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Energy and force prediction on MD17 Toluene (test)
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0.09
Energy MAE (kcal/mol)
SchNet
-0.0244
0.7478
1.52
2.2922
Jun 26, 2017
Jul 11, 2017
Jul 27, 2017
Aug 12, 2017
Aug 28, 2017
Sep 13, 2017
Sep 29, 2017
Energy MAE (kcal/mol)
Force MAE (kcal/mol/Å)
Updated 4d ago
Evaluation Results
Method
Method
Links
Energy MAE (kcal/mol)
Force MAE (kcal/mol/Å)
SchNet
Training Examples (N)=...
2017.06
0.09
0.09
SchNet
N_train=50k, Training...
2017.09
0.09
-
GDML
Training Examples (N)=...
2017.06
0.12
0.24
SchNet
Training Examples (N)=...
2017.06
0.12
0.57
SchNet
N_train=1k, Training d...
2017.09
0.12
-
GDML
N_train=1k, Training d...
2017.09
0.12
-
SchNet
Training Examples (N)=...
2017.06
0.16
-
SchNet
N_train=50k, Training...
2017.09
0.16
-
DTNN
Training Examples (N)=...
2017.06
0.18
1.79
DTNN
N_train=50k, Training...
2017.09
0.18
-
SchNet
Training Examples (N)=...
2017.06
2.95
22.31
SchNet
N_train=1k, Training d...
2017.09
2.95
-
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