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Graph Neural Networks (GNNs) is an architecture for structural data, and has been adopted in a mass of tasks and achieved fabulous results, such as link prediction, node classification, graph classification and so on. Generally, for a…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

This paper addresses the challenging problem of retrieval and matching of graph structured objects, and makes two key contributions. First, we demonstrate how Graph Neural Networks (GNN), which have emerged as an effective model for various…

Graph neural networks (GNNs) have emerged as a series of competent graph learning methods for diverse real-world scenarios, ranging from daily applications like recommendation systems and question answering to cutting-edge technologies such…

The rapid expansion of Internet of Things (IoT) ecosystems has led to increasingly complex and heterogeneous network topologies. Traditional network monitoring and visualization tools rely on aggregated metrics or static representations,…

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…

With recent advancements in graph neural networks (GNNs), spectral GNNs have received increasing popularity by virtue of their ability to retrieve graph signals in the spectral domain. These models feature uniqueness in efficient…

Node features and structural information of a graph are both crucial for semi-supervised node classification problems. A variety of graph neural network (GNN) based approaches have been proposed to tackle these problems, which typically…

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) excel at predictive tasks on graph-structured data but often lack the ability to incorporate symbolic domain knowledge and perform general reasoning. Relational Bayesian Networks (RBNs), in contrast, enable…

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) have made rapid developments in the recent years. Due to their great ability in modeling graph-structured data, GNNs are vastly used in various applications, including high-stakes scenarios such as financial…

The last few years have seen an increasing wave of attacks with serious economic and privacy damages, which evinces the need for accurate Network Intrusion Detection Systems (NIDS). Recent works propose the use of Machine Learning (ML)…

Graph Neural Networks (GNNs) have recently emerged as a robust framework for graph-structured data. They have been applied to many problems such as knowledge graph analysis, social networks recommendation, and even Covid19 detection and…

Graph neural networks (GNNs) are powerful tools for handling graph-structured data. However, their design often limits them to learning only higher-order feature interactions, leaving low-order feature interactions overlooked. To address…

Graph neural networks (GNN) has been successfully applied to operate on the graph-structured data. Given a specific scenario, rich human expertise and tremendous laborious trials are usually required to identify a suitable GNN architecture.…

Graph neural networks (GNNs) have revolutionized the field of machine learning on non-Euclidean data such as graphs and networks. GNNs effectively implement node representation learning through neighborhood aggregation and achieve…

Diffusion models have gained popularity in graph generation tasks; however, the extent of their expressivity concerning the graph distributions they can learn is not fully understood. Unlike models in other domains, popular backbones for…

Graph neural networks (GNNs) learn the representation of graph-structured data, and their expressiveness can be further enhanced by inferring node relations for propagation. Attention-based GNNs infer neighbor importance to manipulate the…

Graph neural networks (GNNs) have become compelling models designed to perform learning and inference on graph-structured data. However, little work has been done to understand the fundamental limitations of GNNs for scaling to larger…