29 June 2023 in IEEE Transactions on Knowledge and Data Engineering
Out-of-distribution (OOD) graph generalization are critical for many real-world applications. Existing methods neglect to discard spurious or noisy features of inputs, which are irrelevant to the label. Besides, they mainly conduct instance-level class-invariant graph learning and fail to utilize the structural class relationships between graph instances. In this work, we endeavor to address these issues in a unified framework, dubbed I ndividual and S tructural G raph I nformation B ottlenecks ( IS-GIB ). To remove class spurious feature caused by distribution shifts, we propose Individual Graph Information Bottleneck (I-GIB) which discards irrelevant information by minimizing the mutual information between the input graph and its embeddings. To leverage the structural intra- and inter-domain correlations, we propose Structural Graph Information Bottleneck (S-GIB). Specifically for a batch of graphs with multiple domains, S-GIB first computes the pair-wise input-input, embedding-embedding, and label-label correlations. Then it minimizes the mutual information between input graph and embedding pairs while maximizing the mutual information between embedding and label pairs. The critical insight of S-GIB is to simultaneously discard spurious features and learn invariant features from a high-order perspective by maintaining class relationships under multiple distributional shifts. Notably, we unify the proposed I-GIB and S-GIB to form our complementary framework IS-GIB. Extensive experiments conducted on both node- and graph-level tasks consistently demonstrate the superior generalization ability of IS-GIB. The code is available at https://github.com/YangLing0818/GraphOOD .
25 April 2024 in IEEE Transactions on Knowledge and Data Engineering
Graph generation is a fundamental task in machine learning with broad impacts on numerous real-world applications such as biomedical discovery and social science. Most recently, generative models, especially diffusion models (DMs), have shown great promise in synthesizing realistic graphs. However, existing DMs methods typically conduct diffusion processes directly in complex graph space (i.e., node feature, adjacency matrix, or both), resulting in high modeling complexity and poor multimodal distribution coverage. In this paper, we propose Graphusion, a novel and unified latent-based graph generative framework to address the problems. Specifically, Graphusion is composed of a variational graph autoencoder mapping raw graphs with high-dimensional discrete space to low-dimensional topology-injected latent space, and latent DMs running there, producing a smoother, faster, and more expressive graph generation procedure. Thanks to the latest space modeling, we further develop principled latent self-guidance to sufficiently cover the whole semantical distribution of the unlabeled graph set. Experiments show that our Graphusion framework can consistently outperform previous graph generation baselines on both generic and molecular graph datasets, demonstrating the generality and extensibility along with further analytical justifications.