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We show that viewing graphs as sets of node features and incorporating structural and positional information into a transformer architecture is able to outperform representations learned with classical graph neural networks (GNNs). Our…

Machine Learning · Computer Science 2021-06-11 Grégoire Mialon , Dexiong Chen , Margot Selosse , Julien Mairal

Deep-learning-based surrogate models provide an efficient complement to numerical simulations for subsurface flow problems such as CO$_2$ geological storage. Accurately capturing the impact of faults on CO$_2$ plume migration remains a…

Machine Learning · Computer Science 2023-06-19 Xin Ju , François P. Hamon , Gege Wen , Rayan Kanfar , Mauricio Araya-Polo , Hamdi A. Tchelepi

Phase-field modeling is an effective but computationally expensive method for capturing the mesoscale morphological and microstructure evolution in materials. Hence, fast and generalizable surrogate models are needed to alleviate the cost…

Materials Science · Physics 2022-07-01 Vivek Oommen , Khemraj Shukla , Somdatta Goswami , Remi Dingreville , George Em Karniadakis

We propose GNN-Surrogate, a graph neural network-based surrogate model to explore the parameter space of ocean climate simulations. Parameter space exploration is important for domain scientists to understand the influence of input…

Atmospheric and Oceanic Physics · Physics 2022-02-23 Neng Shi , Jiayi Xu , Skylar W. Wurster , Hanqi Guo , Jonathan Woodring , Luke P. Van Roekel , Han-Wei Shen

The interaction of neural networks with physical equations offers a wide range of applications. We provide a method which enables a neural network to transform objects subject to given physical constraints. Therefore an U-Net architecture…

Artificial Intelligence · Computer Science 2021-03-22 Lukas Harsch , Johannes Burgbacher , Stefan Riedelbauch

We introduce a pioneering approach to self-supervised learning for point clouds, employing a geometrically informed mask selection strategy called GeoMask3D (GM3D) to boost the efficiency of Masked Auto Encoders (MAE). Unlike the…

Recent advances in machine learning have demonstrated an enormous utility of deep learning approaches, particularly Graph Neural Networks (GNNs) for materials science. These methods have emerged as powerful tools for high-throughput…

Computational Physics · Physics 2025-05-23 Junchi Liu , Ying Tang , Sergei Tretiak , Wenhui Duan , Liujiang Zhou

Accurate simulation of granular flow dynamics is crucial for assessing various geotechnical risks, including landslides and debris flows. Granular flows involve a dynamic rearrangement of particles exhibiting complex transitions from…

Geophysics · Physics 2023-12-13 Yongjin Choi , Krishna Kumar

Accurate flood forecasting remains a challenge for water-resource management, as it demands modeling of local, time-varying runoff drivers (e.g., rainfall-induced peaks, baseflow trends) and complex spatial interactions across a river…

Machine Learning · Computer Science 2025-09-03 Aishwarya Sarkar , Autrin Hakimi , Xiaoqiong Chen , Hai Huang , Chaoqun Lu , Ibrahim Demir , Ali Jannesari

Transformer-based models have recently shown success in representation learning on graph-structured data beyond natural language processing and computer vision. However, the success is limited to small-scale graphs due to the drawbacks of…

Machine Learning · Computer Science 2022-10-05 Jinyoung Park , Seongjun Yun , Hyeonjin Park , Jaewoo Kang , Jisu Jeong , Kyung-Min Kim , Jung-woo Ha , Hyunwoo J. Kim

Reconstructing continuous physical fields from sparse, irregular observations is a central challenge in scientific machine learning, particularly for systems governed by partial differential equations (PDEs). Existing physics-informed…

Machine Learning · Computer Science 2026-03-31 Ehsan Zeraatkar , Rodion Podorozhny , Jelena Tešić

Graph Neural Networks (GNNs) have been successfully used in many problems involving graph-structured data, achieving state-of-the-art performance. GNNs typically employ a message-passing scheme, in which every node aggregates information…

Machine Learning · Computer Science 2022-11-22 Michail Chatzianastasis , Johannes F. Lutzeyer , George Dasoulas , Michalis Vazirgiannis

Surrogate modeling has emerged as a powerful tool to accelerate Computational Fluid Dynamics (CFD) simulations. Existing 3D geometric learning models based on point clouds, voxels, meshes, or graphs depend on explicit geometric…

Fluid Dynamics · Physics 2025-05-26 Qian Chen , Mohamed Elrefaie , Angela Dai , Faez Ahmed

Cross-subject motor-imagery decoding remains a major challenge in EEG-based brain-computer interfaces. To mitigate strong inter-subject variability, recent work has emphasized manifold-based approaches operating on covariance…

Machine Learning · Computer Science 2026-01-30 Sanjeev Manivannan , Chandrashekar Lakshminarayan

Gaining a deeper understanding of the thickness and variability of internal ice layers in Radar imagery is essential in monitoring the snow accumulation, better evaluating ice dynamics processes, and minimizing uncertainties in climate…

Machine Learning · Computer Science 2025-07-11 Zesheng Liu , Maryam Rahnemoonfar

Adjoint-based optimization methods are attractive for aerodynamic shape design primarily due to their computational costs being independent of the dimensionality of the input space and their ability to generate high-fidelity gradients that…

Computational Physics · Physics 2020-08-18 S. Ashwin Renganathan , Romit Maulik and , Jai Ahuja

Inspired by the success of Geographically Weighted Regression and its accounting for spatial variations, we propose GeogGNN -- A graph neural network model that accounts for geographical latitude and longitudinal points. Using a…

Machine Learning · Computer Science 2024-11-08 Muhammad Al-Zafar Khan , Jamal Al-Karaki , Emad Mahafzah

Exploiting fine-grained semantic features on point cloud is still challenging due to its irregular and sparse structure in a non-Euclidean space. Among existing studies, PointNet provides an efficient and promising approach to learn shape…

Computer Vision and Pattern Recognition · Computer Science 2019-05-22 Can Chen , Luca Zanotti Fragonara , Antonios Tsourdos

Traffic forecasting is a cornerstone of smart city management, enabling efficient resource allocation and transportation planning. Deep learning, with its ability to capture complex nonlinear patterns in spatiotemporal (ST) data, has…

Machine Learning · Computer Science 2024-10-16 Hongjun Wang , Jiyuan Chen , Tong Pan , Zheng Dong , Lingyu Zhang , Renhe Jiang , Xuan Song

We study the problem of extracting accurate correspondences for point cloud registration. Recent keypoint-free methods bypass the detection of repeatable keypoints which is difficult in low-overlap scenarios, showing great potential in…

Computer Vision and Pattern Recognition · Computer Science 2023-07-18 Zheng Qin , Hao Yu , Changjian Wang , Yulan Guo , Yuxing Peng , Kai Xu