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Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively…

Graph representation learning has attracted much attention in supporting high quality candidate search at scale. Despite its effectiveness in learning embedding vectors for objects in the user-item interaction network, the computational…

Graph Neural Networks (GNNs) bring the power of deep representation learning to graph and relational data and achieve state-of-the-art performance in many applications. GNNs compute node representations by taking into account the topology…

Graph neural networks (GNNs) fuel diverse machine learning tasks involving graph-structured data, ranging from predicting protein structures to serving personalized recommendations. Real-world graph data must often be stored distributed…

As the emerging trend of graph-based deep learning, Graph Neural Networks (GNNs) excel for their capability to generate high-quality node feature vectors (embeddings). However, the existing one-size-fits-all GNN implementations are…

Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Graph neural networks…

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN…

Graph Neural Networks (GNNs) have been shown to possess strong representation abilities over graph data. However, GNNs are vulnerable to adversarial attacks, and even minor perturbations to the graph structure can significantly degrade…

Generalized planning using deep reinforcement learning (RL) combined with graph neural networks (GNNs) has shown promising results in various symbolic planning domains described by PDDL. However, existing approaches typically represent…

Graph Neural Networks (GNNs) are becoming a promising technique in various domains due to their excellent capabilities in modeling non-Euclidean data. Although a spectrum of accelerators has been proposed to accelerate the inference of…

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…

Graph Neural Networks (GNNs) have emerged as powerful tools for supervised machine learning over graph-structured data, while sampling-based node representation learning is widely utilized in unsupervised learning. However, scalability…

In the past three decades, a wide array of computational methodologies and simulation frameworks has emerged to address the complexities of modeling multi-phase flow and transport processes in fractured porous media. The conformal mesh…

Full-graph training of graph neural networks (GNNs) is widely used as it enables direct validation of algorithmic improvements by preserving complete neighborhood information. However, it typically requires multiple GPUs or servers,…

Modern neuroimaging techniques, such as diffusion tensor imaging (DTI) and functional magnetic resonance imaging (fMRI), enable us to model the human brain as a brain network or connectome. Capturing brain networks' structural information…

Graph Convolutional Networks (GCNs) achieve an impressive performance due to the remarkable representation ability in learning the graph information. However, GCNs, when implemented on a deep network, require expensive computation power,…

Graph Neural Networks (GNNs) are a computationally efficient method to learn embeddings and classifications on graph data. However, GNN training has low computational intensity, making communication costs the bottleneck for scalability.…

Graph Neural Networks (GNNs) are powerful tools for learning graph-structured data, but their scalability is hindered by inefficient mini-batch generation, data transfer bottlenecks, and costly inter-GPU synchronization. Existing training…

Graph Neural Networks (GNNs) have been studied through the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the…

Graph Neural Networks (GNNs) are emerging machine learning models on graphs. Although sufficiently deep GNNs are shown theoretically capable of fully preserving graph structures, most existing GNN models in practice are shallow and…