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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…