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Graph Neural Networks (GNNs) have shown significant promise in various domains, such as recommendation systems, bioinformatics, and network analysis. However, the irregularity of graph data poses unique challenges for efficient computation,…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Software defect prediction (SDP) aims to identify high-risk defect modules in software development, optimizing resource allocation. While previous studies show that dependency network metrics improve defect prediction, most methods focus on…

Deep convolutional neural network (CNN) training via iterative optimization has had incredible success in finding optimal parameters. However, modern CNN architectures often contain millions of parameters. Thus, any given model for a single…

Graph neural networks (GNNs) excel in graph representation learning by integrating graph structure and node features. Existing GNNs, unfortunately, fail to account for the uncertainty of class probabilities that vary with the depth of the…

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN…

Graph transformer networks (GTN) are a variant of graph convolutional networks (GCN) that are targeted to heterogeneous graphs in which nodes and edges have associated type information that can be exploited to improve inference accuracy.…

Graph Neural Networks (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…

Graph neural networks (GNNs) have become a core paradigm for learning on relational data. In materials science, equivariant GNNs (EGNNs) have emerged as a compelling backbone for crystalline-structure prediction, owing to their ability to…

Graph-based neural networks and, specifically, message-passing neural networks (MPNNs) have shown great potential in predicting physical properties of solids. In this work, we train an MPNN to first classify materials through density…

Graph neural networks are recognized for their strong performance across various applications, with the backpropagation algorithm playing a central role in the development of most GNN models. However, despite its effectiveness, BP has…

Graph Neural Networks (GNNs) are vital for learning from graph-structured data, enabling applications in network analysis, recommendation systems, and speech analytics. Deploying them on edge devices like client PCs and laptops enhances…

Fraud detection on graph data can be viewed as a demanding task that requires distinguishing between different types of nodes. Because graph neural networks (GNNs) are naturally suited for processing information encoded in graph form…

The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationally expensive even with density functional theory due to the…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

In massive multi-input multi-output (MIMO) systems, the main bottlenecks of location- and orientation-assisted beam alignment using deep neural networks (DNNs) are large training overhead and significant performance degradation. This paper…

Graph Neural Networks (GNNs) have shown success in learning from graph structured data containing node/edge feature information, with application to social networks, recommendation, fraud detection and knowledge graph reasoning. In this…

Machine learning (ML) is becoming increasingly popular for predicting material properties to accelerate materials discovery. Because material properties are strongly affected by its crystal structure, a key issue is converting the crystal…

Nonlinear optical (NLO) materials for generating lasers via second harmonic generation (SHG) are highly sought in today's technology. However, discovering novel materials with considerable SHG is challenging due to the time-consuming and…

The practical applications of determining the relative difference in adsorption energies are extensive, such as identifying optimal catalysts, calculating reaction energies, and determining the lowest adsorption energy on a catalytic…