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Graph anomaly detection faces significant challenges due to the scarcity of reliable anomaly-labeled datasets, driving the development of unsupervised methods. Graph autoencoders (GAEs) have emerged as a dominant approach by reconstructing…

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

Graph Neural Networks (GNNs) are powerful tools for graph classification. One important operation for GNNs is the downsampling or pooling that can learn effective embeddings from the node representations. In this paper, we propose a new…

Graph neural networks (GNNs) have shown considerable promise in computational chemistry. However, the limited availability of molecular data raises concerns regarding GNNs' ability to effectively capture the fundamental principles of…

Unsupervised graph representation learning aims to distill various graph information into a downstream task-agnostic dense vector embedding. However, existing graph representation learning approaches are designed mainly under the node…

Message-passing neural networks (MPNNs) are the leading architecture for deep learning on graph-structured data, in large part due to their simplicity and scalability. Unfortunately, it was shown that these architectures are limited in…

Developing models that can learn to reason is a notoriously challenging problem. We focus on reasoning in relational domains, where the use of Graph Neural Networks (GNNs) seems like a natural choice. However, previous work has shown that…

We show that viewing graphs as sets of node features and incorporating structural and positional information into a transformer architecture is able to outperform representations learned with classical graph neural networks (GNNs). Our…

We explore the use of graph neural networks (GNNs) to model spatial processes in which there is no a priori graphical structure. Similar to finite element analysis, we assign nodes of a GNN to spatial locations and use a computational…

In heterophilic graphs, where neighboring nodes often belong to different classes, conventional Graph Neural Networks (GNNs) struggle due to their reliance on local homophilous neighborhoods. Prior studies suggest that modeling edge…

Graph Neural Networks (GNNs) exhibit excellent performance when graphs have strong homophily property, i.e. connected nodes have the same labels. However, they perform poorly on heterophilic graphs. Several approaches address the issue of…

Subgraph-based graph representation learning (SGRL) has been recently proposed to deal with some fundamental challenges encountered by canonical graph neural networks (GNNs), and has demonstrated advantages in many important data science…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Machine learning on graphs is an important and ubiquitous task with applications ranging from drug design to friendship recommendation in social networks. The primary challenge in this domain is finding a way to represent, or encode, graph…

Recent advancements in large-scale pre-training have shown the potential to learn generalizable representations for downstream tasks. In the graph domain, however, capturing and transferring structural information across different graph…

Graph Neural Networks (GNNs) have garnered widespread attention for their potential to address the challenges posed by graph representation learning, which face complex graph-structured data across various domains. However, due to the…

Designing neural network architectures that can handle data symmetry is crucial. This is especially important for geometric graphs whose properties are equivariance under Euclidean transformations. Current equivariant graph neural networks…

While (message-passing) graph neural networks have clear limitations in approximating permutation-equivariant functions over graphs or general relational data, more expressive, higher-order graph neural networks do not scale to large…

Distinguishing the automorphic equivalence of nodes in a graph plays an essential role in many scientific domains, e.g., computational biologist and social network analysis. However, existing graph neural networks (GNNs) fail to capture…

Graph Neural Networks (graph NNs) are a promising deep learning approach for analyzing graph-structured data. However, it is known that they do not improve (or sometimes worsen) their predictive performance as we pile up many layers and add…