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Generative AI for crystal structures: a review

P. De Breuck, H. Wang, G. Rignanese, S. Botti, M. Marques

npj Computational Materials, 11, 370, (2025)

DOI: 10.1038/s41524-025-01881-2

Download: BibTEX

The rapid rise of generative artificial intelligence is reshaping materials discovery by offering new ways to propose crystal structures and, in some cases, even predict desired properties. This review provides a comprehensive survey of recent advancements in generative models specifically for inorganic crystalline materials. We outline architectures, representations, conditioning mechanisms, data sources, metrics, and applications, and organize existing models into a unified taxonomy.

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{"type":"article", "name":"p.debreuck202512", "author":"P. De Breuck and H. Wang and G. Rignanese and S. Botti and M. Marques", "title":"Generative AI for crystal structures: a review", "journal":"npj Computational Materials", "volume":"11", "OPTnumber":"1", "OPTmonth":"12", "year":"2025", "OPTpages":"370", "OPTnote":"", "OPTkey":"", "DOI":"10.1038/s41524-025-01881-2"}
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