| Paper | Code | Top-1 Accuracy | Top-1 MCES | Top-1 Tanimoto | Top-10 Accuracy | Top-10 MCES | Top-10 Tanimoto | ModelName | ReleaseDate |
|---|---|---|---|---|---|---|---|---|---|
| DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra | ✓ Link | 2.3 | 18.45 | 0.28 | 4.25 | 14.73 | 0.39 | DiffMS | 2025-02-13 |
| MADGEN: Mass-Spec attends to De Novo Molecular generation | ✓ Link | 1.31 | 27.47 | 0.20 | 1.54 | 16.84 | 0.26 | Madgen | 2025-01-03 |
| MassSpecGym: A benchmark for the discovery and identification of molecules | ✓ Link | 0.00 | 21.11 | 0.08 | 0.00 | 18.25 | 0.11 | Random chemical generation | 2024-10-30 |
| []() | 0.00 | 33.19 | 0.14 | 0.00 | 31.89 | 0.16 | MIST + Neuraldecipher | ||
| DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra | ✓ Link | 0.00 | 37.76 | 0.12 | 0.00 | 29.40 | 0.16 | Spec2Mol | 2025-02-13 |
| MassSpecGym: A benchmark for the discovery and identification of molecules | ✓ Link | 0.00 | 38.88 | 0.08 | 0.00 | 26.87 | 0.13 | SELFIES Transformer | 2024-10-30 |
| []() | 0.00 | 45.55 | 0.06 | 0.00 | 30.13 | 0.15 | MIST + MSNovelist | ||
| MADGEN: Mass-Spec attends to De Novo Molecular generation | ✓ Link | 0.00 | 45.89 | 0.19 | 0 | 32.6 | 0.28 | Spec2Mol | 2025-01-03 |
| MassSpecGym: A benchmark for the discovery and identification of molecules | ✓ Link | 0.00 | 79.39 | 0.03 | 0.00 | 52.13 | 0.10 | SMILES Transformer | 2024-10-30 |