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cs.LG2026
Predicting Collision Cross Sections with GRACE: Geometric Residual Adduct Conditioning via Early-fusion
Parthasarathy Suryanarayanan, Susanta Das, Shreyans Sethi +2
Collision cross section (CCS), derived from ion mobility mass spectrometry, is a common descriptor for molecular annotation. Prediction is challenging for machine learning models b…
cs.LG2024
Integrating Machine Learning and Quantum Circuits for Proton Affinity Predictions
Hongni Jin, Kenneth M. Merz
A key step in interpreting gas-phase ion mobility coupled with mass spectrometry (IM-MS) data for unknown structure prediction involves identifying the most favorable protonated st…