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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…

Normalization is known to help the optimization of deep neural networks. Curiously, different architectures require specialized normalization methods. In this paper, we study what normalization is effective for Graph Neural Networks (GNNs).…

Graph Neural Networks (GNNs) have shown promising results in modeling graphs in various tasks. The training of GNNs, especially on specialized tasks such as bioinformatics, demands extensive expert annotations, which are expensive and…

Graph Neural Networks (GNNs) have shown success in learning from graph-structured data, with applications to fraud detection, recommendation, and knowledge graph reasoning. However, training GNN efficiently is challenging because: 1) GPU…

Graph neural networks (GNNs), an emerging class of machine learning models for graphs, have gained popularity for their superior performance in various graph analytical tasks. Mini-batch training is commonly used to train GNNs on large…

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 (GNN) can capture the geometric properties of neural representations in EEG data. Here we utilise those to study how reinforcement-based motor learning affects neural activity patterns during motor planning, leveraging…

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.…

Training large scale Graph Neural Networks (GNNs) requires significant computational resources, and the process is highly data-intensive. One of the most effective ways to reduce resource requirements is minibatch training coupled with…

Graph neural networks (GNNs) have demonstrated their effectiveness in various tasks supported by their generalization capabilities. However, the current analysis of GNN generalization relies on the assumption that training and testing data…

Graph Neural Networks (GNNs) are a framework for graph representation learning, where a model learns to generate low dimensional node embeddings that encapsulate structural and feature-related information. GNNs are usually trained in an…

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,…

This paper studies the interplay between learning algorithms and graph structure for graph neural networks (GNNs). Existing theoretical studies on the learning dynamics of GNNs primarily focus on the convergence rates of learning algorithms…

We address the efficiency issue for the construction of a deep graph neural network (GNN). The approach exploits the idea of representing each input graph as a fixed point of a dynamical system (implemented through a recurrent neural…

Convolutional networks (ConvNets) have become a popular approach to computer vision. It is important to accelerate ConvNet training, which is computationally costly. We propose a novel parallel algorithm based on decomposition into a set of…

Recent advances in neural algorithmic reasoning with graph neural networks (GNNs) are propped up by the notion of algorithmic alignment. Broadly, a neural network will be better at learning to execute a reasoning task (in terms of sample…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

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 neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…

The first provably efficient algorithm for learning graph neural networks (GNNs) with one hidden layer for node information convolution is provided in this paper. Two types of GNNs are investigated, depending on whether labels are attached…