Metric: Top-10 MCES (higher is better)
| # | Model↕ | Top-10 MCES▼ | Extra Data | Paper | Date↕ | Code |
|---|---|---|---|---|---|---|
| 1 | SMILES Transformer | 52.13 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 2 | Spec2Mol | 32.6 | No | MADGEN: Mass-Spec attends to De Novo Molecular g... | 2025-01-03 | Code |
| 3 | MIST + Neuraldecipher | 31.89 | Yes | - | - | - |
| 4 | MIST + MSNovelist | 30.13 | Yes | - | - | - |
| 5 | Spec2Mol | 29.4 | No | DiffMS: Diffusion Generation of Molecules Condit... | 2025-02-13 | Code |
| 6 | SELFIES Transformer | 26.87 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 7 | Random chemical generation | 18.25 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 8 | Madgen | 16.84 | No | MADGEN: Mass-Spec attends to De Novo Molecular g... | 2025-01-03 | Code |
| 9 | DiffMS | 14.73 | Yes | DiffMS: Diffusion Generation of Molecules Condit... | 2025-02-13 | Code |