ArticleCommunications chemistry2022
Bayesian optimization-driven parallel-screening of multiple parameters for the flow synthesis of biaryl compounds.
Article in Communications chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Synthesis and Structural and Optical Behavior of Dehydrohelicene-Containing Polycyclic Compounds.Molecules (Basel, Switzerland) · 2024Review
- Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis.Beilstein journal of organic chemistry · 2024Review
- Continuous flow synthesis of pyridinium salts accelerated by multi-objective Bayesian optimization with active learning.Chemical science · 2023Article
- Bayesian Optimization-Assisted Screening to Identify Improved Reaction Conditions for Spiro-Dithiolane Synthesis.Molecules (Basel, Switzerland) · 2023Article
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Authors and funding
9 authors.
Funding
Abstract
Traditional optimization methods using one variable at a time approach waste time and chemicals and assume that different parameters are independent from one another. Hence, a simpler, more practical, and rapid process for predicting reaction conditions that can be applied to several manufacturing environmentally sustainable processes is highly desirable. In this study, biaryl compounds were synthesized efficiently using an organic Brønsted acid catalyst in a flow system. Bayesian optimization-assisted multi-parameter screening, which employs one-hot encoding and appropriate acquisition function, rapidly predicted the suitable conditions for the synthesis of 2-amino-2'-hydroxy-biaryls (maximum yield of 96%). The established protocol was also applied in an optimization process for the efficient synthesis of 2,2'-dihydroxy biaryls (up to 97% yield). The optimized reaction conditions were successfully applied to gram-scale synthesis. We believe our algorithm can be beneficial as it can screen a reactor design without complicated quantification and descriptors.
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Registered trials
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