MS/MS spectrum simulation 벤치마크
MS/MS spectrum simulation on MassSpecGym
Cosine Similarity
- 2024-10-30 — FraGNNet: Cosine Similarity 0.52
| Rank | Model | Cosine Similarity | Jensen-Shannon Similarity | Hit Rate @ 1 | Hit Rate @ 5 | Hit Rate @ 20 | Paper | Code | Year |
|---|---|---|---|---|---|---|---|---|---|
| 1 | FraGNNet | 0.52 | 0.47 | 46.64 | 72.56 | 83.58 | MassSpecGym: A benchmark for the discovery and identification of molecules | pluskal-lab/massspecgym | 2024 |
| 2 | FFN Fingerprint | 0.25 | 0.24 | 8.44 | 21.43 | 38.57 | MassSpecGym: A benchmark for the discovery and identification of molecules | pluskal-lab/massspecgym | 2024 |
| 3 | GNN | 0.19 | 0.20 | 3.95 | 11.92 | 26.27 | MassSpecGym: A benchmark for the discovery and identification of molecules | pluskal-lab/massspecgym | 2024 |
| 4 | Precursor m/z | 0.15 | 0.15 | 0.38 | 1.72 | 7.17 | MassSpecGym: A benchmark for the discovery and identification of molecules | pluskal-lab/massspecgym | 2024 |