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Benchmarks
Energy Prediction on MD17 Malonaldehyde
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0.0129
MAE (kcal/mol)
2F-Dis.
0.005816
0.053633
0.10145
0.149267
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
0.0129
Allegro
2023.02
0.0138
MACE
2023.02
0.0184
PhysNet
Training Supervision=e...
2019.02
0.07
PhysNet-ens5
Training Supervision=e...
2019.02
0.07
GDML
Training Supervision=f...
2019.02
0.08
SchNet
Training Supervision=e...
2019.02
0.08
FCHL19
Training Supervision=e...
2021.02
0.081
HIP-NN
Training Supervision=e...
2019.02
0.09
PaiNN
Training Supervision=e...
2021.02
0.091
PhysNet
Training Supervision=e...
2021.02
0.094
sGDML
Training Supervision=f...
2021.02
0.1
PaiNN
Training Supervision=f...
2021.02
0.1
DimeNet
Training Supervision=e...
2021.02
0.104
SchNet
Training Supervision=e...
2021.02
0.13
DTNN
Training Supervision=e...
2019.02
0.19
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