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Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

Recent research on integrating Large Language Models (LLMs) with Graph Neural Networks (GNNs) typically follows two approaches: LLM-centered models, which convert graph data into tokens for LLM processing, and GNN-centered models, which use…

Multiplex graphs, with multiple edge types (graph views) among common nodes, provide richer structural semantics and better modeling capabilities. Multiplex Graph Neural Networks (MGNNs), typically comprising view-specific GNNs and a…

Hypergraphs are a generalized data structure of graphs to model higher-order correlations among entities, which have been successfully adopted into various research domains. Meanwhile, HyperGraph Neural Network (HGNN) is currently the…

Transformers have recently emerged as powerful neural networks for graph learning, showcasing state-of-the-art performance on several graph property prediction tasks. However, these results have been limited to small-scale graphs, where the…

Graph prediction problems prevail in data analysis and machine learning. The inverse prediction problem, namely to infer input data from given output labels, is of emerging interest in various applications. In this work, we develop…

Graph Neural Networks (GNNs) achieve state-of-the-art performance in various graph-related tasks. However, the black-box nature often limits their interpretability and trustworthiness. Numerous explainability methods have been proposed to…

Graphs play an important role in many applications. Recently, Graph Neural Networks (GNNs) have achieved promising results in graph analysis tasks. Some state-of-the-art GNN models have been proposed, e.g., Graph Convolutional Networks…

We introduce a new class of auto-encoders for directed graphs, motivated by a direct extension of the Weisfeiler-Leman algorithm to pairs of node labels. The proposed model learns pairs of interpretable latent representations for the nodes…

Graph Neural Networks (GNNs) have garnered a lot of recent interest because of their success in learning representations from graph-structured data across several critical applications in cloud and HPC. Owing to their unique compute and…

In real-world applications, spectral Graph Neural Networks (GNNs) are powerful tools for processing diverse types of graphs. However, a single GNN often struggles to handle different graph types-such as homogeneous and heterogeneous…

Graph classification is an important learning task for graph-structured data. Graph neural networks (GNNs) have recently gained growing attention in graph learning and have shown significant improvements in many important graph problems.…

Designing effective graph neural networks (GNNs) with message passing has two fundamental challenges, i.e., determining optimal message-passing pathways and designing local aggregators. Previous methods of designing optimal pathways are…

Graph Neural Networks (GNNs) are powerful techniques in representation learning for graphs and have been increasingly deployed in a multitude of different applications that involve node- and graph-wise tasks. Most existing studies solve…

Traditional Graph Self-Supervised Learning (GSSL) struggles to capture complex structural properties well. This limitation stems from two main factors: (1) the inadequacy of conventional Graph Neural Networks (GNNs) in representing…

Graph neural networks (GNNs) rely mainly on the message-passing paradigm to propagate node features and build interactions, and different graph learning problems require different ranges of node interactions. In this work, we explore the…

In recent years, tasks of machine learning ranging from image processing & audio/video analysis to natural language understanding have been transformed by deep learning. The data content in all these scenarios are expressed via Euclidean…

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

Graph-based neural network models are gaining traction in the field of representation learning due to their ability to uncover latent topological relationships between entities that are otherwise challenging to identify. These models have…

Convolutional neural networks (CNNs) leverage the great power in representation learning on regular grid data such as image and video. Recently, increasing attention has been paid on generalizing CNNs to graph or network data which is…