3 papers
cs.LG2026
Derivative Informed Learning of Exchange-Correlation Functionals
Eike S. Eberhard, Luca A. Thiede, Abdul Aldossary +5
Machine-learned (ML) exchange-correlation (XC) functionals aim to replace human-designed density functional approximations by learning directly from reference data, but they still…
cs.LG2026
Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching
Alston Lo, Luka Mucko, Austin H. Cheng +4
Organic crystal structure prediction (CSP) is a requirement for computational modelling of organic solids, but traditionally costs several CPU-years per molecule. Generative models…
cs.LG2025
Stiefel Flow Matching for Moment-Constrained Structure Elucidation
Austin Cheng, Alston Lo, Kin Long Kelvin Lee +2
Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic s…