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physics.comp-ph2025
High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction
Seongsu Kim, Nayoung Kim, Dongwoo Kim +1
Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) proces…
q-bio.BM2025
Flexible MOF Generation with Torsion-Aware Flow Matching
Nayoung Kim, Seongsu Kim, Sungsoo Ahn
Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building bloc…