Graph Generation with $K^2$-trees

Yunhui Jang, Dongwoo Kim, Sungsoo Ahn

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Keywords: Graph generative models, graph neural networks

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TL;DR: We propose a new graph generative model based on the $K^2$-tree, which is a compact and hierarchical representation for graphs.

Abstract: Generating graphs from a target distribution is a significant challenge across many domains, including drug discovery and social network analysis. In this work, we introduce a novel graph generation method leveraging $K^2$ representation, originally designed for lossless graph compression. The $K^2$ representation enables compact generation while concurrently capturing an inherent hierarchical structure of a graph. In addition, we make contributions by (1) presenting a sequential $K^2$ representation that incorporates pruning, flattening, and tokenization processes and (2) introducing a Transformer-based architecture designed to generate the sequence by incorporating a specialized tree positional encoding scheme. Finally, we extensively evaluate our algorithm on four general and two molecular graph datasets to confirm its superiority for graph generation.

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Primary Area: generative models

Submission Number: 4327