De novo molecule generation from MS/MS spectrum 벤치마크
De novo molecule generation from MS/MS spectrum on MassSpecGym
Top-1 Accuracy
- 2024-10-30 — Random chemical generation: Top-1 Accuracy 0.0
| Rank | Model | Top-1 Accuracy | Top-1 MCES | Top-1 Tanimoto | Top-10 Accuracy | Top-10 MCES | Top-10 Tanimoto | Paper | Code | Year |
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | Random chemical generation | 0.00 | 28.59 | 0.07 | 0.00 | 25.72 | 0.10 | MassSpecGym: A benchmark for the discovery and identification of molecules | pluskal-lab/massspecgym | 2024 |
| 1 | SELFIES Transformer | 0.00 | 33.28 | 0.10 | 0.00 | 21.84 | 0.15 | MassSpecGym: A benchmark for the discovery and identification of molecules | pluskal-lab/massspecgym | 2024 |
| 1 | SMILES Transformer | 0.00 | 53.80 | 0.07 | 0.00 | 21.97 | 0.17 | MassSpecGym: A benchmark for the discovery and identification of molecules | pluskal-lab/massspecgym | 2024 |