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Molecular Property Prediction on MD17 Malondialdehyde
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0.169
MAE Forces (kcal/mol/Å)
ET
0.14936
0.28193
0.4145
0.54707
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
0.169
0.077
PhysNet
Training Samples=1000
2022.02
0.319
0.094
PaiNN
Training Samples=1000
2022.02
0.319
0.091
NequIP
Training Samples=1000
2022.02
0.337
-
DimeNet
Training Samples=1000
2022.02
0.383
0.104
SchNet
Training Samples=1000
2022.02
0.66
0.13
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