Molecular Property Prediction on 3BPA 300 K v1 (test)
3Energy RMSE (meV)MACE
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| MACEL (Equivariant Order)=2, Implementation=mace code2022.06 | 3 | 8.8 | 24.3 | |
| NequIPL (Equivariant Order)=3, Implementation=mace code2022.06 | 3.1 | 11.3 | 103.5 | |
| BOTNetL (Equivariant Order)=3, Implementation=mace code2022.06 | 3.1 | 11 | 101.2 | |
| NequIPL (Equivariant Order)=3, Implementation=nequip [5]2022.06 | 3.3 | 10.8 | — | |
| MACEL (Equivariant Order)=1, Implementation=mace code2022.06 | 3.4 | 10.3 | 17.5 | |
| AllegroL (Equivariant Order)=3, Implementation=allegro [36]2022.06 | 3.84 | 12.98 | — | |
| MACEL (Equivariant Order)=0, Implementation=mace code2022.06 | 4.5 | 14.6 | 10.5 |