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Energy Prediction on MD17 Naphthalene
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0.0046
MAE (kcal/mol)
Allegro
-0.001616
0.040342
0.0823
0.124258
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)
Allegro
2023.02
0.0046
2F-Dis.
k=2
2023.02
0.0103
MACE
2023.02
0.0115
SchNet
Training Supervision=e...
2019.02
0.11
PaiNN
Training Supervision=f...
2021.02
0.116
FCHL19
Training Supervision=e...
2021.02
0.117
PaiNN
Training Supervision=e...
2021.02
0.117
GDML
Training Supervision=f...
2019.02
0.12
PhysNet
Training Supervision=e...
2019.02
0.12
PhysNet-ens5
Training Supervision=e...
2019.02
0.12
sGDML
Training Supervision=f...
2021.02
0.12
DimeNet
Training Supervision=e...
2021.02
0.122
PhysNet
Training Supervision=e...
2021.02
0.142
SchNet
Training Supervision=e...
2021.02
0.16
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