GEOM-DRUGS
Benchmarks
| Task Name | Dataset Name | SOTA Result | Trend | |
|---|---|---|---|---|
| Molecule Conformer Generation | GEOM-Drugs δ = 0.75Å (test) | COV-R (mean)84.7 | 30 | |
| Molecule Generation | GEOM-DRUGS | A87.2 | 18 | |
| Ground-State Conformation Prediction | GEOM-Drugs (test) | MAE (Distance)0.644 | 13 | |
| Conformer ensemble generation | GEOM-DRUGS (test) | Coverage R Mean (%)91.34 | 12 | |
| Energy Profile Prediction | GEOM-Drugs (test) | W1 Distance0.2454 | 10 | |
| Molecule Generation | GEOM-DRUGS 10,000 sampled molecules (test) | PoseBusters Validity94.1 | 6 | |
| Torsional Boltzmann density sampling | GEOM-DRUGS 3-7 rotatable bonds (test) | ESS (1000 K)11.42 | 6 | |
| Conformer Generation | GEOM-Drugs (test) | Mean Torsional Decorrelation Time (ps)5.2 | 5 | |
| Conformer Generation | GEOM-DRUGS v1 (test) | Recall Coverage Mean72.7 | 5 | |
| Unconditional generation | GEOM-Drugs explicit hydrogens (test) | Mol Stable91.6 | 4 | |
| De-novo molecular design | GEOM-Drugs | Metric- | 0 |
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