Metric: Top-1 MCES (higher is better)
| # | Model↕ | Top-1 MCES▼ | Extra Data | Paper | Date↕ | Code |
|---|---|---|---|---|---|---|
| 1 | SMILES Transformer | 79.39 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 2 | Spec2Mol | 45.89 | No | MADGEN: Mass-Spec attends to De Novo Molecular g... | 2025-01-03 | Code |
| 3 | MIST + MSNovelist | 45.55 | Yes | - | - | - |
| 4 | SELFIES Transformer | 38.88 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 5 | Spec2Mol | 37.76 | No | DiffMS: Diffusion Generation of Molecules Condit... | 2025-02-13 | Code |
| 6 | MIST + Neuraldecipher | 33.19 | Yes | - | - | - |
| 7 | Madgen | 27.47 | No | MADGEN: Mass-Spec attends to De Novo Molecular g... | 2025-01-03 | Code |
| 8 | Random chemical generation | 21.11 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 9 | DiffMS | 18.45 | Yes | DiffMS: Diffusion Generation of Molecules Condit... | 2025-02-13 | Code |