Molecular Property Prediction on MD17 Naphthalene (1k train points)
0.04Force MAE (kcal/mol/Å)NEQUIP
Evaluation results
| Method | Links | ||
|---|---|---|---|
| NEQUIPNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.04 | 0.11 | |
| GEMNETQNumber of parameters=2.2M, Neighbor scaling=O(m²)2022.05 | 0.051 | — | |
| SO3KRATESNumber of parameters=700k, Neighbor scaling=O(m)2022.05 | 0.074 | 0.115 | |
| PAINNNumber of parameters=600k, Neighbor scaling=O(m)2022.05 | 0.083 | 0.117 | |
| NEWTONNETNumber of parameters=500k, Neighbor scaling=O(m)2022.05 | 0.084 | 0.118 | |
| SPOOKYNETNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.089 | 0.116 | |
| DIMENETNumber of parameters=1.9M, Neighbor scaling=O(m²)2022.05 | 0.215 | 0.122 |