Molecular Property Prediction on 3BPA 1200 K v1 (test)
29.8Energy RMSE (meV)MACE
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| MACEL (Equivariant Order)=2, Implementation=mace code2022.06 | 29.8 | 62 | |
| MACEL (Equivariant Order)=1, Implementation=mace code2022.06 | 31.7 | 67.8 | |
| MACEL (Equivariant Order)=0, Implementation=mace code2022.06 | 37.1 | 81.6 | |
| NequIPL (Equivariant Order)=3, Implementation=nequip [5]2022.06 | 38.5 | 76.2 | |
| BOTNetL (Equivariant Order)=3, Implementation=mace code2022.06 | 39.1 | 81.1 | |
| NequIPL (Equivariant Order)=3, Implementation=mace code2022.06 | 40.8 | 86.4 | |
| AllegroL (Equivariant Order)=3, Implementation=allegro [36]2022.06 | 42.57 | 82.96 |