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Molecular Energy and Force Prediction on ISO17 known molecules unknown conformation
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0.1
Energy MAE (kcal/mol)
PhysNet
-0.4916
3.5017
7.495
11.4883
Jun 26, 2017
Oct 5, 2017
Jan 14, 2018
Apr 25, 2018
Aug 4, 2018
Nov 13, 2018
Feb 22, 2019
Energy MAE (kcal/mol)
Force MAE (kcal/mol)
Updated 1mo ago
Evaluation Results
Method
Method
Links
Energy MAE (kcal/mol)
Force MAE (kcal/mol)
PhysNet
runs=average of 5
2019.02
0.1
0.12
PhysNet-ens5
ensemble=5 models
2019.02
0.1
0.08
SchNet
Training targets=energ...
2017.06
0.36
1
SchNet
2019.02
0.36
1
SchNet
Training targets=energy
2017.06
0.52
4.13
mean predictor
2017.06
14.89
19.56
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