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.
One small step with fingerprints, one giant leap for de novo molecule generation from mass spectra.arXiv preprint arXiv:2508.04180, 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.