Molecular Property Prediction on MD17 Aspirin 1k (train)
0.19Force MAENEQUIP
Evaluation results
| Method | Links | ||
|---|---|---|---|
| NEQUIPNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.19 | 0.13 | |
| GEMNETQNumber of parameters=2.2M, Neighbor scaling=O(m²)2022.05 | 0.217 | — | |
| SO3KRATESNumber of parameters=700k, Neighbor scaling=O(m)2022.05 | 0.236 | 0.139 | |
| SPOOKYNETNumber of parameters=3M, Neighbor scaling=O(m)2022.05 | 0.258 | 0.151 | |
| NEWTONNETNumber of parameters=500k, Neighbor scaling=O(m)2022.05 | 0.348 | 0.168 | |
| PAINNNumber of parameters=600k, Neighbor scaling=O(m)2022.05 | 0.371 | 0.159 | |
| DIMENETNumber of parameters=1.9M, Neighbor scaling=O(m²)2022.05 | 0.499 | 0.204 |