Multi-Property Targeting (Cv / μ) on QM9
0.45MAE (Cv)EGD
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| EGDBackbone=EDM, Ablation=w/o CO2025.05 | 0.45 | 0.31 | |
| EGDBackbone=EDM2025.05 | 0.57 | 0.07 | |
| EGDBackbone=GeoLDM, Ablation=w/o CO2025.05 | 0.64 | 0.28 | |
| EGDBackbone=GeoLDM2025.05 | 0.69 | 0.09 | |
| EEGSDEBackbone=GeoLDM2025.05 | 0.98 | 0.91 | |
| EEGSDEBackbone=EDM2025.05 | 0.98 | 0.91 | |
| Top-NBackbone=EDM, Sampling Strategy=SE, Base=True2025.05 | 1.08 | 1.16 | |
| Top-NBackbone=GeoLDM, Sampling Strategy=SR2025.05 | 1.21 | 0.34 | |
| Top-NBackbone=GeoLDM, Sampling Strategy=SE, Base=True2025.05 | 1.23 | 1.12 | |
| Top-NBackbone=EDM, Sampling Strategy=SR2025.05 | 1.32 | 0.35 | |
| MUDMBackbone=GeoLDM2025.05 | 1.47 | 0.69 | |
| MUDMBackbone=EDM2025.05 | 1.47 | 0.69 | |
| EGDBackbone=GeoLDM, Ablation=w/o MT2025.05 | 1.67 | 0.29 | |
| EGDBackbone=EDM, Ablation=w/o MT2025.05 | 1.83 | 0.82 |