Title: Global and Local Topology-Aware Graph Generation via Dual Conditioning Diffusion
Primary area: applications to physical sciences (physics, chemistry, biology, etc.)
Keywords: generative model; AI for science; conditioning method

Abstract: Graph generation plays an important role in various domains such as molecular design, protein prediction, and drug discovery. However, generating graph-structured data poses challenges due to the complex dependencies inherent in graphs, spanning from intricate local substructures to broad global topologies.  Although recent advances in graph-generative models have made notable progress, most existing methods still leverage the node-level generative paradigms and struggle with graphs that exhibit pronounced sparsity and complicated multiscale relationships. To address these challenges, we propose a unified latent diffusion model that jointly learns local and global topological information, enabling effective and efficient graph generation. Besides, our approach introduces a dual conditioning mechanism designed to promote dynamic interaction between local and global information, equipping the generative model with global and local awareness to better capture the coupled dependencies within graphs. Our method can largely promote the joint modeling of global and local information and substantially improve the quality of the generated graphs. Extensive experiments consistently demonstrate the effectiveness of our proposed method.