An Ensemble Structure and Physicochemical (SPOC) Descriptor for Machine-Learning Prediction of Chemical Reaction and Molecular Properties

已完结 10 由立秋发布于 2024/6/25 18:22:27

DOI:10.1002/cphc.202200255
作者：Qi Yang, Yidi Liu, Junjie Cheng, Dr. Yao Li, Siyuan Liu, Yingdong Duan, Prof. Long Zhang, Prof. Dr. Sanzhong Luo
文献类型：期刊论文
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Wiley

Abstract：Feature representations, or descriptors, are machines’ chemical language that largely shapes the prediction capability, generalizability and interpretability of machine learning models. To d

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