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We introduce a novel masked pre-training technique for graph neural networks (GNNs) applied to computational fluid dynamics (CFD) problems. By randomly masking up to 40\% of input mesh nodes during pre-training, we force the model to learn…

The inference and training stages of Graph Neural Networks (GNNs) are often dominated by the time required to compute a long sequence of matrix multiplications between the sparse graph adjacency matrix and its embedding. To accelerate these…

Graph Convolutional Networks (GCNs) have emerged as the state-of-the-art method for graph-based learning tasks. However, training GCNs at scale is still challenging, hindering both the exploration of more sophisticated GCN architectures and…

Foundation Models (FMs) serve as a general class for the development of artificial intelligence systems, offering broad potential for generalization across a spectrum of downstream tasks. Despite extensive research into self-supervised…

Graph neural networks (GNNs) have extended the success of deep neural networks (DNNs) to non-Euclidean graph data, achieving ground-breaking performance on various tasks such as node classification and graph property prediction.…

Several distributed frameworks have been developed to scale Graph Neural Networks (GNNs) on billion-size graphs. On several benchmarks, we observe that the graph partitions generated by these frameworks have heterogeneous data distributions…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

Graph Neural Networks (GNN) are indispensable in learning from graph-structured data, yet their rising computational costs, especially on massively connected graphs, pose significant challenges in terms of execution performance. To tackle…

Distributed training of GNNs enables learning on massive graphs (e.g., social and e-commerce networks) that exceed the storage and computational capacity of a single machine. To reach performance comparable to centralized training,…

The increasing prevalence of large-scale graphs poses a significant challenge for graph neural network training, attributed to their substantial computational requirements. In response, graph condensation (GC) emerges as a promising…

Training Graph Neural Networks (GNN) on large graphs is resource-intensive and time-consuming, mainly due to the large graph data that cannot be fit into the memory of a single machine, but have to be fetched from distributed graph storage…

Traditional clustering algorithms often struggle to capture the complex relationships within graphs and generalise to arbitrary clustering criteria. The emergence of graph neural networks (GNNs) as a powerful framework for learning…

Graph-structured data is ubiquitous in the real world, and Graph Neural Networks (GNNs) have become increasingly popular in various fields due to their ability to process such irregular data directly. However, as data scale, GNNs become…

Graph neural networks (GNNs) have gained significant interest for applications such as citation network analysis and drug discovery due to their ability to apply machine learning techniques on graph-structured data. GNNs typically employ a…

Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change.…

Machine-learning force fields can deliver accurate molecular dynamics (MD) at high computational cost. For SO(3)-equivariant models such as MACE, there is little systematic evidence on whether reduced-precision arithmetic and GPU-optimized…

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

Graph Neural Networks (GNNs) unlock new ways of learning from graph-structured data, proving highly effective in capturing complex relationships and patterns. Federated GNNs (FGNNs) have emerged as a prominent distributed learning paradigm…

Graph Convolutional Networks (GCNs) are extensively utilized for deep learning on graphs. The large data sizes of graphs and their vertex features make scalable training algorithms and distributed memory systems necessary. Since the…

Recently, graph neural networks (GNNs) have gained much attention as a growing area of deep learning capable of learning on graph-structured data. However, the computational and memory requirements for training GNNs on large-scale graphs…