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Benchmarks
Energy Prediction on MD17 Ethanol
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0.0065
MAE (kcal/mol)
2F-Dis.
0.00356
0.023405
0.04325
0.063095
Feb 22, 2019
Oct 21, 2019
Jun 19, 2020
Feb 16, 2021
Oct 15, 2021
Jun 14, 2022
Feb 11, 2023
MAE (kcal/mol)
Updated 4d ago
Evaluation Results
Method
Method
Links
MAE (kcal/mol)
2F-Dis.
k=2
2023.02
0.0065
MACE
2023.02
0.0092
Allegro
2023.02
0.0092
GDML
Training Supervision=f...
2019.02
0.05
SchNet
Training Supervision=e...
2019.02
0.05
PhysNet
Training Supervision=e...
2019.02
0.05
PhysNet-ens5
Training Supervision=e...
2019.02
0.05
FCHL19
Training Supervision=e...
2021.02
0.054
PhysNet
Training Supervision=e...
2021.02
0.059
PaiNN
Training Supervision=e...
2021.02
0.063
PaiNN
Training Supervision=f...
2021.02
0.064
DimeNet
Training Supervision=e...
2021.02
0.064
sGDML
Training Supervision=f...
2021.02
0.07
SchNet
Training Supervision=e...
2021.02
0.08
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