Chemistry-informed molecular graph as reaction descriptor for machine-learned retrosynthesis planning.

Zhang, Baicheng; Zhang, Xiaolong; Du, Wenjie; Song, Zhaokun; Zhang, Guozhen; Zhang, Guoqing; Wang, Yang; Chen, Xin; Jiang, Jun; Luo, Yi

Zhang, Baicheng; Zhang, Xiaolong; Du, Wenjie; Song, Zhaokun; Zhang, Guozhen; Zhang, Guoqing; Wang, Yang; Chen, Xin; Jiang, Jun; Luo, Yi.

Afiliação

Zhang B; School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui 230026, China.
Zhang X; School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui 230026, China.
Du W; School of Software Engineering, University of Science and Technology of China, Hefei, Anhui 230026, China.
Song Z; Hefei JiShu Quantum Technology Co. Ltd., Hefei, Anhui 230026, China.
Zhang G; School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui 230026, China.
Zhang G; School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui 230026, China.
Wang Y; Hefei National Laboratory, University of Science and Technology of China, Hefei 230088, China.
Chen X; School of Software Engineering, University of Science and Technology of China, Hefei, Anhui 230026, China.
Jiang J; Gusu Laboratory of Materials, Suzhou, Jiangsu 215123, China.
Luo Y; School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui 230026, China.

Proc Natl Acad Sci U S A ; 119(41): e2212711119, 2022 10 11.

Article em En | MEDLINE | ID: mdl-36191228

Assuntos

Aprendizado de Máquina; Redes Neurais de Computação; Catálise; Técnicas de Química Sintética; Método de Monte Carlo; Solventes

Palavras-chave

Monte Carlo tree search; chemistry-informed molecular graph; graph neural network; retrosynthesis planning

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Redes Neurais de Computação / Aprendizado de Máquina Tipo de estudo: Health_economic_evaluation / Prognostic_studies Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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