Molecular Property Prediction on MD17 Ethanol (1k train)
0.088Force MAE (kcal/mol/Å)GEMNETQ
Evaluation results
| Method | Links | ||
|---|---|---|---|
| GEMNETQNumber of parameters=2.2M, Neighbor scaling=O(m²)2022.05 | 0.088 | — | |
| NEQUIPNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.09 | 0.05 | |
| SPOOKYNETNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.094 | 0.052 | |
| SO3KRATESNumber of parameters=700k, Neighbor scaling=O(m)2022.05 | 0.096 | 0.052 | |
| NEWTONNETNumber of parameters=500k, Neighbor scaling=O(m)2022.05 | 0.211 | 0.061 | |
| DIMENETNumber of parameters=1.9M, Neighbor scaling=O(m²)2022.05 | 0.23 | 0.064 | |
| PAINNNumber of parameters=600k, Neighbor scaling=O(m)2022.05 | 0.23 | 0.063 |