A multiscale GNN predicts thermoelectric transport properties from crystal structures, achieves SOTA performance, and identifies promising new compounds via combination with ab initio calculations.
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Engineering zigzag edges in graphitic structures yields four topological classes whose domain intersections produce massless corner states, plus massive localized states with angular momentum at smooth walls.
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Learning Thermoelectric Transport from Crystal Structures via Multiscale Graph Neural Network
A multiscale GNN predicts thermoelectric transport properties from crystal structures, achieves SOTA performance, and identifies promising new compounds via combination with ab initio calculations.
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Bound States in Second-order Topological Graphitic Structures
Engineering zigzag edges in graphitic structures yields four topological classes whose domain intersections produce massless corner states, plus massive localized states with angular momentum at smooth walls.