On the use of real-world datasets for reaction yield prediction.

Saebi, Mandana; Nan, Bozhao; Herr, John E; Wahlers, Jessica; Guo, Zhichun; Zuranski, Andrzej M; Kogej, Thierry; Norrby, Per-Ola; Doyle, Abigail G; Chawla, Nitesh V; Wiest, Olaf

Saebi, Mandana; Nan, Bozhao; Herr, John E; Wahlers, Jessica; Guo, Zhichun; Zuranski, Andrzej M; Kogej, Thierry; Norrby, Per-Ola; Doyle, Abigail G; Chawla, Nitesh V; Wiest, Olaf.

Afiliación

Saebi M; Department of Computer Science and Engineering and Lucy Family Institute for Data and Society, University of Notre Dame Notre Dame IN 46556 USA nchawla@nd.edu.
Nan B; Department of Chemistry and Biochemistry, University of Notre Dame Notre Dame IN 46556 USA owiest@nd.edu.
Herr JE; Department of Chemistry and Biochemistry, University of Notre Dame Notre Dame IN 46556 USA owiest@nd.edu.
Wahlers J; Department of Chemistry and Biochemistry, University of Notre Dame Notre Dame IN 46556 USA owiest@nd.edu.
Guo Z; Department of Computer Science and Engineering and Lucy Family Institute for Data and Society, University of Notre Dame Notre Dame IN 46556 USA nchawla@nd.edu.
Zuranski AM; Department of Chemistry, Princeton University Princeton New Jersey 08544 USA.
Kogej T; Molecular AI, Discovery Sciences, R&D, AstraZeneca Pepparedsleden 1, SE-431 83 Mölndal Gothenburg Sweden.
Norrby PO; Data Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Pepparedsleden 1, SE-431 83 Mölndal Gothenburg Sweden.
Doyle AG; Department of Chemistry, Princeton University Princeton New Jersey 08544 USA.
Chawla NV; Department of Chemistry and Biochemistry, University of California Los Angeles California 90095 USA.
Wiest O; Department of Computer Science and Engineering and Lucy Family Institute for Data and Society, University of Notre Dame Notre Dame IN 46556 USA nchawla@nd.edu.

Chem Sci ; 14(19): 4997-5005, 2023 May 17.

Article en En | MEDLINE | ID: mdl-37206399

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Chem Sci Año: 2023 Tipo del documento: Article Pais de publicación: Reino Unido

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