Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes.

Autor:	Schilter O; IBM Research Europe Säumerstrasse 4 8803 Rüschlikon Switzerland oli@zurich.ibm.com.; National Center for Competence in Research-Catalysis (NCCR-Catalysis) Switzerland., Gutierrez DP; Atinary Technologies Route de la Corniche 4 1066 Epalinges Switzerland., Folkmann LM; Atinary Technologies Route de la Corniche 4 1066 Epalinges Switzerland., Castrogiovanni A; IBM Research Europe Säumerstrasse 4 8803 Rüschlikon Switzerland oli@zurich.ibm.com., García-Durán A; Atinary Technologies Route de la Corniche 4 1066 Epalinges Switzerland., Zipoli F; IBM Research Europe Säumerstrasse 4 8803 Rüschlikon Switzerland oli@zurich.ibm.com.; National Center for Competence in Research-Catalysis (NCCR-Catalysis) Switzerland., Roch LM; Atinary Technologies Route de la Corniche 4 1066 Epalinges Switzerland., Laino T; IBM Research Europe Säumerstrasse 4 8803 Rüschlikon Switzerland oli@zurich.ibm.com.; National Center for Competence in Research-Catalysis (NCCR-Catalysis) Switzerland.
Jazyk:	angličtina
Zdroj:	Chemical science [Chem Sci] 2024 Apr 29; Vol. 15 (20), pp. 7732-7741. Date of Electronic Publication: 2024 Apr 29 (Print Publication: 2024).
DOI:	10.1039/d3sc05607d
Abstrakt:	Reaching optimal reaction conditions is crucial to achieve high yields, minimal by-products, and environmentally sustainable chemical reactions. With the recent rise of artificial intelligence, there has been a shift from traditional Edisonian trial-and-error optimization to data-driven and automated approaches, which offer significant advantages. Here, we showcase the capabilities of an integrated platform; we conducted simultaneous optimizations of four different terminal alkynes and two reaction routes using an automation platform combined with a Bayesian optimization platform. Remarkably, we achieved a conversion rate of over 80% for all four substrates in 23 experiments, covering ca. 0.2% of the combinatorial space. Further analysis allowed us to identify the influence of different reaction parameters on the reaction outcomes, demonstrating the potential for expedited reaction condition optimization and the prospect of more efficient chemical processes in the future. Competing Interests: There are no conflicts to declare. (This journal is © The Royal Society of Chemistry.)
Databáze:	MEDLINE
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