Complete and Efficient Graph Transformers for Crystal Material Property Prediction

arXiv:2403.11857v1 Announce Type: new
Abstract: Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning. Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem. In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to …

arxiv cond-mat.mtrl-sci cs.lg graph material prediction property transformers type