MassSpecGym provides a dataset and benchmark for the discovery and identification of new molecules from tandem mass spectrometry (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.
MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery (2025): Paper Link
MassSpecGym: A benchmark for… See the full description on the dataset page:
https://huggingface.co/datasets/roman-bushuiev/MassSpecGym.
