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Molecular Graph Neural Networks (GNNs) are increasingly common in drug discovery, particularly for Quantitative Structure-Activity Relationship (QSAR) studies; yet, their superiority compared to classical molecular featurisation approaches…

Network topology optimization (NTO) via busbar splitting can mitigate transmission grid congestion and reduce redispatch costs. However, solving this mixed-integer nonlinear problem for large-scale systems in near-real-time is currently…

Mesh-based Graph Neural Networks (GNNs) have recently shown capabilities to simulate complex multiphysics problems with accelerated performance times. However, mesh-based GNNs require a large number of message-passing (MP) steps and suffer…

Deep graph neural networks (GNNs) have achieved excellent results on various tasks on increasingly large graph datasets with millions of nodes and edges. However, memory complexity has become a major obstacle when training deep GNNs for…

Network modeling is a critical component for building self-driving Software-Defined Networks, particularly to find optimal routing schemes that meet the goals set by administrators. However, existing modeling techniques do not meet the…

The recent introduction of Graph Neural Networks (GNNs) and their growing popularity in the past few years has enabled the application of deep learning algorithms to non-Euclidean, graph-structured data. GNNs have achieved state-of-the-art…

Recently, Graph Neural Networks (GNNs) have become state-of-the-art algorithms for analyzing non-euclidean graph data. However, to realize efficient GNN training is challenging, especially on large graphs. The reasons are many-folded: 1)…

Recently, deep neural networks have emerged as a solution to solve NP-hard wireless resource allocation problems in real-time. However, multi-layer perceptron (MLP) and convolutional neural network (CNN) structures, which are inherited from…

Graph neural networks (GNNs) have been regarded as the basic model to facilitate deep learning (DL) to revolutionize resource allocation in wireless networks. GNN-based models are shown to be able to learn the structural information about…

Graph neural networks (GNNs) work remarkably well in semi-supervised node regression, yet a rigorous theory explaining when and why they succeed remains lacking. To address this gap, we study an aggregate-and-readout model that encompasses…

It has been observed that message-passing graph neural networks (GNN) sometimes struggle to maintain a healthy balance between the efficient/scalable modeling of long-range dependencies across nodes while avoiding unintended consequences…

Graph neural networks (GNNs), an emerging deep learning model class, can extract meaningful representations from highly expressive graph-structured data and are therefore gaining popularity for wider ranges of applications. However, current…

Recently, graph-based models designed for downstream tasks have significantly advanced research on graph neural networks (GNNs). GNN baselines based on neural message-passing mechanisms such as GCN and GAT perform worse as the network…

In recent years, we have witnessed a surge of Graph Neural Networks (GNNs), most of which can learn powerful representations in an end-to-end fashion with great success in many real-world applications. They have resemblance to Probabilistic…

Graph neural networks (GNNs) have found extensive applications in learning from graph data. However, real-world graphs often possess diverse structures and comprise nodes and edges of varying types. To bolster the generalization capacity of…

6G wireless technology is projected to adopt higher and wider frequency bands, enabled by highly directional beamforming. However, the vast bandwidths available also make the impact of beam squint in massive multiple input and multiple…

Graph neural networks excel at graph representation learning but struggle with heterophilous data and long-range dependencies. And graph transformers address these issues through self-attention, yet face scalability and noise challenges on…

This study analyzes Graph Neural Networks (GNNs) for distribution system state estimation (DSSE) by employing an interpretable Graph Neural Additive Network (GNAN) and by utilizing an edge-conditioned message-passing mechanism. The…

Wireless networks are inherently graph-structured, which can be utilized in graph representation learning to solve complex wireless network optimization problems. In graph representation learning, feature vectors for each entity in the…

Graph neural networks (GNNs) have achieved remarkable success across a wide range of applications, such as recommendation, drug discovery, and question answering. Behind the success of GNNs lies the backpropagation (BP) algorithm, which is…