Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery.

Casetti, Nicholas; Alfonso-Ramos, Javier E; Coley, Connor W; Stuyver, Thijs

Casetti, Nicholas; Alfonso-Ramos, Javier E; Coley, Connor W; Stuyver, Thijs.

Afiliação

Casetti N; Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts, 02139, United States.
Alfonso-Ramos JE; Ecole Nationale Supérieure de Chimie de Paris, Université PSL, CNRS, Institute of Chemistry for Life and Health Sciences, 75005, Paris, France.
Coley CW; Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts, 02139, United States.
Stuyver T; Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts, 02139, United States.

Chemistry ; 29(60): e202301957, 2023 Oct 26.

Article em En | MEDLINE | ID: mdl-37526059

Palavras-chave

chemical reactivity; high-throughput screening; machine learning; molecular modeling; reaction discovery

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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PubMed Links

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article