Molecular Generation from Mass Spectra on MassSpecGym
23.89Top-1 AccuracyDualLGD
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| DualLGDtraining=two-stage paradigm2026.05 | 23.89 | 10.11 | 52 | 33.08 | 7.69 | 61 | |
| MBGen2026.05 | 7.58 | 13.25 | 38 | 12.54 | 10.16 | 47 | |
| MSAnchor2026.05 | 2.68 | 16.57 | 32 | 4.67 | 14.12 | 41 | |
| DiffMS2026.05 | 2.3 | 18.45 | 28 | 4.25 | 14.73 | 39 | |
| DiffMScandidates per spectrum=100, beam size=100, fingerprint threshold=0.22026.05 | 2.3 | 18.45 | 28 | 4.25 | 14.73 | 39 | |
| MADGEN2026.05 | 1.31 | 27.47 | 20 | 1.54 | 16.84 | 26 | |
| MADGENcandidates per spectrum=100, beam size=100, fingerprint threshold=0.22026.05 | 1.31 | 27.47 | 20 | 1.54 | 16.84 | 26 | |
| CoRe-Gencandidates per spectrum=100, beam size=100, fingerprint threshold=0.22026.05 | 1.23 | 15.19 | 26 | 2.73 | 13.69 | 33 | |
| MS-BART2026.05 | 1.07 | 16.47 | 23 | 1.11 | 15.12 | 28 | |
| MS-BARTcandidates per spectrum=100, beam size=100, fingerprint threshold=0.22026.05 | 1.07 | 16.47 | 23 | 1.11 | 15.12 | 28 | |
| SMILES Transformer2026.05 | 0 | 79.39 | 3 | 0 | 52.13 | 10 | |
| MIST + MSNovelist2026.05 | 0 | 45.55 | 6 | 0 | 30.13 | 15 | |
| SELFIES Transformer2026.05 | 0 | 38.88 | 8 | 0 | 26.87 | 13 | |
| Spec2Mol2026.05 | 0 | 37.76 | 12 | 0 | 29.4 | 16 | |
| MIST + Neuraldecipher2026.05 | 0 | 33.19 | 14 | 0 | 31.89 | 16 | |
| Random Chemical Generation2026.05 | 0 | 21.11 | 8 | 0 | 18.26 | 11 | |
| SMILES Transformercandidates per spectrum=100, beam size=100, fingerprint threshold=0.22026.05 | 0 | 79.39 | 3 | 0 | 52.13 | 10 | |
| SELFIES Transformercandidates per spectrum=100, beam size=100, fingerprint threshold=0.22026.05 | 0 | 38.88 | 8 | 0 | 26.87 | 13 | |
| Random Generationcandidates per spectrum=100, beam size=100, fingerprint threshold=0.22026.05 | 0 | 21.11 | 8 | 0 | 18.26 | 11 | |
| Spec2Molcandidates per spectrum=100, beam size=100, fingerprint threshold=0.22026.05 | 0 | 37.76 | 12 | 0 | 29.4 | 16 | |
| MIST + NeuralDeciphercandidates per spectrum=100, beam size=100, fingerprint threshold=0.22026.05 | 0 | 33.19 | 14 | 0 | 31.89 | 16 | |
| MIST + MSNovelistcandidates per spectrum=100, beam size=100, fingerprint threshold=0.22026.05 | 0 | 45.55 | 6 | 0 | 30.13 | 15 |