Public Data files for MassFormer

Public data files for experiments in MassFormer. See the Github repository for instructions on how to use this data. <strong>Raw Data:</strong> casmi_2016.tgz - Critical Assessment of Small Molecules 2016, used for model evaluation. mb_na_msms.msp.gz - MassBank of North America export of LC-MS/MS spectra, used for model evaluation. cid_smiles.tsv.gz - Mapping of CID to SMILES strings, obtained from PubChem. <strong>Processed Data:</strong> casmi.tgz - Processed spectrum and molecule data for the CASMI benchmark. pcasmi.tgz - Processed spectrum and molecule data for the pseudo-CASMI (pCASMI) benchmark. proc_demo.tgz - Processed spectrum and molecule data for the demo (refer to code repository for more information). <strong>Model Checkpoints:</strong> demo.pkl - Checkpoint of a MassFormer model trained on MoNA data, for the purposes of running the demo.