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With massive amounts of atomic simulation data available, there is a huge opportunity to develop fast and accurate machine learning models to approximate expensive physics-based calculations. The key quantity to estimate is atomic forces,…

The adaptability of the convolutional neural network (CNN) technique for aerodynamic meta-modeling tasks is probed in this work. The primary objective is to develop suitable CNN architecture for variable flow conditions and object geometry,…

Machine Learning · Statistics 2018-01-18 Yao Zhang , Woong-Je Sung , Dimitri Mavris

Graph Neural Networks (GNNs) have become the de facto standard for learning on relational data. While traditional GNNs' message passing is well suited for vector-valued node features, there are cases in which node features are better…

Machine Learning · Computer Science 2026-05-21 André Ribeiro , Ana Luiza Tenório , Tiago da Silva , Diego Mesquita

The past few years has witnessed the dominance of Graph Convolutional Networks (GCNs) over human motion prediction.Various styles of graph convolutions have been proposed, with each one meticulously designed and incorporated into a…

Computer Vision and Pattern Recognition · Computer Science 2023-12-20 Xinshun Wang , Qiongjie Cui , Chen Chen , Mengyuan Liu

The Population-Based Structural Health Monitoring (PBSHM) paradigm has recently emerged as a promising approach to enhance data-driven assessment of engineering structures by facilitating transfer learning between structures with some…

Computational Engineering, Finance, and Science · Computer Science 2025-09-17 Xudong Jian , Yutong Xia , Gregory Duthé , Kiran Bacsa , Wei Liu , Eleni Chatzi

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…

Materials Science · Physics 2023-10-12 Pratik Brahma , Krishnakumar Bhattaram , Sayeef Salahuddin

Convolutional Neural Networks(CNNs) has achieved remarkable performance breakthrough in Euclidean structure data. Recently, aggregation-transformation based Graph Neural networks(GNNs) gradually produce a powerful performance on…

Machine Learning · Computer Science 2021-02-05 Jingzhao Hu , Xiaoqi Zhang , Qiaomei Jia , Chen Wang , Qirong Bu , Jun Feng

Graph neural networks (GNNs) have significantly improved the representation power for graph-structured data. Despite of the recent success of GNNs, the graph convolution in most GNNs have two limitations. Since the graph convolution is…

Machine Learning · Computer Science 2021-12-30 Jinyoung Park , Sungdong Yoo , Jihwan Park , Hyunwoo J. Kim

Dynamic graphs provide a flexible data abstraction for modelling many sorts of real-world systems, such as transport, trade, and social networks. Graph neural networks (GNNs) are powerful tools allowing for different kinds of prediction and…

Machine Learning · Statistics 2025-03-27 Ed Davis , Ian Gallagher , Daniel John Lawson , Patrick Rubin-Delanchy

Graph Neural Networks (GNNs) are deep-learning architectures designed for graph-type data, where understanding relationships among individual observations is crucial. However, achieving promising GNN performance, especially on unseen data,…

Machine Learning · Computer Science 2024-05-22 Lequan Lin , Dai Shi , Andi Han , Zhiyong Wang , Junbin Gao

In this paper, we develop a novel Backtrackless Aligned-Spatial Graph Convolutional Network (BASGCN) model to learn effective features for graph classification. Our idea is to transform arbitrary-sized graphs into fixed-sized backtrackless…

Machine Learning · Computer Science 2020-09-08 Lu Bail , Lixin Cui , Yuhang Jiao , Luca Rossi , Edwin R. Hancock

Real-time particle transverse momentum ($p_T$) estimation in high-energy physics demands algorithms that are both efficient and accurate under strict hardware constraints. Static machine learning models degrade under high pileup and lack…

Machine Learning · Computer Science 2026-04-21 Md Abrar Jahin , Shahriar Soudeep , M. F. Mridha , Muhammad Mostafa Monowar , Md. Abdul Hamid

Graph Convolutional Neural Networks (GCNN) are becoming a preferred model for data processing on irregular domains, yet their analysis and principles of operation are rarely examined due to the black box nature of NNs. To this end, we…

Machine Learning · Computer Science 2021-08-25 Ljubisa Stankovic , Danilo Mandic

The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…

Social and Information Networks · Computer Science 2020-08-03 Xing Li , Wei Wei , Xiangnan Feng , Xue Liu , Zhiming Zheng

Sensing the fluid flow around an arbitrary geometry entails extrapolating from the physical quantities perceived at its surface in order to reconstruct the features of the surrounding fluid. This is a challenging inverse problem, yet one…

Computational Engineering, Finance, and Science · Computer Science 2023-01-10 Gregory Duthé , Imad Abdallah , Sarah Barber , Eleni Chatzi

Graph Neural Networks (GNNs) are a powerful tool for machine learning on graphs.GNNs combine node feature information with the graph structure by recursively passing neural messages along edges of the input graph. However, incorporating…

Machine Learning · Computer Science 2019-11-15 Rex Ying , Dylan Bourgeois , Jiaxuan You , Marinka Zitnik , Jure Leskovec

We study a recent class of models which uses graph neural networks (GNNs) to improve forecasting in multivariate time series. The core assumption behind these models is that there is a latent graph between the time series (nodes) that…

Deep learning models have been shown to outperform methods that rely on summary statistics, like the power spectrum, in extracting information from complex cosmological data sets. However, due to differences in the subgrid physics…

Cosmology and Nongalactic Astrophysics · Physics 2024-04-16 Andrea Roncoli , Aleksandra Ćiprijanović , Maggie Voetberg , Francisco Villaescusa-Navarro , Brian Nord

Despite their widespread use, purely data-driven methods often suffer from overfitting, lack of physical consistency, and high data dependency, particularly when physical constraints are not incorporated. This study introduces a novel data…

Fluid Dynamics · Physics 2025-07-28 M. Quattromini , M. A. Bucci , S. Cherubini , O. Semeraro

We propose an end-to-end framework based on a Graph Neural Network (GNN) to balance the power flows in energy grids. The balancing is framed as a supervised vertex regression task, where the GNN is trained to predict the current and power…

Machine Learning · Computer Science 2022-08-15 Jonas Berg Hansen , Stian Normann Anfinsen , Filippo Maria Bianchi