Ground-State Conformation Prediction on GEOM-Drugs (test)
0.644MAE (Distance)EnFlow
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| EnFlowmode=EnsembleCert, Ensemble Size (M)=50, Steps=502025.12 | 0.644 | 1.263 | 1.163 | |
| EnFlowmode=EnsembleCert, Ensemble Size (M)=50, Steps=52025.12 | 0.703 | 1.331 | 1.312 | |
| EnFlowmode=EnsembleCert, Ensemble Size (M)=5, Steps=502025.12 | 0.714 | 1.296 | 1.338 | |
| EnFlowmode=EnsembleCert, Ensemble Size (M)=5, Steps=52025.12 | 0.745 | 1.361 | 1.422 | |
| ReBindSteps=12025.12 | 0.776 | 1.283 | 1.396 | |
| GraphGPS (LP)Steps=12025.12 | 0.815 | 1.3 | 1.698 | |
| GTMGCSteps=12025.12 | 0.823 | 1.319 | 1.458 | |
| GraphGPS (RW)Steps=12025.12 | 0.879 | 1.399 | 1.768 | |
| Torsional DiffusionSteps=202025.12 | 0.959 | 1.648 | 1.751 | |
| GATv2Steps=12025.12 | 1.042 | 1.662 | 1.901 | |
| RDKit-ETKDGSteps=12025.12 | 1.12 | 2.055 | 1.934 | |
| GINESteps=12025.12 | 1.125 | 1.777 | 2.033 | |
| RDKit-DGSteps=12025.12 | 1.181 | 2.132 | 2.097 |