An audit of 26 papers using the MassSpecGym benchmark finds evaluation failures in at least 17, including data leakage and metric divergence, and releases an updated v1.5 suite with fixes.
Jestr: Joint embedding space technique for ranking candidate molecules for the annotation of untargeted metabolomics data.Bioinformatics, 41(7):btaf354, 2025
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MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery
An audit of 26 papers using the MassSpecGym benchmark finds evaluation failures in at least 17, including data leakage and metric divergence, and releases an updated v1.5 suite with fixes.