De novo structural elucidation on NPLIB1 (test)
44.7Top-1 AccuracyMSFlow
Evaluation results
| Method | Links | ||||||
|---|---|---|---|---|---|---|---|
| MSFlowImplementation=Our implementation, Conditioning=CDDD embeddings2026.02 | 44.7 | 3.79 | 72 | 58.53 | 2.46 | 82 | |
| MIST + CDDD decoderImplementation=Our implementation, Conditioning=CDDD embeddings2026.02 | 40.97 | 6.62 | 70 | — | — | — | |
| MSFlow (ECFP)Implementation=Our implementation, Conditioning=Morgan fingerprints (ECFP)2026.02 | 12.95 | 8.84 | 53 | 19.42 | 6.61 | 61 | |
| FlowMS2026.03 | 9.15 | 9.32 | 46 | 12.05 | 7.96 | 51 | |
| DiffMS2025.02 | 8.34 | 11.95 | 35 | 15.44 | 9.23 | 47 | |
| DiffMSSource=Bohde et al.2026.02 | 8.34 | 11.95 | 35 | 15.44 | 9.23 | 47 | |
| DiffMS2026.03 | 8.34 | 11.95 | 35 | 15.44 | 9.23 | 47 | |
| MS-BARTSource=Han et al.2026.02 | 7.45 | 9.66 | 44 | 10.99 | 8.31 | 51 | |
| MS-BART2026.03 | 7.45 | 9.66 | 44 | 10.99 | 8.31 | 51 | |
| MIST + MSNovelistimplementation=re-implemented by current paper, beam_search_width=1002025.02 | 5.4 | 14.52 | 34 | 11.04 | 10.23 | 44 | |
| MIST + MSNovelistSource=Bohde et al.2026.02 | 5.4 | 14.52 | 34 | 11.04 | 10.23 | 44 | |
| MIST + MSNovelistreproduced from=DiffMS2026.03 | 5.4 | 14.52 | 34 | 11.04 | 10.23 | 44 | |
| MIST + Neuraldecipherimplementation=new baseline introduced in this paper2025.02 | 2.32 | 12.11 | 35 | 6.11 | 9.91 | 43 | |
| MIST + NeuraldecipherSource=Bohde et al.2026.02 | 2.32 | 12.11 | 35 | 6.11 | 9.91 | 43 | |
| MIST + Neuraldecipherreproduced from=DiffMS2026.03 | 2.32 | 12.11 | 35 | 6.11 | 9.91 | 43 | |
| MADGEN2025.02 | 2.1 | 20.56 | 22 | 2.39 | 12.64 | 27 | |
| MADGENSource=Bohde et al.2026.02 | 2.1 | 20.56 | 22 | 2.39 | 12.64 | 27 | |
| MADGEN2026.03 | 2.1 | 20.56 | 22 | 2.39 | 12.64 | 27 | |
| Spec2Molimplementation=re-implemented by current paper, spectral_channels=12025.02 | 0 | 27.82 | 12 | 0 | 23.13 | 16 | |
| Spec2MolSource=Bohde et al.2026.02 | 0 | 27.82 | 12 | 0 | 23.13 | 16 | |
| Spec2Molreproduced from=DiffMS2026.03 | 0 | 27.82 | 12 | 0 | 23.13 | 16 |