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DC Field | Value | Language |
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dc.citation.number | 37 | - |
dc.citation.startPage | e202318487 | - |
dc.citation.title | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | - |
dc.citation.volume | 63 | - |
dc.contributor.author | Baczewska, Paulina | - |
dc.contributor.author | Kulczykowski, Michal | - |
dc.contributor.author | Zambron, Bartosz | - |
dc.contributor.author | Jaszczewska-Adamczak, Joanna | - |
dc.contributor.author | Pakulski, Zbigniew | - |
dc.contributor.author | Roszak, Rafal | - |
dc.contributor.author | Grzybowski, Bartosz A. | - |
dc.contributor.author | Mlynarski, Jacek | - |
dc.date.accessioned | 2024-09-09T12:05:08Z | - |
dc.date.available | 2024-09-09T12:05:08Z | - |
dc.date.created | 2024-08-26 | - |
dc.date.issued | 2024-09 | - |
dc.description.abstract | Organic-chemical literature encompasses large numbers of catalysts and reactions they can effect. Many of these examples are published merely to document the catalysts' scope but do not necessarily guarantee that a given catalyst is "optimal"-in terms of yield or enantiomeric excess-for a particular reaction. This paper describes a Machine Learning model that aims to improve such catalyst-reaction assignments based on the carefully curated literature data. As we show here for the case of asymmetric magnesium catalysis, this model achieves relatively high accuracy and offers out of-the-box predictions successfully validated by experiment, e.g., in synthetically demanding asymmetric reductions or Michael additions. A carefully curated dataset of reactions catalyzed by magnesium-based catalysts underlies a Machine-Learning model guiding the choices of catalysts "optimal" for reactions unseen during training. When this model is tested by experiment, it suggests catalysts that yield higher ee values, replace rare-earth-metal catalysts, or improve the efficiency of stereoselective transformations relevant to drug discovery. image | - |
dc.identifier.bibliographicCitation | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v.63, no.37, pp.e202318487 | - |
dc.identifier.doi | 10.1002/anie.202318487 | - |
dc.identifier.issn | 1433-7851 | - |
dc.identifier.scopusid | 2-s2.0-85200985552 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/83708 | - |
dc.identifier.wosid | 001288490900001 | - |
dc.language | 영어 | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.title | Machine Learning Algorithm Guides Catalyst Choices for Magnesium-Catalyzed Asymmetric Reactions | - |
dc.type | Article | - |
dc.description.isOpenAccess | TRUE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.type.docType | Article; Early Access | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | Magnesium | - |
dc.subject.keywordAuthor | Machine Learning | - |
dc.subject.keywordAuthor | Neural networks | - |
dc.subject.keywordAuthor | Asymmetric catalysis | - |
dc.subject.keywordPlus | REDUCTION | - |
dc.subject.keywordPlus | HYDROGENATION | - |
dc.subject.keywordPlus | ESTERS | - |
dc.subject.keywordPlus | SHAPE | - |
dc.subject.keywordPlus | GO | - |
dc.subject.keywordPlus | COMPUTER | - |
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