Molecules
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Heterogeneous Conditional Molecular Generation | 10K Molecules Drug-related task set | Validity100 | 14 | |
| Ground-state energy calculation | Larger molecules | Ground-state Energy (Ha)-284.4328 | 10 | |
| Molecular Property Manipulation | 1,000 unseen molecules (test) | Ranking1 | 9 | |
| Graph-level Anomaly Detection | MOLECULES | AUC74.22 | 8 | |
| Retrosynthetic Planning | 180 Molecules (test) | Success Rate (Iter 100)85 | 7 | |
| Molecular Property Prediction | Molecules OOD-Comp | Total Energy1.35 | 4 |
Showing 6 of 6 rows