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.
Bridg- ing ms2 spectra and chemical space: Advances in spectral similarity, molecular retrieval, and de novo structure discovery.ChemRxiv, 2026(0309), 2026
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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.