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Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

Machine Learning · Computer Science 2022-04-27 Zijie Li , Kazem Meidani , Prakarsh Yadav , Amir Barati Farimani

Dynamic Graph Neural Networks (GNNs) combine temporal information with GNNs to capture structural, temporal, and contextual relationships in dynamic graphs simultaneously, leading to enhanced performance in various applications. As the…

Machine Learning · Computer Science 2024-05-02 ZhengZhao Feng , Rui Wang , TianXing Wang , Mingli Song , Sai Wu , Shuibing He

Graph Drawing techniques have been developed in the last few years with the purpose of producing aesthetically pleasing node-link layouts. Recently, the employment of differentiable loss functions has paved the road to the massive usage of…

Machine Learning · Computer Science 2022-07-04 Matteo Tiezzi , Gabriele Ciravegna , Marco Gori

Reliable evaluations of geotechnical hazards like landslides and debris flow require accurate simulation of granular flow dynamics. Traditional numerical methods can simulate the complex behaviors of such flows that involve solid-like to…

Geophysics · Physics 2023-11-14 Yongjin Choi , Krishna Kumar

Simulating complex dynamics like fluids with traditional simulators is computationally challenging. Deep learning models have been proposed as an efficient alternative, extending or replacing parts of traditional simulators. We investigate…

Machine Learning · Computer Science 2022-03-16 Jonathan Klimesch , Philipp Holl , Nils Thuerey

Graph Neural Networks (GNNs) have achieved remarkable success in various applications, but their performance can be sensitive to specific data properties of the graph datasets they operate on. Current literature on understanding the…

Machine Learning · Computer Science 2023-10-31 Ting Wei Li , Qiaozhu Mei , Jiaqi Ma

Fair graph learning plays a pivotal role in numerous practical applications. Recently, many fair graph learning methods have been proposed; however, their evaluation often relies on poorly constructed semi-synthetic datasets or substandard…

Machine Learning · Computer Science 2024-06-19 Xiaowei Qian , Zhimeng Guo , Jialiang Li , Haitao Mao , Bingheng Li , Suhang Wang , Yao Ma

The recent introduction of Graph Neural Networks (GNNs) and their growing popularity in the past few years has enabled the application of deep learning algorithms to non-Euclidean, graph-structured data. GNNs have achieved state-of-the-art…

Machine Learning · Computer Science 2020-10-27 Tuomas P. Oikarinen , Daniel C. Hannah , Sohrob Kazerounian

A proper scene representation is central to the pursuit of spatial intelligence where agents can robustly reconstruct and efficiently understand 3D scenes. A scene representation is either metric, such as landmark maps in 3D reconstruction,…

Computer Vision and Pattern Recognition · Computer Science 2024-11-21 Juexiao Zhang , Gao Zhu , Sihang Li , Xinhao Liu , Haorui Song , Xinran Tang , Chen Feng

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

Geometric graphs are a special kind of graph with geometric features, which are vital to model many scientific problems. Unlike generic graphs, geometric graphs often exhibit physical symmetries of translations, rotations, and reflections,…

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

Machine Learning · Computer Science 2024-12-03 Junchao Lin , Yuan Wan , Jingwen Xu , Xingchen Qi

Graph neural networks (GNNs) have emerged as a powerful tool for effectively mining and learning from graph-structured data, with applications spanning numerous domains. However, most research focuses on static graphs, neglecting the…

Machine Learning · Computer Science 2024-04-30 Yanping Zheng , Lu Yi , Zhewei Wei

Understanding and interacting with everyday physical scenes requires rich knowledge about the structure of the world, represented either implicitly in a value or policy function, or explicitly in a transition model. Here we introduce a new…

Recently, the application of machine learning models has gained momentum in natural sciences and engineering, which is a natural fit due to the abundance of data in these fields. However, the modeling of physical processes from simulation…

Machine Learning · Computer Science 2021-05-05 Andreas Mayr , Sebastian Lehner , Arno Mayrhofer , Christoph Kloss , Sepp Hochreiter , Johannes Brandstetter

Mesh-based graph neural networks (GNNs) have become effective surrogates for PDE simulations, yet their deep message passing incurs high cost and over-smoothing on large, long-range meshes; hierarchical GNNs shorten propagation paths but…

Machine Learning · Computer Science 2025-09-16 Bo Lei , Victor M. Castillo , Yeping Hu

Simulating rigid collisions among arbitrary shapes is notoriously difficult due to complex geometry and the strong non-linearity of the interactions. While graph neural network (GNN)-based models are effective at learning to simulate…

Simulating large scenes with many rigid objects is crucial for a variety of applications, such as robotics, engineering, film and video games. Rigid interactions are notoriously hard to model: small changes to the initial state or the…

Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…

Machine Learning · Computer Science 2021-08-19 Karl Otness , Arvi Gjoka , Joan Bruna , Daniele Panozzo , Benjamin Peherstorfer , Teseo Schneider , Denis Zorin

Scene-level novel view synthesis (NVS) is fundamental to many vision and graphics applications. Recently, pose-conditioned diffusion models have led to significant progress by extracting 3D information from 2D foundation models, but these…

Computer Vision and Pattern Recognition · Computer Science 2024-08-23 Joseph Tung , Gene Chou , Ruojin Cai , Guandao Yang , Kai Zhang , Gordon Wetzstein , Bharath Hariharan , Noah Snavely