CrystalAR: Autoregressive Modeling for Symmetric Crystal Generation

arXiv:2610.27762v1 Announce Type: new Abstract: Deep generative modeling has achieved remarkable progress in crystal generation. Given the rich symmetries inherent in crystalline structures, recent work has sought to explicitly incorporate space-group symmetry into generative models, enabling more effective exploration of novel symmetry templates. Yet introducing symmetry templates increases the combinatorial complexity of stoichiometric relationships between atomic species and crystallographic sites, while creating a fundamental tension between flexible exploration of discrete crystallographi

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