Machine learning and molecular descriptors enable rational solvent selection in asymmetric catalysis
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Peer-reviewed
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Authors
Amar, Yehia
Schweidtmann, Artur Maria
Deutsch, Paul
Cao, Liwei
Lapkin, Alexei A
Abstract
Rational solvent selection remains a significant challenge in process development. Here we describe a hybrid mechanistic - machine learning approach, geared towards automated process development workflow. A library of 459...
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Keywords
0801 Artificial Intelligence and Image Processing
Journal Title
Chemical Science
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Journal ISSN
2041-6520
2041-6539
2041-6539
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Publisher
Royal Society of Chemistry (RSC)
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Sponsorship
National Research Foundation Singapore (via Cambridge Centre for Advanced Research and Education in Singapore (CARES)) (unknown)
YA is grateful to UCB Pharma for funding his PhD study. LC is
grateful to BASF for part-funding her PhD study. This research
was in part supported by the National Research Foundation,
Prime Minister’s Office, Singapore under its CREATE
programme.