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structure-epflai
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MassSpecGym

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100K - 1M
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chemistry
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rohangautam roman-bushuiev commited on
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Duplicate from roman-bushuiev/MassSpecGym

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Co-authored-by: Roman Bushuiev <roman-bushuiev@users.noreply.huggingface.co>

Files changed (16) hide show
  1. .gitattributes +70 -0
  2. README.md +23 -0
  3. assets/MassSpecGym_abstract.svg +0 -0
  4. data/MassSpecGym.tsv +3 -0
  5. data/auxiliary/MassSpecGym.mgf +3 -0
  6. data/auxiliary/MassSpecGym_classyfire_all.tsv +3 -0
  7. data/auxiliary/MassSpecGym_fragmentation_trees.zip +3 -0
  8. data/auxiliary/MassSpecGym_ms_files.zip +3 -0
  9. data/auxiliary/all_smiles_mces.hdf5 +3 -0
  10. data/molecules/MassSpecGym_molecules_MCES2_disjoint_with_test_fold_4M.tsv +3 -0
  11. data/molecules/MassSpecGym_retrieval_candidates_formula.json +3 -0
  12. data/molecules/MassSpecGym_retrieval_candidates_mass.json +3 -0
  13. data/molecules/candidate_pools/MassSpecGym_retrieval_molecules_1M.tsv +3 -0
  14. data/molecules/candidate_pools/MassSpecGym_retrieval_molecules_4M.tsv +3 -0
  15. data/molecules/candidate_pools/MassSpecGym_retrieval_molecules_pubchem_118M.tsv +3 -0
  16. data/spectra/GeMS_A10.hdf5 +3 -0
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README.md ADDED
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+ ---
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+ dataset_info:
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+ config_name: main
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+ license: mit
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+ tags:
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+ - chemistry
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+ pretty_name: MassSpecGym
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+ size_categories:
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+ - 100K<n<1M
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+ configs:
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+ - config_name: main
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+ data_files:
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+ - split: val
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+ path: data/MassSpecGym.tsv
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+ ---
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+
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+ <p align="center">
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+ <img src="assets/MassSpecGym_abstract.svg" width="80%"/>
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+ </p>
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+
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+ MassSpecGym provides a dataset and benchmark for the discovery and identification of new molecules from MS/MS spectra. The provided challenges abstract the process of scientific discovery of new molecules from biological and environmental samples into well-defined machine learning problems.
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+
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+ Please refer to the [MassSpecGym GitHub page](https://github.com/pluskal-lab/MassSpecGym) and the [paper](https://arxiv.org/abs/2410.23326) for details.
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