Molecular Property Prediction on MD17 Malondialdehyde 1k (train)
0.13Force MAE (kcal/mol/Å)NEQUIP
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| NEQUIPNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.13 | 0.08 | |
| SO3KRATESNumber of parameters=700k, Neighbor scaling=O(m)2022.05 | 0.147 | 0.077 | |
| GEMNETQNumber of parameters=2.2M, Neighbor scaling=O(m²)2022.05 | 0.159 | — | |
| SPOOKYNETNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.167 | 0.079 | |
| PAINNNumber of parameters=600k, Neighbor scaling=O(m)2022.05 | 0.319 | 0.091 | |
| NEWTONNETNumber of parameters=500k, Neighbor scaling=O(m)2022.05 | 0.323 | 0.096 | |
| DIMENETNumber of parameters=1.9M, Neighbor scaling=O(m²)2022.05 | 0.383 | 0.104 |