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Benchmarks
Force Prediction on MD17 Toluene
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0.03
MAE (kcal/mol/Å)
PhysNet
0.0084
0.1542
0.3
0.4458
Feb 22, 2019
Jun 21, 2019
Oct 18, 2019
Feb 14, 2020
Jun 12, 2020
Oct 9, 2020
Feb 5, 2021
MAE (kcal/mol/Å)
Updated 4d ago
Evaluation Results
Method
Method
Links
MAE (kcal/mol/Å)
PhysNet
Training Supervision=e...
2019.02
0.03
PhysNet-ens5
Training Supervision=e...
2019.02
0.03
GDML
Training Supervision=f...
2019.02
0.05
SchNet
Training Supervision=e...
2019.02
0.09
PaiNN
Training Supervision=f...
2021.02
0.094
NequIP
Training Supervision=f...
2021.02
0.101
PaiNN
Training Supervision=e...
2021.02
0.102
sGDML
Training Supervision=f...
2021.02
0.14
PhysNet
Training Supervision=e...
2021.02
0.191
FCHL19
Training Supervision=e...
2021.02
0.203
DimeNet
Training Supervision=e...
2021.02
0.216
SchNet
Training Supervision=e...
2021.02
0.57
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