De novo molecule generation from MS/MS spectrum on MassSpecGym
Metric: Top-10 Tanimoto (higher is better)
Metric: Top-10 Tanimoto (higher is better)
| # | Model↕ | Top-10 Tanimoto▼ | Extra Data | Paper | Date↕ | Code |
|---|---|---|---|---|---|---|
| 1 | SMILES Transformer | 0.17 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 2 | SELFIES Transformer | 0.15 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |
| 3 | Random chemical generation | 0.1 | No | MassSpecGym: A benchmark for the discovery and i... | 2024-10-30 | Code |