De novo molecule generation on MassSpecGym
1Validity RateDiffMS
Evaluation results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| DiffMSFine-tuning epochs=152025.02 | 1 | 0.1241 | 0.0378 | 0.3247 | 0.0673 | |
| MIST + MSNovelist2025.02 | 0.9858 | 0.0066 | 0 | 0.0192 | 0 | |
| MIST + NeuralDecipher2025.02 | 0.8178 | 0.0029 | 0.0001 | 0.0039 | 0.0009 | |
| Spec2Mol2025.02 | 0.685 | 0 | 0 | 0 | 0 |