Molecule3D
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Molecular Property Prediction | Molecule3D (scaffold) | MAE0.1174 | 9 | |
| Molecular Property Prediction | Molecule3D (random) | MAE0.0301 | 9 | |
| Equilibrium state prediction | Molecule3D Scaffold Split (test) | D-MAE0.341 | 8 | |
| Equilibrium state prediction | Molecule3D Scaffold Split (val) | D-MAE0.335 | 8 | |
| Equilibrium State Prediction | Molecule3D Random Split (test) | D-MAE0.376 | 8 | |
| Equilibrium State Prediction | Molecule3D Random Split (val) | D-MAE0.374 | 8 | |
| HOMO-LUMO gap prediction | Molecule3D (scaffold) | MAE0.1182 | 5 | |
| HOMO-LUMO gap prediction | Molecule3D (random) | MAE0.0301 | 5 |
Showing 8 of 8 rows