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Scalability of Graph Neural Networks (GNNs) remains a significant challenge. To tackle this, methods like coarsening, condensation, and computation trees are used to train on a smaller graph, resulting in faster computation. Nonetheless,…

The advent of Graph Neural Networks (GNNs) has revolutionized the field of machine learning, offering a novel paradigm for learning on graph-structured data. Unlike traditional neural networks, GNNs are capable of capturing complex…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Optimizing the performance of computational fluid dynamics (CFD) applications accelerated by graphics processing units (GPUs) is crucial for efficient simulations. In this study, we employed a machine learning-based autotuning technique to…

Graph convolutional networks (GCNs) have demonstrated superiority in graph-based learning tasks. However, training GCNs on full graphs is particularly challenging, due to the following two challenges: (1) the associated feature tensors can…

Training Graph Neural Networks(GNNs) on a large monolithic graph presents unique challenges as the graph cannot fit within a single machine and it cannot be decomposed into smaller disconnected components. Distributed sampling-based…

Graph Neural Networks (GNNs) have shown success in many real-world applications that involve graph-structured data. Most of the existing single-node GNN training systems are capable of training medium-scale graphs with tens of millions of…

Modern machine learning techniques are successfully being adapted to data modeled as graphs. However, many real-world graphs are typically very large and do not fit in memory, often making the problem of training machine learning models on…

Despite the significant potential of Foundation Models (FMs) in medical imaging, their application to prognosis prediction remains challenging due to data scarcity, class imbalance, and task complexity, which limit their clinical adoption.…

Machine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training accurate CG models remains a challenge. A widely used…

Graph neural networks (GNNs) have been proposed for a wide range of graph-related learning tasks. In particular, in recent years, an increasing number of GNN systems were applied to predict molecular properties. However, a direct impediment…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Recent advances in deep learning have accelerated its use in various applications, such as cellular image analysis and molecular discovery. In molecular discovery, a generative adversarial network (GAN), which comprises a discriminator to…

Graph Neural Networks (GNNs) have shown superior performance in node classification. However, GNNs perform poorly in the Few-Shot Node Classification (FSNC) task that requires robust generalization to make accurate predictions for unseen…

Convolutional Neural Networks (CNNs) have shown to be powerful classification tools in tasks that range from check reading to medical diagnosis, reaching close to human perception, and in some cases surpassing it. However, the problems to…

Graph Neural Networks (GNNs) offer a compact and computationally efficient way to learn embeddings and classifications on graph data. GNN models are frequently large, making distributed minibatch training necessary. The primary contribution…

Graph similarity search is among the most important graph-based applications, e.g. finding the chemical compounds that are most similar to a query compound. Graph similarity computation, such as Graph Edit Distance (GED) and Maximum Common…

Graph Neural Networks (GNNs) are a powerful tool for handling structured graph data and addressing tasks such as node classification, graph classification, and clustering. However, the sparse nature of GNN computation poses new challenges…

Dynamic Graph Neural Network (DGNN) has shown a strong capability of learning dynamic graphs by exploiting both spatial and temporal features. Although DGNN has recently received considerable attention by AI community and various DGNN…

Graph Neural Networks (GNNs) have shown superior performance for semi-supervised learning of numerous web applications, such as classification on web services and pages, analysis of online social networks, and recommendation in e-commerce.…