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Network data can be conveniently modeled as a graph signal, where data values are assigned to nodes of a graph that describes the underlying network topology. Successful learning from network data is built upon methods that effectively…

Graph neural networks (GNN) have shown outstanding applications in many fields where data is fundamentally represented as graphs (e.g., chemistry, biology, recommendation systems). In this vein, communication networks comprise many…

Dislocation mobility, which dictates the response of dislocations to an applied stress, is a fundamental property of crystalline materials that governs the evolution of plastic deformation. Traditional approaches for deriving mobility laws…

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…

Graph neural networks (GNN) has been demonstrated to be effective in classifying graph structures. To further improve the graph representation learning ability, hierarchical GNN has been explored. It leverages the differentiable pooling to…

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

Graph structured data, specifically text-attributed graphs (TAG), effectively represent relationships among varied entities. Such graphs are essential for semi-supervised node classification tasks. Graph Neural Networks (GNNs) have emerged…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Graph Neural Networks (GNNs) have paved the way for being a cornerstone in graph-related learning tasks. Yet, the ability of GNNs to capture structural interactions within graphs remains under-explored. In this work, we address this gap by…

Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…

Hypergraphs, with their capacity to depict high-order relationships, have emerged as a significant extension of traditional graphs. Although Graph Neural Networks (GNNs) have remarkable performance in graph representation learning, their…

In recent years, graph neural network (GNN) based approaches have emerged as a powerful technique to encode complex topological structure of crystal materials in an enriched representation space. These models are often supervised in nature…

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

Graph neural networks (GNNs) are composed of layers consisting of graph convolutions and pointwise nonlinearities. Due to their invariance and stability properties, GNNs are provably successful at learning representations from data…

Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i)…

Here we assess the applicability of graph neural networks (GNNs) for predicting the grain-scale elastic response of polycrystalline metallic alloys. Using GNN surrogate models, grain-averaged stresses during uniaxial elastic tension in Low…

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

Accurately predicting the elastic properties of crystalline solids is vital for computational materials science. However, traditional atomistic scale ab initio approaches are computationally intensive, especially for studying complex…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

Graph Neural Networks (GNNs), neural network architectures targeted to learning representations of graphs, have become a popular learning model for prediction tasks on nodes, graphs and configurations of points, with wide success in…