Omkar2118/datasets huggingface dataset:
MassSpecGym
Full name: MassSpecGym: A benchmark for the discovery and identification of molecules

MassSpecGym provides three challenges for benchmarking the discovery and identification of new molecules from MS/MS spectra:

- 💥 ***De novo* molecule generation** (MS/MS spectrum → molecular structure)
    - ✨ **Bonus chemical formulae challenge** (MS/MS spectrum + chemical formula → molecular structure)
- 💥 **Molecule retrieval** (MS/MS spectrum → ranked list of candidate molecular structures)
    - ✨ **Bonus chemical formulae challenge** (MS/MS spectrum → ranked list of candidate molecular structures with ground-truth chemical formulae)
- 💥 **Spectrum simulation** (molecular structure → MS/MS spectrum)
    - ✨ **Bonus chemical formulae challenge** (molecular structure → MS/MS spectrum; evaluated on the retrieval of molecular structures with ground-truth chemical formulae)

The provided challenges abstract the process of scientific discovery from biological and environmental samples into well-defined machine learning problems with pre-defined datasets, data splits, and evaluation metrics.

Introducing paper: MassSpecGym: A benchmark for the discovery and identification of molecules