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Energy and force prediction on MD17 Salicylic acid (test)
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0.1
Energy MAE (kcal/mol)
SchNet
-0.0268
0.8291
1.685
2.5409
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
0.1
0.19
SchNet
N_train=50k, Training...
2017.09
0.1
-
GDML
Training Examples (N)=...
2017.06
0.12
0.28
GDML
N_train=1k, Training d...
2017.09
0.12
-
SchNet
Training Examples (N)=...
2017.06
0.2
0.85
SchNet
N_train=1k, Training d...
2017.09
0.2
-
SchNet
Training Examples (N)=...
2017.06
0.25
-
SchNet
N_train=50k, Training...
2017.09
0.25
-
DTNN
Training Examples (N)=...
2017.06
0.41
3.72
DTNN
N_train=50k, Training...
2017.09
0.41
-
SchNet
Training Examples (N)=...
2017.06
3.27
23.21
SchNet
N_train=1k, Training d...
2017.09
3.27
-
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