations, priors, kernels, acquisition functions, and constraints. We survey achievements enabled by BO and related active-learning approaches across semiconductors, catalysis, chemical reactions, batteries, alloys, functional materials and quantum materials, highlighting advances beyond parameter optimization, including new materials and synthesis routes, improved functional performance, and reusable scientific knowledge. We conclude by outlining open problems for BO-driven materials SDLs, including nonstationarity, multimodal observations, adaptive problem formulation, and scientific reasoning by humans, large language models and research agents. Addressing these challenges may advance SDLs beyond efficient optimization toward interpretable and knowledge-generating experimentation.