PerCNet: Periodic Complete Representation for Crystal Graphs

원문 초록

Crystal material representation is the foundation of crystal material research. Existing works consider crystal molecules as graph data with different representation methods and leverage the advantages of techniques in graph learning. A reasonable crystal representation method should capture the local and global information. However, existing methods only consider the local information of crystal molecules by modeling the bond distance and bond angle of first-order neighbors of atoms, which leads to the issue that different crystals will have the same representation. To solve this many-to-one issue, we consider the global information by further considering dihedral angles, which can guarantee that the proposed representation corresponds one-to-one with the crystal material. We first propose a periodic complete representation and calculation algorithm for infinite extended crystal materials. A theoretical proof for the representation that satisfies the periodic completeness is provided. Based on the proposed representation, we then propose a network for predicting crystal material properties, PerCNet, with a specially designed message passing mechanism. Extensive experiments are conducted on two real-world material benchmark datasets. The PerCNet achieves the best performance among baseline methods in terms of MAE. In addition, our results demonstrate the importance of the periodic scheme and completeness for crystal representation learning.