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Benchmarks
Molecular Property Prediction on MD17 Ethanol (1k train)
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0.088
Force MAE (kcal/mol/Å)
GEMNETQ
0.08232
0.12066
0.159
0.19734
May 28, 2022
Force MAE (kcal/mol/Å)
Energy MAE (kcal/mol)
Updated 1mo ago
Evaluation Results
Method
Method
Links
Force MAE (kcal/mol/Å)
Energy MAE (kcal/mol)
GEMNETQ
Number of parameters=2...
2022.05
0.088
-
NEQUIP
Number of parameters=3...
2022.05
0.09
0.05
SPOOKYNET
Number of parameters=3...
2022.05
0.094
0.052
SO3KRATES
Number of parameters=7...
2022.05
0.096
0.052
NEWTONNET
Number of parameters=5...
2022.05
0.211
0.061
DIMENET
Number of parameters=1...
2022.05
0.23
0.064
PAINN
Number of parameters=6...
2022.05
0.23
0.063
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