Molecular property prediction on MD17 Uracil 1k (train)
0.08Force MAE (kcal/mol/Å)NEQUIP
Evaluation results
| Method | Links | ||
|---|---|---|---|
| NEQUIPNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.08 | 0.1 | |
| GEMNETQNumber of parameters=2.2M, Neighbor scaling=O(m²)2022.05 | 0.104 | — | |
| SO3KRATESNumber of parameters=700k, Neighbor scaling=O(m)2022.05 | 0.111 | 0.103 | |
| SPOOKYNETNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.119 | 0.105 | |
| PAINNNumber of parameters=600k, Neighbor scaling=O(m)2022.05 | 0.14 | 0.104 | |
| NEWTONNETNumber of parameters=500k, Neighbor scaling=O(m)2022.05 | 0.149 | 0.107 | |
| DIMENETNumber of parameters=1.9M, Neighbor scaling=O(m²)2022.05 | 0.301 | 0.115 |