Process-constrained batch Bayesian optimisation

Abstract

Abstract Prevailing batch Bayesian optimisation methods allow all control variables to be freely altered at each iteration. Real-world experiments, however, often have physical limitations making it time-consuming to alter all settings for each recommendation in a batch. This gives rise to a unique problem in BO: in a recommended batch, a set of variables that are expensive to experimentally change need to be fixed, while the remaining control variables can be varied. We formulate this as a process-constrained batch Bayesian optimisation problem. We propose two algorithms, pc-BO(basic) and pc-BO(nested). pc-BO(basic) is simpler but lacks convergence guarantee. In contrast pc-BO(nested) is slightly more complex, but admits convergence analysis. We show that the regret of pc-BO(nested) is sublinear. We demonstrate the performance of both pc-BO(basic) and pc-BO(nested) by optimising benchmark test functions, tuning hyper-parameters of the SVM classifier, optimising the heat-treatment process for an Al-Sc alloy to achieve target hardness, and optimising the short polymer fibre production process.