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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…

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,…

Recently Graph Neural Network (GNN) has been applied successfully to various NLP tasks that require reasoning, such as multi-hop machine reading comprehension. In this paper, we consider a novel case where reasoning is needed over graphs…

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…

Graph Neural Networks (GNNs) are playing an increasingly important role in the efficient operation and security of computing systems, with applications in workload scheduling, anomaly detection, and resource management. However, their…

In recent years, pre-trained graph neural networks (GNNs) have been developed as general models which can be effectively fine-tuned for various potential downstream tasks in materials science, and have shown significant improvements in…

Graph convolutional networks (GCNs) have gained popularity due to high performance achievable on several downstream tasks including node classification. Several architectural variants of these networks have been proposed and investigated…

Graph neural networks (GNNs) have emerged as a powerful tool to process graph-based data in fields like communication networks, molecular interactions, chemistry, social networks, and neuroscience. GNNs are characterized by the ultra-sparse…

Jet substructure provides one of the most exciting new approaches for searching for physics in and beyond the Standard Model at the Large Hadron Collider. Modern jet substructure searches are often performed with Neural Network (NN) taggers…

In this paper, we benchmark several existing graph neural network (GNN) models on different datasets for link predictions. In particular, the graph convolutional network (GCN), GraphSAGE, graph attention network (GAT) as well as variational…

Graph Convolutional Networks (GCNs) have proven to be successful tools for semi-supervised learning on graph-based datasets. For sparse graphs, linear and polynomial filter functions have yielded impressive results. For large non-sparse…

Graph Neural Networks (GNNs) have been popularly used for analyzing non-Euclidean data such as social network data and biological data. Despite their success, the design of graph neural networks requires a lot of manual work and domain…

Geometric graphs are a special kind of graph with geometric features, which are vital to model many scientific problems. Unlike generic graphs, geometric graphs often exhibit physical symmetries of translations, rotations, and reflections,…

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…

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in…

Graph neural architecture search has received a lot of attention as Graph Neural Networks (GNNs) has been successfully applied on the non-Euclidean data recently. However, exploring all possible GNNs architectures in the huge search space…

The work function and cleavage energy of a surface are critical properties that determine the viability of materials in electronic emission applications, semiconductor devices, and heterogeneous catalysis. While first principles…

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…

Geometric deep learning enables the encoding of physical symmetries in modeling 3D objects. Despite rapid progress in encoding 3D symmetries into Graph Neural Networks (GNNs), a comprehensive evaluation of the expressiveness of these…

The successful integration of machine learning models into decision support tools for grid operation hinges on effectively capturing the topological changes in daily operations. Frequent grid reconfigurations and N-k security analyses have…