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Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Machine Learning · Computer Science 2026-02-03 Shih-Hsin Wang , Yuhao Huang , Taos Transue , Justin Baker , Jonathan Forstater , Thomas Strohmer , Bao Wang

Caching and prefetching techniques are fundamental to modern computing, serving to bridge the growing performance gap between processors and memory. Traditional prefetching strategies are often limited by their reliance on predefined…

Performance · Computer Science 2025-10-28 F. I. Qowy

Causal discovery from observational data is challenging, especially with large datasets and complex relationships. Traditional methods often struggle with scalability and capturing global structural information. To overcome these…

Machine Learning · Computer Science 2025-07-29 Rezaur Rashid , Gabriel Terejanu

Real data collected from different applications that have additional topological structures and connection information are amenable to be represented as a weighted graph. Considering the node labeling problem, Graph Neural Networks (GNNs)…

Social and Information Networks · Computer Science 2020-02-06 Xiaoxiao Li , Joao Saude

Graph Neural Networks (GNNs) have emerged as promising solutions for collaborative filtering (CF) through the modeling of user-item interaction graphs. The nucleus of existing GNN-based recommender systems involves recursive message passing…

Machine Learning · Computer Science 2024-05-21 Peiyan Zhang , Yuchen Yan , Xi Zhang , Chaozhuo Li , Senzhang Wang , Feiran Huang , Sunghun Kim

This article presents a graph neural network (GNN) based surrogate modeling approach for fluid-acoustic shape optimization. The GNN model transforms mesh-based simulations into a computational graph, enabling global prediction of pressure…

Fluid Dynamics · Physics 2024-12-24 Farnoosh Hadizadeh , Wrik Mallik , Rajeev K. Jaiman

Data-centric methods have shown great potential in understanding and predicting spatiotemporal dynamics, enabling better design and control of the object system. However, deep learning models often lack interpretability, fail to obey…

Machine Learning · Computer Science 2025-01-07 Yuan Mi , Pu Ren , Hongteng Xu , Hongsheng Liu , Zidong Wang , Yike Guo , Ji-Rong Wen , Hao Sun , Yang Liu

Machine Learning surrogates for Computational Fluid Dynamics (CFD), particularly Graph Neural Networks (GNNs) and Transformers, have become a new important approach for accelerating physics simulations. However, we identify a critical…

Machine Learning · Computer Science 2026-05-05 Paul Garnier , Vincent Lannelongue , Elie Hachem

The simulation of microcirculatory blood flow in realistic vascular architectures poses significant challenges due to the multiscale nature of the problem and the topological complexity of capillary networks. In this work, we propose a…

Numerical Analysis · Mathematics 2025-12-12 Paolo Botta , Piermario Vitullo , Thomas Ventimiglia , Andreas Linninger , Paolo Zunino

Here we assess the applicability of graph neural networks (GNNs) for predicting the grain-scale elastic response of polycrystalline metallic alloys. Using GNN surrogate models, grain-averaged stresses during uniaxial elastic tension in Low…

Materials Science · Physics 2022-09-01 Darren C. Pagan , Calvin R. Pash , Austin R. Benson , Matthew P. Kasemer

Machine learning (ML) has been increasingly applied in concrete research to optimize performance and mixture design. However, one major challenge in applying ML to cementitious materials is the limited size and diversity of available…

Computational Engineering, Finance, and Science · Computer Science 2025-12-18 Mahmuda Sharmin , Taihao Han , Jie Huang , Narayanan Neithalath , Gaurav Sant , Aditya Kumar

This work introduces a new approach for accelerating the numerical analysis of time-domain partial differential equations (PDEs) governing complex physical systems. The methodology is based on a combination of a classical reduced-order…

Machine Learning · Computer Science 2024-06-06 Victor Matray , Faisal Amlani , Frédéric Feyel , David Néron

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…

Signal Processing · Electrical Eng. & Systems 2026-01-21 Yuzhu Lei , Qiqi Xiao , Yinghui He , Guanding Yu

A wide range of models have been proposed for Graph Generative Models, necessitating effective methods to evaluate their quality. So far, most techniques use either traditional metrics based on subgraph counting, or the representations of…

Machine Learning · Statistics 2022-06-14 Hamed Shirzad , Kaveh Hassani , Danica J. Sutherland

GNNs have been proven to perform highly effective in various node-level, edge-level, and graph-level prediction tasks in several domains. Existing approaches mainly focus on static graphs. However, many graphs change over time with their…

Machine Learning · Computer Science 2022-06-22 Bahareh Najafi , Saeedeh Parsaeefard , Alberto Leon-Garcia

Computational Intelligence (CI) techniques have shown great potential as a surrogate model of expensive physics simulation, with demonstrated ability to make fast predictions, albeit at the expense of accuracy in some cases. For many…

This paper presents a novel approach for accelerating n-body simulations by integrating a physics-informed graph neural networks (GNN) with traditional numerical methods. Our method implements a leapfrog-based simulation engine to generate…

Machine Learning · Computer Science 2025-04-03 Víctor Ramos-Osuna , Alberto Díaz-Álvarez , Raúl Lara-Cabrera

Graphs are essential representations of many real-world data such as social networks. Recent years have witnessed the increasing efforts made to extend the neural network models to graph-structured data. These methods, which are usually…

Machine Learning · Computer Science 2018-11-07 Yao Ma , Ziyi Guo , Zhaochun Ren , Eric Zhao , Jiliang Tang , Dawei Yin

Feature-based image matching has extensive applications in computer vision. Keypoints detected in images can be naturally represented as graph structures, and Graph Neural Networks (GNNs) have been shown to outperform traditional deep…

Computer Vision and Pattern Recognition · Computer Science 2025-08-29 Xianfeng Song , Yi Zou , Zheng Shi , Zheng Liu

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…

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