AI RESEARCH
OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
arXiv CS.LG
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ArXi:2512.06987v2 Announce Type: replace Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called crystal structure prediction (CSP). Efficiently solving this problem has implications ranging from pharmaceuticals to organic semiconductors, as crystal packing directly governs the physical and chemical properties of organic solids. In this paper, we