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Molecular Property Prediction on MD17 Salicylic Acid
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0.129
MAE Forces (kcal/mol/Å)
ET
0.10016
0.29483
0.4895
0.68417
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
0.129
0.093
PaiNN
Training Samples=1000
2022.02
0.195
0.116
NequIP
Training Samples=1000
2022.02
0.238
-
PhysNet
Training Samples=1000
2022.02
0.337
0.126
DimeNet
Training Samples=1000
2022.02
0.374
0.134
SchNet
Training Samples=1000
2022.02
0.85
0.2
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