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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.
Afiliación
  • 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 en En | MEDLINE | ID: mdl-36191228
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Redes Neurales de la Computación / Aprendizaje Automático Tipo de estudio: Health_economic_evaluation / Prognostic_studies Idioma: En Revista: Proc Natl Acad Sci U S A Año: 2022 Tipo del documento: Article País de afiliación: China
Texto completo
Imprimir
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Redes Neurales de la Computación / Aprendizaje Automático Tipo de estudio: Health_economic_evaluation / Prognostic_studies Idioma: En Revista: Proc Natl Acad Sci U S A Año: 2022 Tipo del documento: Article País de afiliación: China