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Benchmarks
Energy Prediction on MD17 Salicylic acid
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0.1
MAE (kcal/mol)
SchNet
0.0876
0.1713
0.255
0.3387
Feb 22, 2019
Jun 21, 2019
Oct 18, 2019
Feb 14, 2020
Jun 12, 2020
Oct 9, 2020
Feb 5, 2021
MAE (kcal/mol)
Updated 4d ago
Evaluation Results
Method
Method
Links
MAE (kcal/mol)
SchNet
Training Supervision=e...
2019.02
0.1
GDML
Training Supervision=f...
2019.02
0.11
PhysNet
Training Supervision=e...
2019.02
0.11
PhysNet-ens5
Training Supervision=e...
2019.02
0.11
FCHL19
Training Supervision=e...
2021.02
0.114
PaiNN
Training Supervision=e...
2021.02
0.114
PaiNN
Training Supervision=f...
2021.02
0.116
sGDML
Training Supervision=f...
2021.02
0.12
PhysNet
Training Supervision=e...
2021.02
0.126
DimeNet
Training Supervision=e...
2021.02
0.134
HIP-NN
Training Supervision=e...
2019.02
0.2
SchNet
Training Supervision=e...
2021.02
0.2
DTNN
Training Supervision=e...
2019.02
0.41
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