Molecular Conformation Generation on GEOM-Drugs
96.5COV-R (%)ENBP
Evaluation Results
| Method | Links | |||||||
|---|---|---|---|---|---|---|---|---|
| ENBPGen. Budget (C)=2002026.06 | 96.5 | — | — | — | — | 0.38 | 1.25 | |
| ENBPGen. Budget (C)=1002026.06 | 94.8 | — | — | — | — | 0.445 | 0.85 | |
| ENBPGen. Budget (C)=502026.06 | 90.5 | — | — | — | — | 0.51 | 0.65 | |
| Torsional Diff.Gen. Budget (C)=2002026.06 | 88.4 | — | — | — | — | 0.65 | 170.4 | |
| Torsional Diff.Gen. Budget (C)=1002026.06 | 84.6 | — | — | — | — | 0.72 | 85.2 | |
| ENBPGen. Budget (C)=102026.06 | 82.4 | — | — | — | — | 0.62 | 0.45 | |
| GeoDiffGen. Budget (C)=2002026.06 | 81.5 | — | — | — | — | 0.84 | 249 | |
| Torsional Diff.Gen. Budget (C)=502026.06 | 78.5 | — | — | — | — | 0.81 | 42.6 | |
| GeoDiffGen. Budget (C)=1002026.06 | 75.2 | — | — | — | — | 0.91 | 124.5 | |
| GeoDiffGen. Budget (C)=502026.06 | 68.4 | — | — | — | — | 1.02 | 62.25 | |
| Torsional Diff.Gen. Budget (C)=102026.06 | 67.2 | — | — | — | — | 0.945 | 8.52 | |
| ConfGNNGen. Budget (C)=2002026.06 | 64.2 | — | — | — | — | 1.05 | 0.35 | |
| GeoDiffGen. Budget (C)=102026.06 | 58.6 | — | — | — | — | 1.15 | 12.45 | |
| ConfGNNGen. Budget (C)=1002026.06 | 58.6 | — | — | — | — | 1.15 | 0.28 | |
| GeoMolGen. Budget (C)=2002026.06 | 58.5 | — | — | — | — | 1.28 | 0.25 | |
| GeoMolGen. Budget (C)=1002026.06 | 52.4 | — | — | — | — | 1.38 | 0.18 | |
| ConfGNNGen. Budget (C)=502026.06 | 51.2 | — | — | — | — | 1.28 | 0.22 | |
| GeoMolGen. Budget (C)=502026.06 | 45.8 | — | — | — | — | 1.45 | 0.15 | |
| ConfGNNGen. Budget (C)=102026.06 | 39.5 | — | — | — | — | 1.482 | 0.18 | |
| GeoMolGen. Budget (C)=102026.06 | 34.2 | — | — | — | — | 1.624 | 0.12 | |
| CVGAETrain data=Drugs2024.05 | — | 0 | 0 | 3.0702 | 2.9937 | — | — | |
| GeoDiffTrain data=QM92024.05 | — | 7.99 | 0 | 2.7704 | 2.3297 | — | — | |
| GraphDGTrain data=Drugs2024.05 | — | 8.27 | 0 | 1.9722 | 1.9845 | — | — | |
| SubGDiffTrain data=QM92024.05 | — | 24.01 | 9.93 | 1.6128 | 1.5819 | — | — |