De novo structural elucidation on MassSpecGym
22AccuracyFRIGID
Evaluation Results
| Method | Links | |||
|---|---|---|---|---|
| FRIGIDTop-k=10, Chemical formulae knowledge=known2026.04 | 22 | 11.65 | 47 | |
| FRIGIDTop-k=1, Chemical formulae knowledge=known2026.04 | 18.29 | 13.49 | 43 | |
| FRIGID-baseTop-k=10, Chemical formulae knowledge=known2026.04 | 18.19 | 11.95 | 46 | |
| FRIGID-baseTop-k=1, Chemical formulae knowledge=known2026.04 | 16.09 | 15.02 | 41 | |
| MIST + MolForgeTop-k=10, Chemical formulae knowledge=known, Implementation=Authors' implementation2026.04 | 14.48 | 17.88 | 41 | |
| MIST + MolForgeTop-k=1, Chemical formulae knowledge=known, Implementation=Authors' implementation2026.04 | 10.73 | 22.15 | 37 | |
| FOAM (DiffMS + PubChem)Top-k=10, Chemical formulae knowledge=known2026.04 | 10.28 | 6.06 | 53 | |
| DiffMSTop-k=10, Chemical formulae knowledge=known2026.04 | 4.25 | 11.68 | 39 | |
| DiffMSTop-k=1, Chemical formulae knowledge=known2026.04 | 2.3 | 13.96 | 28 | |
| MADGENTop-k=10, Chemical formulae knowledge=known2026.04 | 1.54 | 16.84 | 26 | |
| FOAM (DiffMS + PubChem)Top-k=1, Chemical formulae knowledge=known2026.04 | 1.5 | 12.21 | 35 | |
| MADGENTop-k=1, Chemical formulae knowledge=known2026.04 | 1.31 | 27.47 | 20 | |
| MS-BARTTop-k=10, Chemical formulae knowledge=known2026.04 | 1.11 | 15.12 | 28 | |
| MS-BARTTop-k=1, Chemical formulae knowledge=known2026.04 | 1.07 | 16.47 | 23 | |
| MIST + MSNovelistTop-k=1, Chemical formulae knowledge=known2026.04 | 0 | 39.84 | 6 | |
| MIST + MSNovelistTop-k=10, Chemical formulae knowledge=known2026.04 | 0 | 18.83 | 15 | |
| Spec2MolTop-k=1, Chemical formulae knowledge=known2026.04 | 0 | 36.78 | 12 | |
| Spec2MolTop-k=10, Chemical formulae knowledge=known2026.04 | 0 | 36.02 | 16 | |
| MIST + NeuraldecipherTop-k=1, Chemical formulae knowledge=known2026.04 | 0 | 22.93 | 14 | |
| MIST + NeuraldecipherTop-k=10, Chemical formulae knowledge=known2026.04 | 0 | 21.76 | 16 |