Document frozen MSnLib test predictions

README.md

@@ -18,6 +18,7 @@ Inputs for reproducing the [UltraMS spectral-property and molecular-identificati
 | `molecular_identification/collision_energy_ultrams.pt` | UltraMS fine-tuned checkpoint for collision-energy-aware library search. |
 | `molecular_identification/collision_energy_dreams.pt` | DreaMS fine-tuned comparison checkpoint for the same task. |
 | `molecular_identification/nplib1/` | Fixed NPLIB1 three-fold splits and candidate molecule table. |
+| `molecular_identification/single_spectrum_test_predictions/` | Frozen Top-50 predictions for six methods on all 57,437 MSnLib test spectra; used for candidate voting and label-blind analyses. |
 
 The UltraMS benchmark checkpoints contain the exact model tensors used for the reported runs. The two collision-energy checkpoints also retain the exact fine-tuned encoder and projection-head tensors. The masked-peak checkpoint is separate from the [three released UltraMS inference models](https://huggingface.co/collections/dsadd4/ultrams-6ab4cfaa860cbbd1f9a6b9b6).
 
@@ -26,3 +27,5 @@ The UltraMS benchmark checkpoints contain the exact model tensors used for the r
 UltraMS checkpoint weights are released under Apache-2.0. The fine-tuned DreaMS comparison weight derives from the [DreaMS pretrained model by Roman Bushuiev and colleagues](https://zenodo.org/records/10997887), released under CC BY 4.0; cite and credit the DreaMS authors when using that checkpoint. The MassSpecGym table derives from the [MassSpecGym public dataset](https://huggingface.co/datasets/roman-bushuiev/MassSpecGym). The negative-ion structure-family inputs derive from [SpecBridge SpectraVerse](https://zenodo.org/records/18357418) by Yinkai Wang and colleagues (Zenodo record license: MIT), with the published exclusion protocol applied. The NPLIB1 splits and candidate molecules follow the public [MIST NPLIB1 benchmark](https://zenodo.org/records/8151490) and its PubChem candidate data.
 
 The `spectral_properties/peak_neighbors/` inputs derive from [MSnLib spectral libraries](https://zenodo.org/records/11163380), released under CC BY 4.0, by selecting 10,000 spectra, adding MAGMa fragment annotations, and extracting UltraMS and DreaMS peak embeddings. Credit the original dataset authors when reusing derived data.
+
+The six per-spectrum prediction tables derive from the public MSnLib spectra and candidate lists provided through [SpecBridge](https://zenodo.org/records/18357418) by Yinkai Wang and colleagues (Zenodo record license: MIT). The underlying [MSnLib spectral library](https://zenodo.org/records/11163380) is CC BY 4.0. Credit both data sources when using these tables. Each JSONL row contains one test spectrum’s identifier, candidate ranks, scores, and Top-50 candidate list for one method.