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Molecular Property Prediction on MD17 Malondialdehyde 1k (train)
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0.13
Force MAE (kcal/mol/Å)
NEQUIP
0.11988
0.18819
0.2565
0.32481
May 28, 2022
Force MAE (kcal/mol/Å)
Energy MAE (kcal/mol)
Updated 4d ago
Evaluation Results
Method
Method
Links
Force MAE (kcal/mol/Å)
Energy MAE (kcal/mol)
NEQUIP
Number of parameters=3...
2022.05
0.13
0.08
SO3KRATES
Number of parameters=7...
2022.05
0.147
0.077
GEMNETQ
Number of parameters=2...
2022.05
0.159
-
SPOOKYNET
Number of parameters=3...
2022.05
0.167
0.079
PAINN
Number of parameters=6...
2022.05
0.319
0.091
NEWTONNET
Number of parameters=5...
2022.05
0.323
0.096
DIMENET
Number of parameters=1...
2022.05
0.383
0.104
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