Metric: Top-10 Tanimoto (higher is better)
| # | Model↕ | Top-10 Tanimoto▼ | Extra Data | Paper | Date↕ | Code |
|---|---|---|---|---|---|---|
| 1 | DiffMS | 0.39 | Yes | DiffMS: Diffusion Generation of Molecules Condit... | 2025-02-13 | Code |
| 2 | Spec2Mol | 0.28 | No | MADGEN: Mass-Spec attends to De Novo Molecular g... | 2025-01-03 | Code |
| 3 | Madgen | 0.26 | No | MADGEN: Mass-Spec attends to De Novo Molecular g... | 2025-01-03 | Code |
| 4 | MIST + Neuraldecipher | 0.16 | Yes | - | - | - |
| 5 | Spec2Mol | 0.16 | No | DiffMS: Diffusion Generation of Molecules Condit... | 2025-02-13 | Code |
| 6 | MIST + MSNovelist | 0.15 | Yes | - | - | - |
| 7 | SELFIES Transformer | 0.13 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 8 | Random chemical generation | 0.11 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 9 | SMILES Transformer | 0.1 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |