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Molecular Property Prediction on MD17 Toluene
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0.067
MAE Forces (kcal/mol/Å)
ET
0.04688
0.18269
0.3185
0.45431
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
0.067
0.074
PaiNN
Training Samples=1000
2022.02
0.094
0.095
NequIP
Training Samples=1000
2022.02
0.101
-
PhysNet
Training Samples=1000
2022.02
0.191
0.1
DimeNet
Training Samples=1000
2022.02
0.216
0.102
SchNet
Training Samples=1000
2022.02
0.57
0.12
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