Process-constrained batch Bayesian approaches for yield optimization in multi-reactor systems

• Published in: Computers & chemical engineering Vol. 189; p. 108779
• Main Authors: Grimm, Markus, Paul, Sébastien, Chainais, Pierre
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.10.2024
• Subjects: Bayesian optimization; Digital catalysis; Multi-reactor systems; Process-constrained batch optimization; Thompson sampling; Process-constrained batch optimization; Digital catalysis; Thompson sampling; Bayesian optimization; Multi-reactor systems
• ISSN: 0098-1354
• DOI: 10.1016/j.compchemeng.2024.108779

The optimization of yields in multi-reactor systems, which are advanced tools in heterogeneous catalysis research, presents a significant challenge due to hierarchical technical constraints. To this respect, this work introduces a novel approach called process-constrained batch Bayesian optimization via Thompson sampling (pc-BO-TS) and its generalized hierarchical extension (hpc-BO-TS). This method, tailored for the efficiency demands in multi-reactor systems, integrates experimental constraints and balances between exploration and exploitation in a sequential batch optimization strategy. It offers an improvement over other Bayesian optimization methods. The performance of pc-BO-TS and hpc-BO-TS is validated in synthetic cases as well as in a realistic scenario based on data obtained from high-throughput experiments done on a multi-reactor system available in the REALCAT platform. The proposed methods often outperform other sequential Bayesian optimizations and existing process-constrained batch Bayesian optimization methods. This work proposes a novel approach to optimize the yield of a reaction in a multi-reactor system, marking a significant step forward in digital catalysis and generally in optimization methods for chemical engineering. •We consider the optimization of the parameters of a reaction by using a multi-reactor system.•A process-constrained batch Bayesian optimization approach is introduced.•Thompson Sampling permits an efficient exploration vs exploitation trade- off.•Extensive numerical experiments show performances that favorably com- pare to state of the art.•An application to a realistic multi-reactor setup in heterogeneous catalysis is carried out.