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Benchmarks
Molecular Property Prediction on MD17 Ethanol
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0.109
MAE Forces (kcal/mol/Å)
ET
0.09776
0.17363
0.2495
0.32537
Feb 5, 2022
MAE Forces (kcal/mol/Å)
MAE Energy (kcal/mol)
Updated 4d ago
Evaluation Results
Method
Method
Links
MAE Forces (kcal/mol/Å)
MAE Energy (kcal/mol)
ET
Training Samples=1000,...
2022.02
0.109
0.052
PhysNet
Training Samples=1000
2022.02
0.16
0.059
NequIP
Training Samples=1000
2022.02
0.208
-
PaiNN
Training Samples=1000
2022.02
0.224
0.064
DimeNet
Training Samples=1000
2022.02
0.23
0.064
SchNet
Training Samples=1000
2022.02
0.39
0.08
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