Related papers: Graph-based machine learning beyond stable materia…

The prediction of phase diagrams in the search for new phases is a complex and computationally intensive task. Density functional theory provides, in many situations, the desired accuracy, but its throughput becomes prohibitively limited as…

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) 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…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

Graph neural networks (GNNs) model nonlinear representations in graph data with applications in distributed agent coordination, control, and planning among others. Current GNN architectures assume ideal scenarios and ignore link…

Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the…

In recent years, Graph Neural Network (GNN) based models have shown promising results in simulating physics of complex systems. However, training dedicated graph network based physics simulators can be costly, as most models are confined to…

Carbon fiber and graphene-based nanostructures such as carbon nanotubes (CNTs) and defective structures have extraordinary potential as strong and lightweight materials. A longstanding bottleneck has been lack of understanding and…

We explore the use of graph neural networks (GNNs) to model spatial processes in which there is no a priori graphical structure. Similar to finite element analysis, we assign nodes of a GNN to spatial locations and use a computational…

Graph neural networks (GNNs) have been widely used in representation learning on graphs and achieved state-of-the-art performance in tasks such as node classification and link prediction. However, most existing GNNs are designed to learn…

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…

Over the last few years, we have witnessed the availability of an increasing data generated from non-Euclidean domains, which are usually represented as graphs with complex relationships, and Graph Neural Networks (GNN) have gained a high…

Graph neural networks (GNN) are a promising tool to predict magnetic properties of large multi-grain structures, which can speed up the search for rare-earth free permanent magnets. In this paper, we use our magnetic simulation data to…

Graphs are a commonly used construct for representing relationships between elements in complex high dimensional datasets. Many real-world phenomenon are dynamic in nature, meaning that any graph used to represent them is inherently…

Inspired by convolutional neural networks on 1D and 2D data, graph convolutional neural networks (GCNNs) have been developed for various learning tasks on graph data, and have shown superior performance on real-world datasets. Despite their…

The integration of Graph Neural Networks (GNNs) and Neural Ordinary and Partial Differential Equations has been extensively studied in recent years. GNN architectures powered by neural differential equations allow us to reason about their…

The landscape of condensed matter physics is facing an unprecedented data surge driven by high-throughput ab initio workflows and rapidly expanding experimental datasets. Traditional first-principles methods such as Density Functional…

Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…

Graph Neural Networks (GNNs) have become the leading paradigm for learning on (static) graph-structured data. However, many real-world systems are dynamic in nature, since the graph and node/edge attributes change over time. In recent…

Graph neural networks (GNNs) have significantly improved the representation power for graph-structured data. Despite of the recent success of GNNs, the graph convolution in most GNNs have two limitations. Since the graph convolution is…