De novo structural elucidation on NPLIB1
33.37AccuracyFRIGID
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| FRIGIDTop-k=10, Chemical formulae knowledge=known2026.04 | 33.37 | 5.56 | 64 | |
| FRIGIDTop-k=1, Chemical formulae knowledge=known2026.04 | 25.03 | 7.1 | 58 | |
| FRIGID-baseTop-k=10, Chemical formulae knowledge=known2026.04 | 24.41 | 6.2 | 61 | |
| FRIGID-baseTop-k=1, Chemical formulae knowledge=known2026.04 | 19.8 | 7.88 | 54 | |
| DiffMSTop-k=10, Chemical formulae knowledge=known2026.04 | 15.44 | 8.54 | 47 | |
| MIST + MSNovelistTop-k=10, Chemical formulae knowledge=known2026.04 | 11.04 | 8.57 | 44 | |
| MS-BARTTop-k=10, Chemical formulae knowledge=known2026.04 | 10.99 | 8.31 | 51 | |
| DiffMSTop-k=1, Chemical formulae knowledge=known2026.04 | 8.34 | 10.46 | 35 | |
| MS-BARTTop-k=1, Chemical formulae knowledge=known2026.04 | 7.45 | 9.66 | 44 | |
| MIST + NeuraldecipherTop-k=10, Chemical formulae knowledge=known2026.04 | 6.11 | 8.53 | 43 | |
| MIST + MSNovelistTop-k=1, Chemical formulae knowledge=known2026.04 | 5.4 | 13.1 | 34 | |
| MIST + MolForgeTop-k=10, Chemical formulae knowledge=known, Implementation=Authors' implementation2026.04 | 5.11 | 10.96 | 47 | |
| MADGENTop-k=10, Chemical formulae knowledge=known2026.04 | 2.39 | 12.69 | 27 | |
| MIST + NeuraldecipherTop-k=1, Chemical formulae knowledge=known2026.04 | 2.32 | 10.26 | 35 | |
| MIST + MolForgeTop-k=1, Chemical formulae knowledge=known, Implementation=Authors' implementation2026.04 | 2.24 | 14.16 | 40 | |
| MADGENTop-k=1, Chemical formulae knowledge=known2026.04 | 2.1 | 20.56 | 22 | |
| Spec2MolTop-k=1, Chemical formulae knowledge=known2026.04 | 0 | 48.57 | 12 | |
| Spec2MolTop-k=10, Chemical formulae knowledge=known2026.04 | 0 | 17.58 | 16 |