2 papers
physics.chem-ph2026
Symmetry-Aware Flow Matching for End-to-end Molecular Crystal Generation
Wendi Cai, Fanyang Mo
Molecular crystal packing shapes properties from drug bioavailability to charge transport, yet generating realistic structures requires coordinating molecular flexibility, intermol…
physics.chem-ph2026
A Cross-Domain Graph Learning Protocol for Single-Step Molecular Geometry Refinement
Chengchun Liu, Wendi Cai, Boxuan Zhao +1
Accurate molecular geometries are a prerequisite for reliable quantum-chemical predictions, yet density functional theory (DFT) optimization remains a major bottleneck for high-thr…