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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…

Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements…

Recently, graph neural networks have shown the superiority of modeling the complex topological structures in heterogeneous network-based recommender systems. Due to the diverse interactions among nodes and abundant semantics emerging from…

This work presents a novel graph neural network (GNN) architecture, the Feature-specific Interpretable Graph Neural Network (FIGNN), designed to enhance the interpretability of deep learning surrogate models defined on unstructured grids in…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

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) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Modeling and predicting temporal point processes (TPPs) is critical in domains such as neuroscience, epidemiology, finance, and social sciences. We introduce the Spiking Dynamic Graph Network (SDGN), a novel framework that leverages the…

Graph neural networks (GNNs) have demonstrated success in learning representations of brain graphs derived from functional magnetic resonance imaging (fMRI) data. However, existing GNN methods assume brain graphs are static over time and…

Visual recognition relies on understanding the semantics of image tokens and their complex interactions. Mainstream self-attention methods, while effective at modeling global pair-wise relations, fail to capture high-order associations…

In the rapidly evolving field of Heterogeneous Multi-access Edge Computing (HMEC), efficient task offloading plays a pivotal role in optimizing system throughput and resource utilization. However, existing task offloading methods often fall…

Surrogate models are essential in structural analysis and optimization. We propose a heterogeneous graph representation of stiffened panels that accounts for geometrical variability, non-uniform boundary conditions, and diverse loading…

Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the…

In the recent years, the domain of fast flow field prediction has been vastly dominated by pixel-based convolutional neural networks. Yet, the recent advent of graph convolutional neural networks (GCNNs) have attracted a considerable…

Graph Neural Networks (GNNs) have received considerable attention since its introduction. It has been widely applied in various fields due to its ability to represent graph structured data. However, the application of GNNs is constrained by…

Travel time estimation is one of the core tasks for the development of intelligent transportation systems. Most previous works model the road segments or intersections separately by learning their spatio-temporal characteristics to estimate…

Graphs are a powerful data structure to represent relational data and are widely used to describe complex real-world data structures. Probabilistic Graphical Models (PGMs) have been well-developed in the past years to mathematically model…

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…

Heterogeneous graph neural networks (HGNNs) have attracted increasing research interest in recent three years. Most existing HGNNs fall into two classes. One class is meta-path-based HGNNs which either require domain knowledge to handcraft…

Heterogeneous graph neural networks (GNNs) have been successful in handling heterogeneous graphs. In existing heterogeneous GNNs, meta-path plays an essential role. However, recent work pointed out that simple homogeneous graph model…