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| Autori principali: | , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2408.02551 |
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| _version_ | 1866911977465446400 |
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| author | Grimm, Markus Paul, Sébastien Chainais, Pierre |
| author_facet | Grimm, Markus Paul, Sébastien Chainais, Pierre |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_02551 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Process-constrained batch Bayesian approaches for yield optimization in multi-reactor systems Grimm, Markus Paul, Sébastien Chainais, Pierre Machine Learning 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. |
| title | Process-constrained batch Bayesian approaches for yield optimization in multi-reactor systems |
| topic | Machine Learning |
| url | https://arxiv.org/abs/2408.02551 |