Molecular Property Prediction on MD17 Toluene (1k train points)
0.05Force MAE (kcal/mol/Å)NEQUIP
Evaluation results
| Method | Links | ||
|---|---|---|---|
| NEQUIPNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.05 | 0.09 | |
| GEMNETQNumber of parameters=2.2M, Neighbor scaling=O(m²)2022.05 | 0.06 | — | |
| SO3KRATESNumber of parameters=700k, Neighbor scaling=O(m)2022.05 | 0.073 | 0.095 | |
| SPOOKYNETNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.087 | 0.094 | |
| NEWTONNETNumber of parameters=500k, Neighbor scaling=O(m)2022.05 | 0.088 | 0.094 | |
| PAINNNumber of parameters=600k, Neighbor scaling=O(m)2022.05 | 0.102 | 0.097 | |
| DIMENETNumber of parameters=1.9M, Neighbor scaling=O(m²)2022.05 | 0.216 | 0.102 |