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An Ensemble Structure and Physicochemical (SPOC) Descriptor for Machine-Learning Prediction of Chemical Reaction and Molecular Properties.
Yang, Qi; Liu, Yidi; Cheng, Junjie; Li, Yao; Liu, Siyuan; Duan, Yingdong; Zhang, Long; Luo, Sanzhong.
Affiliation
  • Yang Q; Center of Basic Molecular Science, Department of Chemistry, Tsinghua University, 100084, Beijing, China.
  • Liu Y; Center of Basic Molecular Science, Department of Chemistry, Tsinghua University, 100084, Beijing, China.
  • Cheng J; Center of Basic Molecular Science, Department of Chemistry, Tsinghua University, 100084, Beijing, China.
  • Li Y; Center of Basic Molecular Science, Department of Chemistry, Tsinghua University, 100084, Beijing, China.
  • Liu S; Center of Basic Molecular Science, Department of Chemistry, Tsinghua University, 100084, Beijing, China.
  • Duan Y; Center of Basic Molecular Science, Department of Chemistry, Tsinghua University, 100084, Beijing, China.
  • Zhang L; Center of Basic Molecular Science, Department of Chemistry, Tsinghua University, 100084, Beijing, China.
  • Luo S; Haihe Laboratory of Sustainable Chemical Transformations, 300192, Tianjin, China.
Chemphyschem ; 23(14): e202200255, 2022 07 19.
Article in En | MEDLINE | ID: mdl-35478429
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Machine Learning Type of study: Prognostic_studies / Qualitative_research / Risk_factors_studies Language: En Journal: Chemphyschem Journal subject: BIOFISICA / QUIMICA Year: 2022 Document type: Article Affiliation country: China Country of publication: Alemania
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Machine Learning Type of study: Prognostic_studies / Qualitative_research / Risk_factors_studies Language: En Journal: Chemphyschem Journal subject: BIOFISICA / QUIMICA Year: 2022 Document type: Article Affiliation country: China Country of publication: Alemania