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20232026
most citedMassSpecGym: A benchmark for the discovery and identification of molecules

7 citations · 21 across the 6 of their papers we have counts for

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cs.LG2026

MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery

Hongxuan Liu, Roman Bushuiev, Ivy Lightheart +12

Reliable benchmarking is critical for developing machine learning models for tandem mass spectrometry (MS/MS) based molecule discovery. Subtle issues in experimental design and mod…