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Many of today's most interesting questions involve understanding and interpreting complex relationships within graph-based structures. For instance, in materials science, predicting material properties often relies on analyzing the…

Graph neural networks (GNNs) are composed of layers consisting of graph convolutions and pointwise nonlinearities. Due to their invariance and stability properties, GNNs are provably successful at learning representations from data…

Graph Convolutional Neural Networks (GCNNs) are generalizations of CNNs to graph-structured data, in which convolution is guided by the graph topology. In many cases where graphs are unavailable, existing methods manually construct graphs…

The growing use of deep learning necessitates efficient network design and deployment, making neural predictors vital for estimating attributes such as accuracy and latency. Recently, Graph Neural Networks (GNNs) and transformers have shown…

Graph Neural Networks (GNNs) have emerged as promising solutions for collaborative filtering (CF) through the modeling of user-item interaction graphs. The nucleus of existing GNN-based recommender systems involves recursive message passing…

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), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

Graph neural networks (GNNs) have pushed the state-of-the-art (SOTA) for performance in learning and predicting on large-scale data present in social networks, biology, etc. Since integrated circuits (ICs) can naturally be represented as…

Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can…

Numerical simulation of multi-phase fluid dynamics in porous media is critical for many energy and environmental applications in Earth's subsurface. Data-driven surrogate modeling provides computationally inexpensive alternatives to…

The determination of charged particle trajectories in collisions at the CERN Large Hadron Collider (LHC) is an important but challenging problem, especially in the high interaction density conditions expected during the future…

Graph Neural Networks (GNNs) have emerged as a powerful technique for learning on relational data. Owing to the relatively limited number of message passing steps they perform -- and hence a smaller receptive field -- there has been…

Graph neural networks (GNNs) naturally align with sparse operators and unstructured discretizations, making them a promising paradigm for physics-informed machine learning in computational mechanics. Motivated by discrete physics losses and…

Many scientific and engineering processes produce spatially unstructured data. However, most data-driven models require a feature matrix that enforces both a set number and order of features for each sample. They thus cannot be easily…

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…

Networks are ubiquitous in the real world. Link prediction, as one of the key problems for network-structured data, aims to predict whether there exists a link between two nodes. The traditional approaches are based on the explicit…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Contemporary research advances in nanotechnology and material science are rooted in the emergence of nanodevices as a versatile tool that harmonizes sensing, computing, wireless communication, data storage, and energy harvesting. These…

Graph Neural Networks (GNNs) have emerged as a powerful framework for modeling complex interconnected systems, hence making them particularly well-suited to address the growing challenges of next-generation Internet of Things (NG-IoT)…

Graph Neural Networks (GNNs) have exploded onto the machine learning scene in recent years owing to their capability to model and learn from graph-structured data. Such an ability has strong implications in a wide variety of fields whose…