Related papers: A Roadmap for Applying Graph Neural Networks to Nu…

Training graph neural networks on large datasets has long been a challenge. Traditional approaches include efficiently representing the whole graph in-memory, designing parameter efficient and sampling-based models, and graph partitioning…

Graph neural networks (GNNs) are powerful graph-based machine-learning models that are popular in various domains, e.g., social media, transportation, and drug discovery. However, owing to complex data representations, GNNs do not easily…

Graph Neural Networks (GNNs) and their message passing framework that leverages both structural and feature information, have become a standard method for solving graph-based machine learning problems. However, these approaches still…

Graph neural networks (GNNs) have achieved great success in various graph problems. However, most GNNs are Message Passing Neural Networks (MPNNs) based on the homophily assumption, where nodes with the same label are connected in graphs.…

Geometric deep learning is an emerging technique in Artificial Intelligence (AI) driven cheminformatics, however the unique implications of different Graph Neural Network (GNN) architectures are poorly explored, for this space. This study…

Graph Neural Networks (GNNs) have recently emerged as a robust framework for graph-structured data. They have been applied to many problems such as knowledge graph analysis, social networks recommendation, and even Covid19 detection and…

Graph Neural Networks (GNNs) have emerged as powerful tools for modeling complex, interconnected data, making them particularly well suited for a wide range of Intelligent Transportation System (ITS) applications. This survey presents the…

Metallic Glasses (MGs) are widely used materials that are stronger than steel while being shapeable as plastic. While understanding the structure-property relationship of MGs remains a challenge in materials science, studying their energy…

Graph Neural Networks (GNNs) are powerful machine learning prediction models on graph-structured data. However, GNNs lack rigorous uncertainty estimates, limiting their reliable deployment in settings where the cost of errors is…

Graph classification is an important area in both modern research and industry. Multiple applications, especially in chemistry and novel drug discovery, encourage rapid development of machine learning models in this area. To keep up with…

We explore different strategies to integrate prior domain knowledge into the design of a deep neural network (DNN). We focus on graph neural networks (GNN), with a use case of estimating the potential energy of chemical systems (molecules…

Graph Neural Networks (GNNs) have recently been explored as surrogate models for numerical simulations. While their applications in computational fluid dynamics have been investigated, little attention has been given to structural problems,…

While Graph Neural Network (GNN) has shown superiority in learning node representations of homogeneous graphs, leveraging GNN on heterogeneous graphs remains a challenging problem. The dominating reason is that GNN learns node…

Traffic forecasting is a core element of intelligent traffic monitoring system. Approaches based on graph neural networks have been widely used in this task to effectively capture spatial and temporal dependencies of road networks. However,…

The performance analytics domain in High Performance Computing (HPC) uses tabular data to solve regression problems, such as predicting the execution time. Existing Machine Learning (ML) techniques leverage the correlations among features…

Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of…

Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively…

Message-passing neural networks (MPNNs) have been successfully applied to representation learning on graphs in a variety of real-world applications. However, two fundamental weaknesses of MPNNs' aggregators limit their ability to represent…

We explore the feasibility of combining Graph Neural Network-based policy architectures with Deep Reinforcement Learning as an approach to problems in systems. This fits particularly well with operations on networks, which naturally take…

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful…