Conformer Ensemble Generation on GEOM-QM9 (test)
91.52COV-R MeanGeoMol
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| GeoMolThreshold (s)=5, FF fine-tuning=false2021.06 | 91.52 | 100 | 0.225 | 0.193 | 86.71 | 100 | 0.27 | 0.241 | |
| GEOMOLs=5.00, Fine-tuning=FF2021.06 | 89.37 | 100 | 0.201 | 0.157 | 91.92 | 100 | 0.173 | 0.124 | |
| GraphDGType=ML, Fine-tuning=FF2021.06 | 88.7 | 100 | 0.21 | 0.165 | 90.14 | 100 | 0.185 | 0.129 | |
| OMEGAType=C, Fine-tuning=FF2021.06 | 85.73 | 100 | 0.177 | 0.126 | 83.08 | 100 | 0.224 | 0.186 | |
| OMEGAType=Commercial (C), FF fine-tuning=false2021.06 | 85.51 | 100 | 0.177 | 0.126 | 82.86 | 100 | 0.224 | 0.186 | |
| RDKit/ETKDGFF fine-tuning=false2021.06 | 85.13 | 100 | 0.235 | 0.199 | 86.8 | 100 | 0.232 | 0.205 | |
| RDKit/ETKDGFine-tuning=FF2021.06 | 83.48 | 100 | 0.219 | 0.172 | 89.78 | 100 | 0.16 | 0.116 | |
| CGCFType=ML, Fine-tuning=FF2021.06 | 75.45 | 100 | 0.313 | 0.246 | 50.29 | 50 | 0.518 | 0.52 | |
| GraphDGType=ML, FF fine-tuning=false2021.06 | 74.66 | 100 | 0.373 | 0.337 | 63.03 | 77.6 | 0.45 | 0.404 | |
| CGCFType=ML, FF fine-tuning=false2021.06 | 69.47 | 96.15 | 0.425 | 0.374 | 38.2 | 33.33 | 0.711 | 0.695 |