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q-bio.BM2026
Rethinking Benchmarks and Models for Enzyme Specificity Prediction
Elizabeth H. Mahood, Natália Komorníková, Tomáš Pluskal +1
Artificial Intelligence has had a profound impact on the biological sciences, and in particular has accelerated research on protein form and function. Enzymes are no exception: a s…
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…