ybxiang/MassSpecGym

--- 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.