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Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks have made progress in capturing molecular geometries, they…

Machine Learning · Computer Science 2025-08-25 Zhijian Zhou , Junyi An , Zongkai Liu , Yunfei Shi , Xuan Zhang , Fenglei Cao , Chao Qu , Yuan Qi

Probabilistic graphical modeling (PGM) provides a framework for formulating an interpretable generative process of data and expressing uncertainty about unknowns, but it lacks flexibility. Deep learning (DL) is an alternative framework for…

Machine Learning · Statistics 2021-04-27 Adji B. Dieng

Physics-based simulations are often used to model and understand complex physical systems and processes in domains like fluid dynamics. Such simulations, although used frequently, have many limitations which could arise either due to the…

Machine Learning · Computer Science 2019-11-12 Nikhil Muralidhar , Jie Bu , Ze Cao , Long He , Naren Ramakrishnan , Danesh Tafti , Anuj Karpatne

Deep Learning has received increased attention due to its unbeatable success in many fields, such as computer vision, natural language processing, recommendation systems, and most recently in simulating multiphysics problems and predicting…

Machine Learning · Computer Science 2023-12-05 Zakaria Elabid , Tanujit Chakraborty , Abdenour Hadid

As a mathematical model of high-speed flow and shock wave propagation in a complex multimaterial setting, Lagrangian hydrodynamics is characterized by moving meshes, advection-dominated solutions, and moving shock fronts with sharp…

Numerical Analysis · Mathematics 2021-11-24 Dylan Matthew Copeland , Siu Wun Cheung , Kevin Huynh , Youngsoo Choi

This paper provides a new avenue for exploiting deep neural networks to improve physics-based simulation. Specifically, we integrate the classic Lagrangian mechanics with a deep autoencoder to accelerate elastic simulation of deformable…

Machine Learning · Computer Science 2021-02-23 Siyuan Shen , Yang Yin , Tianjia Shao , He Wang , Chenfanfu Jiang , Lei Lan , Kun Zhou

LCDM is remarkably successful in predicting the cosmic microwave background and large-scale structure, and LCDM parameters have been determined with only mild tensions between different types of observations. Hydrodynamical simulations…

Astrophysics of Galaxies · Physics 2015-05-13 Joel R. Primack

We have developed a new data-driven paradigm for the rapid inference, modeling and simulation of the physics of transport phenomena by deep learning. Using conditional generative adversarial networks (cGAN), we train models for the direct…

Machine Learning · Computer Science 2017-09-11 Amir Barati Farimani , Joseph Gomes , Vijay S. Pande

Hydrodynamic cosmological simulations at present usually employ either the Lagrangian SPH technique, or Eulerian hydrodynamics on a Cartesian mesh with adaptive mesh refinement. Both of these methods have disadvantages that negatively…

Cosmology and Nongalactic Astrophysics · Physics 2015-05-13 Volker Springel

Real-world applications of computational fluid dynamics often involve the evaluation of quantities of interest for several distinct geometries that define the computational domain or are embedded inside it. For example, design optimization…

Numerical Analysis · Mathematics 2023-08-08 Guglielmo Padula , Francesco Romor , Giovanni Stabile , Gianluigi Rozza

In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in…

Computational Engineering, Finance, and Science · Computer Science 2023-03-08 Edoardo Di Napoli , Xinzhe Wu , Thomas Bornhake , Piotr M. Kowalski

Turbulent-flow control aims to develop strategies that effectively manipulate fluid systems, such as the reduction of drag in transportation and enhancing energy efficiency, both critical steps towards reducing global CO$_2$ emissions. Deep…

Fluid Dynamics · Physics 2026-05-25 Miguel Beneitez , Andres Cremades , Luca Guastoni , Ricardo Vinuesa

We propose Derivative Learning (DERL), a supervised approach that models physical systems by learning their partial derivatives. We also leverage DERL to build physical models incrementally, by designing a distillation protocol that…

Machine Learning · Computer Science 2026-01-26 Alessandro Trenta , Andrea Cossu , Davide Bacciu

Weather forecasting is essential but remains computationally intensive and physically incomplete in traditional numerical weather prediction (NWP) methods. Deep learning (DL) models offer efficiency and accuracy but often ignore physical…

Machine Learning · Computer Science 2025-05-26 Yingtao Luo , Shikai Fang , Binqing Wu , Qingsong Wen , Liang Sun

In dynamical systems, it is advantageous to identify regions of flow which can exhibit maximal influence on nearby behaviour. Hyperbolic Lagrangian Coherent Structures have been introduced to obtain two-dimensional surfaces which maximise…

Fluid Dynamics · Physics 2022-07-25 Jack Tyler , Alexander Wittig

Lagrangian Neural Networks (LNNs) can learn arbitrary Lagrangians from trajectory data, but their unusual optimization objective leads to significant training instabilities that limit their application to complex systems. We propose several…

Machine Learning · Computer Science 2026-01-21 Abdullah Umut Hamzaogullari , Arkadas Ozakin

Extracting governing physical laws from computational or experimental data is crucial across various fields such as fluid dynamics and plasma physics. Many of those physical laws are dissipative due to fluid viscosity or plasma collisions.…

Computational Physics · Physics 2026-02-11 Yubin Lu , Xiaofan Li , Chun Liu , Qi Tang , Yiwei Wang

Magneto-hydrodynamics is one of the foremost models in plasma physics with applications in inertial confinement fusion, astrophysics and elsewhere. Advanced numerical methods are needed to get an insight into the complex physical phenomena.…

Computational Physics · Physics 2022-03-29 Jan Nikl , Milan Kuchařík , Stefan Weber

The population dynamics of molecules, cells, and organisms are governed by a number of unknown forces. In the last decade, population dynamics have predominantly been modeled with Wasserstein gradient flows. However, since gradient flows…

Machine Learning · Computer Science 2026-05-19 Vincent Guan , Lazar Atanackovic , Kirill Neklyudov

We introduce a generative learning framework to model high-dimensional parametric systems using gradient guidance and virtual observations. We consider systems described by Partial Differential Equations (PDEs) discretized with structured…

Machine Learning · Computer Science 2024-08-02 Han Gao , Sebastian Kaltenbach , Petros Koumoutsakos