Conformer ensemble generation on QM9 GEOM (test)
0.9152COV-R MeanGEOMOL
Evaluation Results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| GEOMOLs=5, FF fine-tuning=false2021.06 | 0.9152 | 1 | 0.225 | 0.193 | 0.8671 | 1 | 0.27 | 0.241 | |
| OMEGA (C)FF fine-tuning=false2021.06 | 0.8551 | 1 | 0.177 | 0.126 | 0.8286 | 1 | 0.224 | 0.186 | |
| RDKit/ETKDGFF fine-tuning=false2021.06 | 0.8513 | 1 | 0.235 | 0.199 | 0.868 | 1 | 0.232 | 0.205 | |
| GraphDG (ML)FF fine-tuning=false2021.06 | 0.7466 | 1 | 0.373 | 0.337 | 0.6303 | 0.776 | 0.45 | 0.404 | |
| CGCF (ML)FF fine-tuning=false2021.06 | 0.6947 | 0.9615 | 0.425 | 0.374 | 0.382 | 0.3333 | 0.711 | 0.695 |