MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching

C. Zeng, Harry Winston Sullivan, T. Egg, M. M. Martirossyan, P. Höllmer, J. Jin, R. G. Hennig, A. Roitberg, S. Martiniani, E. B. Tadmor, M. Liu
February, 2026
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Type
Journal article
Publication
arXiv Preprint
generative modeling molecular crystals Machine Learning
Harry Winston Sullivan
Harry Winston Sullivan
PhD Student and Bayesian Bro