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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…

Graph Neural Networks (GNNs) have deeply modified the landscape of numerical simulations by demonstrating strong capabilities in approximating solutions of physical systems. However, their ability to extrapolate beyond their training domain…

Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of Group IV, III-V, and II-VI zinc blende (ZB) semiconductors, powered by crystal Graph-based Neural Networks…

Graph Visualization, also known as Graph Drawing, aims to find geometric embeddings of graphs that optimize certain criteria. Stress is a widely used metric; stress is minimized when every pair of nodes is positioned at their shortest path…

Pressure and flow estimation in Water Distribution Networks (WDN) allows water management companies to optimize their control operations. For many years, mathematical simulation tools have been the most common approach to reconstructing an…

Graph Neural Networks (GNNs) are powerful deep learning models to generate node embeddings on graphs. When applying deep GNNs on large graphs, it is still challenging to perform training in an efficient and scalable way. We propose a novel…

Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…

The rapid development of deep learning has significant implications for the advancement of Computational Fluid Dynamics (CFD). Currently, most pixel-grid-based deep learning methods for flow field prediction exhibit significantly reduced…

This study presents a Graph Neural Networks (GNNs)-based approach for predicting the effective elastic moduli of rocks from their digital CT-scan images. We use the Mapper algorithm to transform 3D digital rock images into graph datasets,…

High-cycle fatigue is a critical performance metric of structural alloys for many applications. The high cost, time, and labor involved in experimental fatigue testing call for efficient and accurate computer models of fatigue life. We…

Learning to reason about relations and dynamics over multiple interacting objects is a challenging topic in machine learning. The challenges mainly stem from that the interacting systems are exponentially-compositional, symmetrical, and…

Graph Neural Networks (GNNs) have become the state-of-the-art method for many applications on graph structured data. GNNs are a model for graph representation learning, which aims at learning to generate low dimensional node embeddings that…

Graph Neural Networks have emerged as an effective machine learning tool for multi-disciplinary tasks such as pharmaceutical molecule classification and chemical reaction prediction, because they can model non-euclidean relationships…

Design and analysis of inelastic materials requires prediction of physical responses that evolve under loading. Numerical simulation of such behavior using finite element (FE) approaches can call for significant time and computational…

In the past three decades, a wide array of computational methodologies and simulation frameworks has emerged to address the complexities of modeling multi-phase flow and transport processes in fractured porous media. The conformal mesh…

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…

Supervised machine learning algorithms, such as graph neural networks (GNN), have successfully predicted material properties. However, the superior performance of GNN usually relies on end-to-end learning on large material datasets, which…

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…

Graph representation learning has been widely studied and demonstrated effectiveness in various graph tasks. Most existing works embed graph data in the Euclidean space, while recent works extend the embedding models to hyperbolic or…

Graph Neural Networks (GNNs) are widely used for learning on graph-structured data, but scaling GNN training to massive graphs remains challenging. To enable scalable distributed training, graphs are divided into smaller partitions that are…