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Graphs can model real-world, complex systems by representing entities and their interactions in terms of nodes and edges. To better exploit the graph structure, graph neural networks have been developed, which learn entity and edge…

Recent studies have shown that graph neural networks (GNNs) are vulnerable to adversarial attacks, posing significant challenges to their deployment in safety-critical scenarios. This vulnerability has spurred a growing focus on designing…

In machine-learning-assisted high-throughput defect studies, a defect-aware latent representation of the supercell structure is crucial to the accurate prediction of defect properties. The performance of current graph neural network (GNN)…

We investigate the representation power of graph neural networks in the semi-supervised node classification task under heterophily or low homophily, i.e., in networks where connected nodes may have different class labels and dissimilar…

Graph Neural Networks have emerged as a useful tool to learn on the data by applying additional constraints based on the graph structure. These graphs are often created with assumed intrinsic relations between the entities. In recent years,…

Graph Neural Networks (GNNs) have become pivotal tools for a range of graph-based learning tasks. Notably, most current GNN architectures operate under the assumption of homophily, whether explicitly or implicitly. While this underlying…

Understanding the dynamic processes of the glassy system continues to be challenging. Recent advances have shown the power of graph neural networks (GNNs) for determining the correlation between structure and dynamics in the glassy system.…

Graph neural networks (GNNs) are powerful tools for learning from graph-structured data but often produce biased predictions with respect to sensitive attributes. Fairness-aware GNNs have been actively studied for mitigating biased…

Graph Neural Nets (GNNs) have received increasing attentions, partially due to their superior performance in many node and graph classification tasks. However, there is a lack of understanding on what they are learning and how sophisticated…

Graph Neural Networks (GNNs) require a relatively large number of labeled nodes and a reliable/uncorrupted graph connectivity structure in order to obtain good performance on the semi-supervised node classification task. The performance of…

Graph neural networks (GNNs), consisting of a cascade of layers applying a graph convolution followed by a pointwise nonlinearity, have become a powerful architecture to process signals supported on graphs. Graph convolutions (and thus,…

Graph Neural Networks (GNNs) have recently gained traction in transportation, bioinformatics, language and image processing, but research on their application to supply chain management remains limited. Supply chains are inherently…

Graph Neural Networks (GNNs) rely on the graph structure to define an aggregation strategy where each node updates its representation by combining information from its neighbours. A known limitation of GNNs is that, as the number of layers…

Deep convolutional neural network (CNN) training via iterative optimization has had incredible success in finding optimal parameters. However, modern CNN architectures often contain millions of parameters. Thus, any given model for a single…

This paper studies semi-supervised graph classification, a crucial task with a wide range of applications in social network analysis and bioinformatics. Recent works typically adopt graph neural networks to learn graph-level representations…

Graph neural networks (GNNs) are effective machine learning models for many graph-related applications. Despite their empirical success, many research efforts focus on the theoretical limitations of GNNs, i.e., the GNNs expressive power.…

Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect…

Despite the celebrated popularity of Graph Neural Networks (GNNs) across numerous applications, the ability of GNNs to generalize remains less explored. In this work, we propose to study the generalization of GNNs through a novel…

Learning representations for graphs plays a critical role in a wide spectrum of downstream applications. In this paper, we summarize the limitations of the prior works in three folds: representation space, modeling dynamics and modeling…

Node classification is a classical graph machine learning task on which Graph Neural Networks (GNNs) have recently achieved strong results. However, it is often believed that standard GNNs only work well for homophilous graphs, i.e., graphs…