structure-epflai/spectra-molecule-registry

Spectroscopy molecule registry Purpose: reproduce molecular overlaps across spectroscopy datasets and available pretraining source inventories. molecules (default): 2,719,794 normalized downstream molecular identities, with SMILES, InChIKeys and formulas. memberships: 4,127,762 source/split memberships across 12 dataset views. Join to molecules on molecule_id. novomolgen_pool: 1,485,280,171 source rows, all 1,212 shards of the released NovoMolGen training pool; about 172 GB… See the full description on the dataset page: https://huggingface.co/datasets/structure-epflai/spectra-molecule-registry

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