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.
UniChem: a unified chemical structure cross-referencing and identifier tracking system.Journal of Cheminformatics, 5(1):3, 2013
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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.