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An Ensemble Structure and Physicochemical (SPOC) Descriptor for Machine-Learning Prediction of Chemical Reaction and Molecular Properties |
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| Authors: | Qi Yang Yidi Liu Junjie Cheng Dr. Yao Li Siyuan Liu Yingdong Duan Prof. Long Zhang Prof. Dr. Sanzhong Luo |
| Affiliation: | Center of Basic Molecular Science, Department of Chemistry, Tsinghua University, 100084 Beijing, China |
| Abstract: | |
| Keywords: | machine learning molecular representation property prediction reaction prediction bioactivity prediction |