Uncertainty Quantification Using Neural Networks for Molecular Property Prediction.

Hirschfeld, Lior; Swanson, Kyle; Yang, Kevin; Barzilay, Regina; Coley, Connor W

Hirschfeld, Lior; Swanson, Kyle; Yang, Kevin; Barzilay, Regina; Coley, Connor W.

Afiliação

Hirschfeld L; Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, Massachusetts 02139, United States.
Swanson K; Department of Pure Mathematics and Mathematical Statistics, University of Cambridge, Cambridge CB3 0WB, U.K.
Yang K; Department of Electrical Engineering and Computer Sciences, University of California Berkeley, Berkeley, California 94720, United States.
Barzilay R; Computer Science and Artificial Intelligence Laboratory, MIT, Cambridge, Massachusetts 02139, United States.
Coley CW; Department of Chemical Engineering, MIT, Cambridge, Massachusetts 02139, United States.

J Chem Inf Model ; 60(8): 3770-3780, 2020 08 24.

Article em En | MEDLINE | ID: mdl-32702986

Assuntos

Descoberta de Drogas; Redes Neurais de Computação; Incerteza

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Redes Neurais de Computação / Descoberta de Drogas Tipo de estudo: Guideline / Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2020 Tipo de documento: Article

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