Toward the Prediction of Multi-Spin State Charges of a Heme Model by Random Forest Regression

Toward the Prediction of Multi-Spin State Charges of a Heme Model by Random Forest Regression

The random forest regression (RFR) model was introduced to predict the multiple spin state charges of a heme model, which is important for the molecular dynamic simulation of the spin crossover phenomenon. In this work, a multiple spin state structure data set with 39,368 structures of the simplifie...

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Bibliographic Details
Main Authors: Wei Zhao, Qing Li, Xian-Hui Huang, Li-Hua Bie, Jun Gao
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-03-01
Series:Frontiers in Chemistry
Subjects:
spin crossover
heme model
force field
machine learning
ESP charge
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2020.00162/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2020.00162/full

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