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cs.LG2026
Critical Mass: Structure-Disjoint Splits Drift With the Libraries They Are Built On
Tomo Oga, Devesh Shah, Cailum M. K. Stienstra +4
Molecular machine learning evaluates out-of-distribution performance with structure disjoint splits, a construction rule fixed once at the scale its library happened to have: thres…
cs.LG2025
LSM-MS2: A Foundation Model Bridging Spectral Identification and Biological Interpretation
Gabriel Asher, Devesh Shah, Amy A. Caudy +7
A vast majority of mass spectrometry data remains uncharacterized, leaving much of its biological and chemical information untapped. Recent advances in machine learning have begun…