Molecular retrieval on NIST 2020 (Scaffold)
46Top-1 AccuracyGLACIER
Evaluation Results
| Method | Links | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GLACIERCF (Counterfactual/Cross-Fitting)=w/ CF2026.06 | 46 | 63.6 | 73.1 | 78.8 | 82.6 | — | — | 88.5 | — | 90.7 | — | — | |
| GLACIERAdduct type=[M+H]+, Split=Scaffold, with Chemical Formula=true2026.06 | 45.2 | 63.7 | 73.5 | 79.4 | 83.3 | 85.9 | 87.5 | 88.9 | 90 | 90.9 | — | — | |
| GLACIERCounterfactual Augmentation=true2026.06 | 45.1 | 63.1 | 72.9 | 78.7 | 82.5 | 85.2 | 86.9 | 88.5 | 89.6 | 90.7 | — | — | |
| GLACIERCF (Counterfactual/Cross-Fitting)=w/o CF2026.06 | 38.4 | 57.6 | 69.2 | 76.1 | 80.9 | — | — | 88.5 | — | 91.2 | — | — | |
| ICEBERG 2.0Adduct type=[M+H]+, Split=Scaffold2026.06 | 33.5 | 54.3 | 66.9 | 74.5 | 79.9 | 83.8 | 86.7 | 89 | 90.7 | 92 | — | — | |
| ICEBERG 2.02026.06 | 32.1 | 52.5 | 65 | 72.4 | 77.8 | 81.8 | 84.8 | 87.1 | 88.9 | 90.3 | — | — | |
| ICEBERG 2.02026.06 | 31.6 | 52.4 | 64.8 | 72 | 77.5 | — | — | 86.6 | — | 89.9 | — | — | |
| ICEBERG 1.0Adduct type=[M+H]+, Split=Scaffold2026.06 | 22.9 | 41.5 | 53.5 | 61.7 | 67.5 | 72.1 | 75.6 | 78.7 | 81.2 | 83.4 | — | — | |
| ICEBERG 1.02026.06 | 21 | 39.7 | 51.8 | 59.9 | 65.7 | 70.3 | 73.8 | 76.9 | 79.4 | 81.7 | — | — | |
| MassFormerAdduct type=[M+H]+, Split=Scaffold2026.06 | 18.4 | 32.8 | 43.1 | 51.2 | 57.5 | 62.9 | 67.4 | 71.2 | 74.9 | 77.5 | — | — | |
| MassFormer2026.06 | 17.9 | 31.9 | 42 | 49.7 | 55.9 | — | — | 69.4 | — | 75.7 | — | — | |
| MassFormer2026.06 | 17.9 | 31.9 | 42.1 | 49.9 | 56.2 | 61.5 | 66 | 69.8 | 73.4 | 76.1 | — | — | |
| GrAFF-MSAdduct type=[M+H]+, Split=Scaffold2026.06 | 14.3 | 27 | 36.8 | 45 | 51.8 | 56.9 | 61.4 | 65 | 68.7 | 71.6 | — | — | |
| GrAFF-MS2026.06 | 14 | 26.8 | 36.4 | 44.2 | 50.6 | — | — | 63.4 | — | 69.8 | — | — | |
| GrAFF-MS2026.06 | 13.8 | 26.2 | 35.8 | 43.7 | 50.2 | 55.3 | 59.8 | 63.3 | 67 | 69.9 | — | — | |
| MetFragAdduct type=[M+H]+, Split=Scaffold2026.06 | 12.7 | 22.5 | 30.2 | 36.3 | 42 | 47.1 | 51 | 54.8 | 58.2 | 61.2 | — | — | |
| GLACIERHardware=2xNVIDIA A5000 GPUs2026.06 | — | — | — | — | — | — | — | — | — | — | 1.3 | 368.7 | |
| ICEBERG 2.0Hardware=2xNVIDIA A5000 GPUs2026.06 | — | — | — | — | — | — | — | — | — | — | 10.8 | 46.4 |