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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2020-03-01
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| Series: | Frontiers in Chemistry |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/article/10.3389/fchem.2020.00162/full |