wchen99998/msms_nist_disjoint_probe_retrieval_20260622

NIST MS/MS Murcko-Disjoint Probe and Retrieval Benchmark This dataset packages one fixed online-probe task and two fixed retrieval-task pair tables derived from the raw NIST high-resolution MS/MS MGF staged in raw/hr_msms_nist.mgf. Layout nist_100k_online_probe/: train/val/test Parquets built from an exact 100,000-spectrum sample without replacement, then processed by the existing online-probe Murcko split logic. Produced rows: train=68,870, val=12,862, test=16… See the full description on the dataset page: https://huggingface.co/datasets/wchen99998/msms_nist_disjoint_probe_retrieval_20260622.