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

Feature representations, or descriptors, are machines' chemical language that largely shapes the prediction capability, generalizability and interpretability of machine learning models. To develop a generally applicable descriptor is highly warranted for chemists to deal with conventional predi...

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Veröffentlicht in:	Chemphyschem 2022-07, p.e202200255
Hauptverfasser:	Yang, Qi, Liu, Yidi, Cheng, Junjie, Li, Yao, Liu, Siyuan, Duan, Yingdong, Zhang, Long, Luo, Sanzhong
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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