Molecular Retrieval on NIST 2020 (Random split)
53.3Top-1 AccuracyGLACIER
Evaluation Results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| GLACIERAdduct type=[M+H]+, Split=Random, with Chemical Formula=true2026.06 | 53.3 | 71.3 | 80.2 | 84.6 | 87.4 | 89.2 | 90.7 | 91.7 | 92.4 | 93 | |
| GLACIERCF (Counterfactual/Cross-Fitting)=w/ CF2026.06 | 52.5 | 68.6 | 77.4 | 82.2 | 85.7 | — | — | 90.9 | — | 92.5 | |
| ICEBERG 2.0Adduct type=[M+H]+, Split=Random2026.06 | 40 | 61.1 | 72.1 | 79 | 82.9 | 85.9 | 88.1 | 90 | 91.3 | 92.3 | |
| GLACIERCF (Counterfactual/Cross-Fitting)=w/o CF2026.06 | 39 | 57.3 | 68 | 74.1 | 78.5 | — | — | 86.1 | — | 89.2 | |
| ICEBERG 2.02026.06 | 33.5 | 54.9 | 66.2 | 73.3 | 77.7 | — | — | 85.8 | — | 88.9 | |
| MassFormerAdduct type=[M+H]+, Split=Random2026.06 | 25.2 | 42.2 | 53.9 | 61.7 | 67.5 | 72.4 | 76.1 | 79.4 | 82.2 | 84.3 | |
| ICEBERG 1.0Adduct type=[M+H]+, Split=Random2026.06 | 25.1 | 45.4 | 57.6 | 65.4 | 71.1 | 75.3 | 78.3 | 81 | 83.3 | 85 | |
| FraGNNetAdduct type=[M+H]+, Split=Random2026.06 | 23.8 | — | 50.4 | — | 65.2 | — | — | — | — | 83.1 | |
| MassFormer2026.06 | 21.2 | 36 | 46.5 | 53.8 | 59.5 | — | — | 71.5 | — | 76.5 | |
| GrAFF-MSAdduct type=[M+H]+, Split=Random2026.06 | 21.1 | 36.5 | 47.2 | 55.1 | 60.8 | 65.5 | 69 | 72.4 | 75.4 | 77.6 | |
| GrAFF-MS2026.06 | 16.5 | 30.5 | 40.6 | 47.9 | 53.5 | — | — | 65.3 | — | 70.8 | |
| MetFragAdduct type=[M+H]+, Split=Random2026.06 | 10.7 | 19.3 | 26.7 | 31.7 | 37.5 | 41.4 | 45.7 | 49.7 | 53.7 | 56.7 |