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Simulating particle dynamics with high fidelity is crucial for solving real-world interaction and control tasks involving liquids in design, graphics, and robotics. Recently, data-driven approaches, particularly those based on graph neural…

Machine Learning · Computer Science 2025-12-01 Niteesh Midlagajni , Constantin A. Rothkopf

Neural networks that incorporate geometric relationships respecting SE(3) group transformations (e.g. rotations and translations) are increasingly important in molecular applications, such as molecular property prediction, protein structure…

Machine Learning · Computer Science 2025-10-21 Jose Siguenza , Bharath Ramsundar

We present a hybrid partitioned deep learning framework for the reduced-order modeling of fluid-structure interaction. Using the discretized Navier-Stokes in the arbitrary Lagrangian-Eulerian reference frame, we generate the full-order flow…

Fluid Dynamics · Physics 2021-11-02 Rachit Gupta , Rajeev Kumar Jaiman

Finding the distribution of the velocities and pressures of a fluid by solving the Navier-Stokes equations is a principal task in the chemical, energy, and pharmaceutical industries, as well as in mechanical engineering and the design of…

Machine Learning · Computer Science 2024-07-16 Alexandr Sedykh , Maninadh Podapaka , Asel Sagingalieva , Karan Pinto , Markus Pflitsch , Alexey Melnikov

Motivated by objects such as electric fields or fluid streams, we study the problem of learning stochastic fields, i.e. stochastic processes whose samples are fields like those occurring in physics and engineering. Considering general…

Machine Learning · Computer Science 2021-07-20 Peter Holderrieth , Michael Hutchinson , Yee Whye Teh

The purpose of this paper is to examine the Lagrangian stochastic modeling of the fluid velocity seen by inertial particles in a nonhomogeneous turbulent flow. A new Langevin-type model, compatible with the transport equation of the drift…

Fluid Dynamics · Physics 2009-07-01 Boris Arcen , Anne Tanière

We propose a metric learning framework for the construction of invariant geometric functions of planar curves for the Eucledian and Similarity group of transformations. We leverage on the representational power of convolutional neural…

Computer Vision and Pattern Recognition · Computer Science 2017-02-20 Gautam Pai , Aaron Wetzler , Ron Kimmel

This article deals with approximating steady-state particle-resolved fluid flow around a fixed particle of interest under the influence of randomly distributed stationary particles in a dispersed multiphase setup using Convolutional Neural…

Fluid Dynamics · Physics 2021-10-25 Bhargav Sriram Siddani , S. Balachandar , Ruogu Fang

Machine-learned normalizing flows can be used in the context of lattice quantum field theory to generate statistically correlated ensembles of lattice gauge fields at different action parameters. This work demonstrates how these…

Machine learning has recently entered into the mainstream of coarse-grained (CG) molecular modeling and simulation. While a variety of methods for incorporating deep learning into these models exist, many of them involve training neural…

Chemical Physics · Physics 2023-11-02 Timothy D. Loose , Patrick G. Sahrmann , Thomas S. Qu , Gregory A. Voth

Recent developments in vortex particle methods for simulating three-dimensional incompressible flows are presented. A lightweight, dynamic Large-Eddy Simulation model is tested, featuring a dynamic procedure that relies solely on Lagrangian…

Fluid Dynamics · Physics 2026-01-13 Flavio A. C. Martins , Alexander van Zuijlen , Carlos J. Simao Ferreira

We study the applicability of a Deep Neural Network (DNN) approach to simulate one-dimensional non-relativistic fluid dynamics. Numerical fluid dynamical calculations are used to generate training data-sets corresponding to a broad range of…

Computational Physics · Physics 2021-06-08 Kirill Taradiy , Kai Zhou , Jan Steinheimer , Roman V. Poberezhnyuk , Volodymyr Vovchenko , Horst Stoecker

Machine learning is gaining growing momentum in various recent models for the dynamic analysis of information flows in data communications networks. These preliminary models often rely on off-the-shelf learning models to predict from…

Machine Learning · Computer Science 2023-04-04 Xiangle Cheng , James He , Shihan Xiao , Yingxue Zhang , Zhitang Chen , Pascal Poupart , Fenglin Li

Spherical equivariant graph neural networks (EGNNs) provide a principled framework for learning on three-dimensional molecular and biomolecular systems, where predictions must respect the rotational symmetries inherent in physics. These…

Machine Learning · Computer Science 2025-12-17 Sophia Tang

Group equivariant neural networks have been explored in the past few years and are interesting from theoretical and practical standpoints. They leverage concepts from group representation theory, non-commutative harmonic analysis and…

Machine Learning · Computer Science 2020-05-01 Carlos Esteves

A machine learning method to predict steady external fluid flows using elliptic input features is introduced. Using data from as few as one high-fidelity simulation, the proposed method produces models generalizable under changes to…

Generative models for 3D molecular conformations must respect Euclidean symmetries and concentrate probability mass on thermodynamically favorable, mechanically stable structures. However, E(3)-equivariant diffusion models often reproduce…

Machine Learning · Computer Science 2026-01-30 Yunyang Li , Lin Huang , Luojia Xia , Wenhe Zhang , Mark Gerstein

Temporal coherence is a valuable source of information in the context of optical flow estimation. However, finding a suitable motion model to leverage this information is a non-trivial task. In this paper we propose an unsupervised online…

Computer Vision and Pattern Recognition · Computer Science 2018-06-05 Daniel Maurer , Andrés Bruhn

Despite the significant progress over the last 50 years in simulating flow problems using numerical discretization of the Navier-Stokes equations (NSE), we still cannot incorporate seamlessly noisy data into existing algorithms,…

Fluid Dynamics · Physics 2021-05-21 Shengze Cai , Zhiping Mao , Zhicheng Wang , Minglang Yin , George Em Karniadakis

Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate prediction under arbitrary reference transformations. In…

Computational Engineering, Finance, and Science · Computer Science 2023-02-08 Weitao Du , He Zhang , Yuanqi Du , Qi Meng , Wei Chen , Bin Shao , Tie-Yan Liu