Site-Net: using global self-attention and real-space supercells to capture long-range interactions in crystal structures

Digital Discovery, 2023, 2,1297-1310
DOI: 10.1039/D3DD00005B, Paper
Open Access Open Access
Michael Moran, Michael W. Gaultois, Vladimir V. Gusev, Matthew J. Rosseinsky
Site-Net is a transformer architecture that models the periodic crystal structures of inorganic materials as a labelled point set of atoms and relies entirely on global self-attention and geometric information to guide learning.
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