Energy and Force Prediction on rMD17 Aspirin
10.8Energy MAE (meV)MACE
Evaluation results
| Method | Links | ||
|---|---|---|---|
| MACETraining size=50 molecules, Training mode=Pruning (50%)2026.05 | 10.8 | 26.4 | |
| PACETraining size=50 molecules, Training mode=From scratch2026.05 | 15.7 | 37.4 | |
| MACETraining size=50 molecules, Training mode=From scratch2026.05 | 17 | 43.9 | |
| NequIPTraining size=50 molecules, Training mode=From scratch2026.05 | 19.5 | 52 | |
| ACETraining size=50 molecules, Training mode=From scratch2026.05 | 26.2 | 63.8 |