AI RESEARCH
MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching
arXiv CS.LG
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ArXi:2602.16020v2 Announce Type: replace Molecular crystal structure prediction represents a grand challenge in computational chemistry due to large sizes of constituent molecules and complex intra- and intermolecular interactions. While generative modeling has revolutionized structure discovery for molecules, inorganic solids, and metal-organic frameworks, extending such approaches to fully periodic molecular crystals is still elusive. Here, we present MolCrystalFlow, a flow-based generative model for molecular crystal structure prediction.