Metric: Top-1 Tanimoto (higher is better)
| # | Model↕ | Top-1 Tanimoto▼ | Extra Data | Paper | Date↕ | Code |
|---|---|---|---|---|---|---|
| 1 | DiffMS | 0.28 | Yes | DiffMS: Diffusion Generation of Molecules Condit... | 2025-02-13 | Code |
| 2 | Madgen | 0.2 | No | MADGEN: Mass-Spec attends to De Novo Molecular g... | 2025-01-03 | Code |
| 3 | Spec2Mol | 0.19 | No | MADGEN: Mass-Spec attends to De Novo Molecular g... | 2025-01-03 | Code |
| 4 | MIST + Neuraldecipher | 0.14 | Yes | - | - | - |
| 5 | Spec2Mol | 0.12 | No | DiffMS: Diffusion Generation of Molecules Condit... | 2025-02-13 | Code |
| 6 | Random chemical generation | 0.08 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 7 | SELFIES Transformer | 0.08 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 8 | MIST + MSNovelist | 0.06 | Yes | - | - | - |
| 9 | SMILES Transformer | 0.03 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |