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Energy and force prediction on MD17 Benzene (test)
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0.04
Energy MAE (kcal/mol)
DTNN
-0.006
0.3045
0.615
0.9255
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)
DTNN
Training Examples (N)=...
2017.06
0.04
1.23
DTNN
N_train=50k, Training...
2017.09
0.04
-
GDML
Training Examples (N)=...
2017.06
0.07
0.23
SchNet
Training Examples (N)=...
2017.06
0.07
0.17
GDML
N_train=1k, Training d...
2017.09
0.07
-
SchNet
N_train=50k, Training...
2017.09
0.07
-
SchNet
Training Examples (N)=...
2017.06
0.08
0.31
SchNet
Training Examples (N)=...
2017.06
0.08
-
SchNet
N_train=1k, Training d...
2017.09
0.08
-
SchNet
N_train=50k, Training...
2017.09
0.08
-
SchNet
Training Examples (N)=...
2017.06
1.19
14.12
SchNet
N_train=1k, Training d...
2017.09
1.19
-
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