Molecule Generation on QM9 (test) (Property MAE and Validity)
0.48MAE (HOMO)CoPHo*DiGress
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| CoPHo*DiGressstrategy=Both controllers at every step2025.12 | 0.48 | 0.93 | 0.86 | 95.2 | |
| CoPHo+DiGressstrategy=CoPHo first and DiGress second2025.12 | 0.49 | 0.84 | 0.83 | 96.6 | |
| DiGress2025.12 | 0.56 | 0.81 | 0.87 | 96.8 | |
| CoPHo2025.12 | 0.64 | 1.24 | 1.07 | 97.2 | |
| DiGress+CoPHostrategy=DiGress guidance for the first 50% of diffusion steps and CoPHo for the remaining steps2025.12 | 0.64 | 1.44 | 0.94 | 97.6 | |
| Uncondition2025.12 | 0.93 | 1.71 | 1.34 | 95.4 |