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This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

Graph Foundation Models (GFMs) have emerged as a frontier in graph learning, which are expected to deliver transferable representations across diverse tasks. However, GFMs remain constrained by in-memory bottlenecks: they attempt to encode…

Graph Neural Networks (GNNs) have demonstrated remarkable success in various applications, yet they often struggle to capture long-range dependencies (LRD) effectively. This paper introduces GraphMinNet, a novel GNN architecture that…

Developing scalable solutions for training Graph Neural Networks (GNNs) for link prediction tasks is challenging due to the high data dependencies which entail high computational cost and huge memory footprint. We propose a new method for…

Reservoir simulations are computationally expensive in the well control and well placement optimization. Generally, numerous simulation runs (realizations) are needed in order to achieve the optimal well locations. In this paper, we propose…

Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small…

Graph Convolutional Networks (GCNs) have emerged as the state-of-the-art deep learning model for representation learning on graphs. It is challenging to accelerate training of GCNs, due to (1) substantial and irregular data communication to…

Graph foundation models face several fundamental challenges including transferability across datasets and data scarcity, which calls into question the very feasibility of graph foundation models. However, despite similar challenges, the…

Graph Neural Networks (GNNs) have become a central tool for learning on graph-structured data, yet their applicability to real-world systems remains limited by key challenges such as scalability, temporality, directionality, data…

Graph neural networks (GNNs) demonstrate outstanding performance in a broad range of applications. While the majority of GNN applications assume that a graph structure is given, some recent methods substantially expanded the applicability…

An increasing number of machine learning tasks require dealing with large graph datasets, which capture rich and complex relationship among potentially billions of elements. Graph Neural Network (GNN) becomes an effective way to address the…

Graph Neural Networks (GNNs) rely on graph convolutions to exploit meaningful patterns in networked data. Based on matrix multiplications, convolutions incur in high computational costs leading to scalability limitations in practice. To…

Graph Neural Networks (GNNs) have achieved state-of-the-art (SOTA) performance in diverse domains. However, training GNNs on large-scale graphs poses significant challenges due to high memory demands and significant communication overhead…

Quantum Graph Neural Networks (QGNNs) offer a promising approach to combining quantum computing with graph-structured data processing. While classical Graph Neural Networks (GNNs) are scalable and robust, existing QGNNs often lack…

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

The foundation model has heralded a new era in artificial intelligence, pretraining a single model to offer cross-domain transferability on different datasets. Graph neural networks excel at learning graph data, the omnipresent…

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

Graph neural networks (GNNs) have demonstrated great success in representation learning for graph-structured data. The layer-wise graph convolution in GNNs is shown to be powerful at capturing graph topology. During this process, GNNs are…

Foundation models have emerged as critical components in a variety of artificial intelligence applications, and showcase significant success in natural language processing and several other domains. Meanwhile, the field of graph machine…

Graph foundation models (GFMs) have recently attracted interest due to the promise of graph neural network (GNN) architectures that generalize zero-shot across graphs of arbitrary scales, feature dimensions, and domains. While existing work…