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Machine Learning to Predict Homolytic Dissociation Energies of C−H Bonds: Calibration of DFT‐based Models with Experimental Data
Author(s) -
Li Wanli,
Luan Yue,
Zhang Qingyou,
AiresdeSousa Joao
Publication year - 2023
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.202200193
Subject(s) - test set , bond dissociation energy , homolysis , quantitative structure–activity relationship , dissociation (chemistry) , atom (system on chip) , computational chemistry , chemistry , materials science , computer science , artificial intelligence , stereochemistry , radical , organic chemistry , embedded system