Molecule Retrieval on MassSpecGym Formula Split
61.3Recall@1MSAlign
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| MSAlignformula_known=true, post_processing_filter=true2026.05 | 61.3 | 82 | 93 | |
| MSAlignformula_known=false2026.05 | 53.8 | 73.1 | 87.1 | |
| GLACIERCF Usage=w/ CF2026.06 | 49.88 | 78.13 | 90.75 | |
| GLACIERCF Usage=w/o CF2026.06 | 48.49 | 76.56 | 90.6 | |
| MISTformula_known=true2026.05 | 46.8 | 66.1 | 79.3 | |
| ICEBERG 2.02026.06 | 44.35 | 73.57 | 89.45 | |
| Emb-Cosformula_known=false2026.05 | 41.2 | 63.4 | 79.6 | |
| MARASON2026.06 | 34.03 | 64.04 | 85.39 | |
| FraGNNet2026.06 | 31.93 | 63.2 | 82.7 | |
| FLAREformula_known=true2026.05 | 31.8 | 64.5 | 84.1 | |
| SAILformula_known=false2026.05 | 29.5 | 51.3 | 73 | |
| DeepSetsformula_known=false2026.05 | 22.2 | 36.1 | 50.9 | |
| JESTRformula_known=false2026.05 | 20 | 40.5 | 60.9 | |
| FFNformula_known=false2026.05 | 16.9 | 27.8 | 40.4 | |
| NEIMS (FFN)Architecture=FFN2026.06 | 7.62 | 22.7 | 44.12 | |
| NEIMS (GNN)Architecture=GNN2026.06 | 3.63 | 13.55 | 33.77 |