Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning.

Fortunato, Michael E; Coley, Connor W; Barnes, Brian C; Jensen, Klavs F

Fortunato, Michael E; Coley, Connor W; Barnes, Brian C; Jensen, Klavs F.

Afiliación

Fortunato ME; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Coley CW; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Barnes BC; Detonation Science and Modeling Branch, CCDC Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States.
Jensen KF; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

J Chem Inf Model ; 60(7): 3398-3407, 2020 07 27.

Article en En | MEDLINE | ID: mdl-32568548

Asunto(s)

Redes Neurales de la Computación; Programas Informáticos; Algoritmos; Computadores; Aprendizaje Automático

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Programas Informáticos / Redes Neurales de la Computación Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos

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