2 papers
physics.chem-ph2026
SU(2)-Equivariant Spinor Message Passing for Molecular Magnetism
Erh-Wei Sheng, Beom Seok Kang, Yuchao Lin +2
Predicting molecular magnetism often requires electronic-structure calculations with spin-orbit coupling (SOC), which are costly to repeat across many molecules. The underlying ele…
cs.LG2026
Beyond DFT electronic band structures via dual-space orbital learning
Minhyuk Kang, Beom Seok Kang, Nikolai Argatoff +4
Accurate electronic band structures are essential for predicting material properties, but high-fidelity calculations are computationally demanding. We introduce O-kRystal, a dual-s…