De novo molecule generation on NPLIB1
100Validity RateDiffMS
Evaluation results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| DiffMSFine-tuning epochs=502025.02 | 100 | 27.4 | 12.83 | 46.45 | 22.04 | |
| MIST + MSNovelist2025.02 | 98.6 | 32.9 | 11.78 | 44.79 | 19.02 | |
| MIST + NeuralDecipher2025.02 | 91.11 | 29.3 | 7.33 | 41.39 | 12.82 | |
| Spec2Mol2025.02 | 66.5 | 0 | 0 | 0 | 0 |