Papers › Process-constrained batch Bayesian approaches for yield optimization in multi-reactor systems
Process-constrained batch Bayesian approaches for yield optimization in multi-reactor systems
Markus Grimm, Sébastien Paul, Pierre Chainais
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.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Tasks
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections