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Score-based diffusion models for accurate crystal-structure inpainting and reconstruction of hydrogen positions

Published Online: 2026-06-11

Authors

Reents, Timo

Cantarella, Arianna

Bercx, Marnik

Bonfà, Pietro

Pizzi, Giovanni
Funding

Funding for this research was provided by:

National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials

SwissTwins
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Text and Data Mining valid from 2026-06-11

Version of Record valid from 2026-06-11
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Article History

Received: 5 January 2026

Accepted: 10 April 2026

First Online: 11 June 2026

Competing interests

: The authors declare no competing interests.

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