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We present an algorithm to learn the relevant latent variables of a large-scale discretized physical system and predict its time evolution using thermodynamically-consistent deep neural networks. Our method relies on sparse autoencoders,…

Computational Engineering, Finance, and Science · Computer Science 2021-03-25 Quercus Hernandez , Alberto Badias , David Gonzalez , Francisco Chinesta , Elias Cueto

We propose a latent space dynamics identification method, namely tLaSDI, that embeds the first and second principles of thermodynamics. The latent variables are learned through an autoencoder as a nonlinear dimension reduction model. The…

Machine Learning · Computer Science 2024-03-25 Jun Sur Richard Park , Siu Wun Cheung , Youngsoo Choi , Yeonjong Shin

This work concerns control-oriented and structure-preserving learning of low-dimensional approximations of high-dimensional physical systems, with a focus on mechanical systems. We investigate the integration of neural autoencoders in model…

Machine Learning · Computer Science 2023-12-12 Marco Lepri , Davide Bacciu , Cosimo Della Santina

The joint optimization of the reconstruction and classification error is a hard non convex problem, especially when a non linear mapping is utilized. In order to overcome this obstacle, a novel optimization strategy is proposed, in which a…

Machine Learning · Computer Science 2022-11-07 Ioannis A. Nellas , Sotiris K. Tasoulis , Vassilis P. Plagianakos , Spiros V. Georgakopoulos

Inspired by the success of deep learning techniques in the physical and chemical sciences, we apply a modification of an autoencoder type deep neural network to the task of dimension reduction of molecular dynamics data. We can show that…

Machine Learning · Statistics 2018-04-04 Christoph Wehmeyer , Frank Noé

Conformal Autoencoders are a neural network architecture that imposes orthogonality conditions between the gradients of latent variables to obtain disentangled representations of data. In this work we show that orthogonality relations…

Machine Learning · Computer Science 2025-07-14 George A. Kevrekidis , Zan Ahmad , Mauro Maggioni , Soledad Villar , Yannis G. Kevrekidis

We develop a method to learn physical systems from data that employs feedforward neural networks and whose predictions comply with the first and second principles of thermodynamics. The method employs a minimum amount of data by enforcing…

Machine Learning · Computer Science 2020-11-16 Quercus Hernández , Alberto Badias , David Gonzalez , Francisco Chinesta , Elias Cueto

A data-driven framework is proposed towards the end of predictive modeling of complex spatio-temporal dynamics, leveraging nested non-linear manifolds. Three levels of neural networks are used, with the goal of predicting the future state…

Computational Physics · Physics 2020-09-14 Jiayang Xu , Karthik Duraisamy

Deep learning has significantly advanced medical imaging analysis, yet variations in image resolution remain an overlooked challenge. Most methods address this by resampling images, leading to either information loss or computational…

Computer Vision and Pattern Recognition · Computer Science 2025-03-14 Ashay Patel , Michela Antonelli , Sebastien Ourselin , M. Jorge Cardoso

Physics-constrained data-driven computing is an emerging computational paradigm that allows simulation of complex materials directly based on material database and bypass the classical constitutive model construction. However, it remains…

Numerical Analysis · Mathematics 2022-09-12 Xiaolong He , Qizhi He , Jiun-Shyan Chen

Model reduction of high-dimensional dynamical systems alleviates computational burdens faced in various tasks from design optimization to model predictive control. One popular model reduction approach is based on projecting the governing…

Dynamical Systems · Mathematics 2018-08-24 Francisco J. Gonzalez , Maciej Balajewicz

We show that neural networks trained by evolutionary reinforcement learning can enact efficient molecular self-assembly protocols. Presented with molecular simulation trajectories, networks learn to change temperature and chemical potential…

Statistical Mechanics · Physics 2020-06-01 Stephen Whitelam , Isaac Tamblyn

We present a mechanism for detecting adversarial examples based on data representations taken from the hidden layers of the target network. For this purpose, we train individual autoencoders at intermediate layers of the target network.…

Machine Learning · Computer Science 2020-06-18 Bartosz Wójcik , Paweł Morawiecki , Marek Śmieja , Tomasz Krzyżek , Przemysław Spurek , Jacek Tabor

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

Superconductivity · Physics 2023-01-26 Lazar Novakovic , Ashkan Salamat , Keith V. Lawler

We present the self-encoder, a neural network trained to guess the identity of each data sample. Despite its simplicity, it learns a very useful representation of data, in a self-supervised way. Specifically, the self-encoder learns to…

Machine Learning · Computer Science 2023-06-27 Armand Boschin , Thomas Bonald , Marc Jeanmougin

The prediction of future climate scenarios under anthropogenic forcing is critical to understand climate change and to assess the impact of potentially counter-acting technologies. Machine learning and hybrid techniques for this prediction…

Machine Learning · Computer Science 2021-12-02 Sebastian Hoffmann , Christian Lessig

Compressed sensing techniques enable efficient acquisition and recovery of sparse, high-dimensional data signals via low-dimensional projections. In this work, we propose Uncertainty Autoencoders, a learning framework for unsupervised…

Machine Learning · Statistics 2019-04-15 Aditya Grover , Stefano Ermon

We propose a non-intrusive, Autoencoder-based framework for reduced-order modeling in continuum mechanics. Our method integrates three stages: (i) an unsupervised Autoencoder compresses high-dimensional finite element solutions into a…

Computational Engineering, Finance, and Science · Computer Science 2025-09-03 Jannick Kehls , Ellen Kuhl , Tim Brepols , Kevin Linka , Hagen Holthusen

Physics-informed neural network architectures have emerged as a powerful tool for developing flexible PDE solvers which easily assimilate data, but face challenges related to the PDE discretization underpinning them. By instead adapting a…

Numerical Analysis · Mathematics 2020-12-11 Ravi G. Patel , Indu Manickam , Nathaniel A. Trask , Mitchell A. Wood , Myoungkyu Lee , Ignacio Tomas , Eric C. Cyr

In this paper we present a deep learning method to predict the temporal evolution of dissipative dynamic systems. We propose using both geometric and thermodynamic inductive biases to improve accuracy and generalization of the resulting…

Machine Learning · Computer Science 2022-06-07 Quercus Hernández , Alberto Badías , Francisco Chinesta , Elías Cueto
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