Molecular property prediction on MD17 Salicylic Acid 1k (train)
0.09Force MAE (kcal/mol/Å)NEQUIP
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| NEQUIPNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.09 | 0.11 | |
| GEMNETQNumber of parameters=2.2M, Neighbor scaling=O(m²)2022.05 | 0.124 | — | |
| SO3KRATESNumber of parameters=700k, Neighbor scaling=O(m)2022.05 | 0.145 | 0.106 | |
| SPOOKYNETNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.18 | 0.114 | |
| NEWTONNETNumber of parameters=500k, Neighbor scaling=O(m)2022.05 | 0.197 | 0.115 | |
| PAINNNumber of parameters=600k, Neighbor scaling=O(m)2022.05 | 0.209 | 0.114 | |
| DIMENETNumber of parameters=1.9M, Neighbor scaling=O(m²)2022.05 | 0.374 | 0.134 |