---
dataset_info:
  config_name: main
license: mit
tags:
- chemistry
pretty_name: MassSpecGym
size_categories:
- 100K<n<1M
configs:
  - config_name: main
    data_files:
      - split: val
        path: data/MassSpecGym.tsv
---

<p align="center">
  <img src="assets/MassSpecGym_abstract.svg" width="80%"/>
</p>

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.

Please refer to the [MassSpecGym GitHub page](https://github.com/pluskal-lab/MassSpecGym) and the [paper](https://arxiv.org/abs/2410.23326) for details.