Deep Generative Models for Subgraph Prediction

Graph Neural Networks (GNNs) are important across different domains, such as social network analysis and recommendation systems, due to their ability to model complex relational data. This paper introduces subgraph queries as a new task for deep graph learning. Unlike traditional graph prediction tasks that focus on individual components like link prediction or node classification, subgraph queries jointly predict the components of a target subgraph based on evidence that is represented by an observed subgraph. For instance, a subgraph query can predict a set of target links and/or node labels. To answer subgraph queries, we utilize a probabilistic deep Graph Generative Model. Specifically, we inductively train a Variational Graph Auto-Encoder (VGAE) model, augmented to represent a joint distribution over links, node features and labels. Bayesian optimization is used to tune a weighting for the relative importance of links, node features and labels in a specific domain. We describe a deterministic and a sampling-based inference method for estimating subgraph probabilities from the VGAE generative graph distribution, without retraining, in zero-shot fashion. For evaluation, we apply the inference methods on a range of subgraph queries on six benchmark datasets. We find that inference from a model achieves superior predictive performance, surpassing independent prediction baselines with improvements in AUC scores ranging from 0.06 to 0.2 points, depending on the dataset.

Micro and Macro Level Graph Modeling for Graph Variational Auto-Encoders

Generative models for graph data are an important research topic in machine learning. Graph data comprise two levels that are typically analyzed separately: node-level properties such as the existence of a link between a pair of nodes, and global aggregate graph-level statistics, such as motif counts. This paper proposes a new multi-level framework that jointly models node-level properties and graph-level statistics, as mutually reinforcing sources of information. We introduce a new micro-macro training objective for graph generation that combines node-level and graph-level losses. We utilize the micro-macro objective to improve graph generation with a GraphVAE, a well-established model based on graph-level latent variables, that provides fast training and generation time for medium-sized graphs. Our experiments show that adding micro-macro modeling to the GraphVAE model improves graph quality scores up to 2 orders of magnitude on five benchmark datasets, while maintaining the GraphVAE generation speed advantage.

Generating the Graph Gestalt: Kernel-Regularized Graph Representation Learning

Recent work on graph generative models has made remarkable progress towards generating increasingly realistic graphs, as measured by global graph features such as degree distribution, density, and clustering coefficients. Deep generative models have also made significant advances through better modelling of the local correlations in the graph topology, which have been very useful for predicting unobserved graph components, such as the existence of a link or the class of a node, from nearby observed graph components. A complete scientific understanding of graph data should address both global and local structure. In this paper, we propose a joint model for both as complementary objectives in a graph VAE framework. Global structure is captured by incorporating graph kernels in a probabilistic model whose loss function is closely related to the maximum mean discrepancy(MMD) between the global structures of the reconstructed and the input graphs. The ELBO objective derived from the model regularizes a standard local link reconstruction term with an MMD term. Our experiments demonstrate a significant improvement in the realism of the generated graph structures, typically by 1-2 orders of magnitude of graph structure metrics, compared to leading graph VAEand GAN models. Local link reconstruction improves as well in many cases.