GEOM
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| 3D Molecule Generation | GEOM-Drugs | Atom. Stability99.9 | 21 | |
| Unconditional 3D Molecular Generation | GEOM (test) | Atom Stability88.1 | 13 | |
| de novo 3D molecule generation | GEOM-Drugs | FCD3D13.67 | 9 | |
| Molecular Generation | GEOM Drugs | Validity100 | 9 | |
| 3D Molecular Generation | GEOM (test) | Trajectory Length (Steps)1,000 | 6 | |
| Molecular Generation | GEOM Drugs (test) | Atom Stability99.8 | 4 | |
| Molecular Conformation Generation | GEOM-Drugs | COV-R Mean24.01 | 4 | |
| Unconditional molecule generation | GEOM | Mol Stability Score84.5 | 3 | |
| Molecule Generation | GEOM Drugs | NLL-137.1 | 3 | |
| Conformer Generation | GEOM-XL | AMR Recall Mean2.05 | 3 | |
| 3D Molecular Prefix Completion | GEOM | Atom Stable0.811 | 2 |
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