2024
DOI: 10.1088/2515-7639/ad3d89
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Graph representation of multi-dimensional materials

Carina T Cai,
Amanda J Parker,
Amanda S Barnard

Abstract: The integration of graph-based representations with machine learning methodologies is transforming the landscape of material discovery, offering a flexible approach for modelling a variety of materials, from molecules and nanomaterials to expansive 3D bulk materials. Nonetheless, the literature often lacks a systematic exploration from the perspective of material dimensionality. While it is important to design representations and algorithms that are universally applicable across species, it is intuitive for ma… Show more

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