Conformer ensemble generation on GEOM-DRUGS (test)
91.34Coverage R Mean (%)GEOMOL
Evaluation Results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| GEOMOLNoise scale (s)=3.00, FF fine-tuning=true2021.06 | 91.34 | 100 | 0.683 | 0.663 | 79.64 | 92.46 | 0.841 | 0.756 | |
| CGCFModel Type=ML, FF fine-tuning=true2021.06 | 91.25 | 100 | 0.723 | 0.702 | 63.86 | 70.43 | 1.096 | 1.055 | |
| GeoMolThreshold (s)=9.5, FF fine-tuning=false2021.06 | 86.07 | 98.06 | 0.846 | 0.82 | 71.78 | 83.77 | 1.039 | 0.982 | |
| GraphDGModel Type=ML, FF fine-tuning=true2021.06 | 85.33 | 100 | 0.859 | 0.831 | 62.65 | 69.45 | 1.162 | 1.121 | |
| GeoMolThreshold (s)=5, FF fine-tuning=false2021.06 | 82.43 | 95.1 | 0.862 | 0.837 | 78.52 | 94.4 | 0.933 | 0.856 | |
| OMEGAType=Commercial (C), FF fine-tuning=false2021.06 | 81.64 | 97.25 | 0.851 | 0.771 | 77.18 | 96.15 | 0.951 | 0.854 | |
| OMEGAModel Type=C, FF fine-tuning=true2021.06 | 80.82 | 94.74 | 0.84 | 0.755 | 81.79 | 100 | 0.804 | 0.684 | |
| GEOMOLNoise scale (s)=0.25, FF fine-tuning=true2021.06 | 80.73 | 92.01 | 0.863 | 0.809 | 86.12 | 100 | 0.751 | 0.616 | |
| RDKit/ETKDGFF fine-tuning=true2021.06 | 77.22 | 87.62 | 0.886 | 0.837 | 75.98 | 93.86 | 0.911 | 0.803 | |
| RDKit/ETKDGFF fine-tuning=false2021.06 | 68.78 | 76.04 | 1.042 | 0.982 | 71.06 | 88.24 | 1.036 | 0.943 | |
| CGCFType=ML, FF fine-tuning=false2021.06 | 54.35 | 56.74 | 1.248 | 1.224 | 24.48 | 15 | 1.837 | 1.829 | |
| GraphDGType=ML, FF fine-tuning=false2021.06 | 10.37 | 0 | 1.95 | 1.933 | 3.98 | 0 | 2.42 | 2.42 |