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The present paradigm in design and modelling of lattice architected mechanical metamaterials is mostly limited to traditional numerical methods like finite element analysis. Recently, the use of machine learning and artificial intelligence…

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

Graph neural networks (GNNs) have emerged as a popular strategy for handling non-Euclidean data due to their state-of-the-art performance. However, most of the current GNN model designs mainly focus on task accuracy, lacking in considering…

Graph Neural Networks (GNNs) have gained significant momentum recently due to their capability to learn on unstructured graph data. Dynamic GNNs (DGNNs) are the current state-of-the-art for point cloud applications; such applications (viz.…

Machine learning (ML) based models have greatly enhanced the traditional materials discovery and design pipeline. Specifically, in recent years, surrogate ML models for material property prediction have demonstrated success in predicting…

Graph neural networks are gaining attention in fifth-generation (5G) core network digital twins, which are data-driven complex systems with numerous components. Analyzing these data can be challenging due to rare failure types, leading to…

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…

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…

In this work, we seek to improve the velocity reconstruction of clusters by using Graph Neural Networks -- a type of deep neural network designed to analyze sparse, unstructured data. In comparison to the Convolutional Neural Network (CNN)…

Domain decomposition methods (DDMs) are popular solvers for discretized systems of partial differential equations (PDEs), with one-level and multilevel variants. These solvers rely on several algorithmic and mathematical parameters,…

Deep Neural Networks (DNN) are known to be vulnerable to adversarial samples, the detection of which is crucial for the wide application of these DNN models. Recently, a number of deep testing methods in software engineering were proposed…

Graph Neural Networks (GNNs) has been widely used in a variety of fields because of their great potential in representing graph-structured data. However, lacking of rigorous uncertainty estimations limits their application in high-stakes.…

Electronic structure is ubiquitously obtained via density functional theory (DFT), where the charge density plays a central role. This work presents EdenGNN (Equivariant Density Graph Neural Network), a machine learning (ML) charge density…

The rapid progress in image classification has been largely driven by the adoption of Graph Convolutional Networks (GCNs), which offer a robust framework for handling complex data structures. This study introduces a novel approach that…

Automated visual inspection in the semiconductor industry aims to detect and classify manufacturing defects utilizing modern image processing techniques. While an earliest possible detection of defect patterns allows quality control and…

We introduce a computational framework (InterMat) to predict band offsets of semiconductor interfaces using density functional theory (DFT) and graph neural networks (GNN). As a first step, we benchmark OptB88vdW generalized gradient…

Graph neural networks (GNNs) have received massive attention in the field of machine learning on graphs. Inspired by the success of neural networks, a line of research has been conducted to train GNNs to deal with various tasks, such as…

This paper proposes a novel approach using Graph Neural Networks (GNNs) to solve the AC Power Flow problem in power grids. AC OPF is essential for minimizing generation costs while meeting the operational constraints of the grid.…

Computational materials screening studies require fast calculation of the properties of thousands of materials. The calculations are often performed with Density Functional Theory (DFT), but the necessary computer time sets limitations for…

In the realm of industrial manufacturing, product inspection remains a significant bottleneck, with only a small fraction of manufactured items undergoing inspection for surface defects. Advances in imaging systems and AI can allow…