GEOM-QM9
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Conformer Generation | GEOM-QM9 δ = 0.5Å (test) | Recall COV Mean96.7 | 39 | |
| Molecular Conformation Generation | GEOM-QM9 delta = 0.5Å | COV-R Mean (%)90.08 | 13 | |
| Molecule conformer generation | GEOM-QM9 (test) | Coverage Recall Mean96.7 | 10 | |
| Conformer ensemble generation | GEOM-QM9 (test) | COV-R Mean91.52 | 10 | |
| Conformation Generation | GEOM-QM9 | Mean COV-R90.91 | 8 | |
| Conformer Generation | GEOM-QM9 molecular system C#C[C@H](C=O)CCC (test) | Energy (kcal/mol)0.3175 | 6 |
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