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Deep Generative Model for Periodic Graphs
Shiyu Wang · Xiaojie Guo · Liang Zhao

Thu Dec 01 09:00 AM -- 11:00 AM (PST) @ Hall J #629

Periodic graphs are graphs consisting of repetitive local structures, such as crystal nets and polygon mesh. Their generative modeling has great potential in real-world applications such as material design and graphics synthesis. Classical models either rely on domain-specific predefined generation principles (e.g., in crystal net design), or follow geometry-based prescribed rules. Recently, deep generative models have shown great promise in automatically generating general graphs. However, their advancement into periodic graphs has not been well explored due to several key challenges in 1) maintaining graph periodicity; 2) disentangling local and global patterns; and 3) efficiency in learning repetitive patterns. To address them, this paper proposes Periodical-Graph Disentangled Variational Auto-encoder (PGD-VAE), a new deep generative model for periodic graphs that can automatically learn, disentangle, and generate local and global graph patterns. Specifically, we develop a new periodic graph encoder consisting of global-pattern encoder and local-pattern encoder that ensures to disentangle the representation into global and local semantics. We then propose a new periodic graph decoder consisting of local structure decoder, neighborhood decoder, and global structure decoder, as well as the assembler of their outputs that guarantees periodicity. Moreover, we design a new model learning objective that helps ensure the invariance of local-semantic representations for the graphs with the same local structure. Comprehensive experimental evaluations have been conducted to demonstrate the effectiveness of the proposed method.

Author Information

Shiyu Wang (Emory University)
Shiyu Wang

Shiyu is currently a PhD candidate in Biostatistics at the Department of Biostatistics and Bioinformatics, Rollins School of Public Health, Emory University. He is honored to be advised by Dr. Liang Zhao and Dr. Zhaohui (Steve) Qin, working on deep generative models and graph neural networks.

Xiaojie Guo (JD.COM Silicon Valley Research Center)
Liang Zhao (Emory University)

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