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Benchmarks
Energy Prediction on MD17 Aspirin
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0.12
MAE (kcal/mol)
SchNet
0.11
0.1775
0.245
0.3125
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
0.12
PhysNet
Training Supervision=e...
2019.02
0.12
PhysNet-ens5
Training Supervision=e...
2019.02
0.12
GDML
Training Supervision=f...
2019.02
0.13
PaiNN
Training Supervision=e...
2021.02
0.159
PaiNN
Training Supervision=f...
2021.02
0.167
FCHL19
Training Supervision=e...
2021.02
0.182
sGDML
Training Supervision=f...
2021.02
0.19
DimeNet
Training Supervision=e...
2021.02
0.204
PhysNet
Training Supervision=e...
2021.02
0.23
SchNet
Training Supervision=e...
2021.02
0.37
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