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Symmetry-Aware Flow Matching for End-to-end Molecular Crystal Generation

Cai, Wendi et al.
arXiv (All) · Papers
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chemical-physics
Molecular crystal packing shapes properties from drug bioavailability to charge transport, yet generating realistic structures requires coordinating molecular flexibility, intermolecular interactions and symmetry. Here we introduce SALA, a flow-matching model built on state--context separation: it e
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