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Generative models of graphs are well-known, but many existing models are limited in scalability and expressivity. We present a novel sequential graphical variational autoencoder operating directly on graphical representations of data. In…

Machine Learning · Computer Science 2019-12-18 Bowen Jing , Ethan A. Chi , Jillian Tang

Algorithms from Randomized Numerical Linear Algebra (RandNLA) are known to be effective in handling high-dimensional computational problems, providing high-quality empirical performance as well as strong probabilistic guarantees. However,…

Machine Learning · Computer Science 2025-01-13 Younghyun Cho , James W. Demmel , Michał Dereziński , Haoyun Li , Hengrui Luo , Michael W. Mahoney , Riley J. Murray

We have developed a deep generative model that can produce accurate optical emission spectra and colour images of an ICP plasma using only the applied coil power, electrode power, pressure and gas flows as inputs -- essentially an empirical…

Plasma Physics · Physics 2023-06-27 Gregory A. Daly , Jonathan E. Fieldsend , Geoff Hassall , Gavin Tabor

We examine the impact of input neodymium (Nd) atomic data on the light curves and spectra of kilonovae, probing the sensitivity of kilonova observables to the atomic physics of this important lanthanide element. We use the SuperNu Monte…

High Energy Astrophysical Phenomena · Physics 2026-04-07 Christopher J. Fontes , Nicholas Vieira , Chris L. Fryer , Adithan Kathirgamaraju , Oleg Korobkin , Marko Ristić , Ryan T. Wollaeger

This work introduces a neural operator based surrogate modeling framework for neutron transport computation. Two architectures, the Deep Operator Network (DeepONet) and the Fourier Neural Operator (FNO), were trained for fixed source…

Computational Physics · Physics 2026-02-19 Md Hossain Sahadath , Qiyun Cheng , Shaowu Pan , Wei Ji

Data-driven surrogate modeling has emerged as a promising approach for reducing computational expenses of multiscale simulations. Recurrent Neural Network (RNN) is a common choice for modeling of path-dependent behavior. However, previous…

Computational Engineering, Finance, and Science · Computer Science 2023-12-29 Yangzi He , Shabnam J. Semnani

We present calypso, a parameter-conditioned stochastic surrogate model for circumbinary accretion flows. We represent the total and individual accretion time series in a PCA basis and model the resulting coefficients as draws from a…

High Energy Astrophysical Phenomena · Physics 2026-05-25 Magdalena Siwek , Matt Ho , Earl Bellinger

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

Variational autoencoders (VAEs) are powerful tools for learning latent representations of data used in a wide range of applications. In practice, VAEs usually require multiple training rounds to choose the amount of information the latent…

Machine Learning · Computer Science 2023-08-21 Juhan Bae , Michael R. Zhang , Michael Ruan , Eric Wang , So Hasegawa , Jimmy Ba , Roger Grosse

Numerically solving a large parametric nonlinear dynamical system is challenging due to its high complexity and the high computational costs. In recent years, machine-learning-aided surrogates are being actively researched. However, many…

Machine Learning · Computer Science 2024-10-18 Shuwen Sun , Lihong Feng , Peter Benner

Cardiovascular diseases (CVDs) are disorders impacting the heart and circulatory system. These disorders are the foremost and continuously escalating cause of mortality worldwide. One of the main tasks when working with CVDs is analyzing…

Signal Processing · Electrical Eng. & Systems 2026-04-29 Ivan Sviridov , Konstantin Egorov

Variational Autoencoders (VAEs) are well-established as a principled approach to probabilistic unsupervised learning with neural networks. Typically, an encoder network defines the parameters of a Gaussian distributed latent space from…

Machine Learning · Computer Science 2025-05-16 Alan Jeffares , Liyuan Liu

Understanding structure-property relations is essential to optimally design materials for specific applications. Two-scale simulations are often employed to analyze the effect of the microstructure on a component's macroscopic properties.…

Computational Engineering, Finance, and Science · Computer Science 2022-10-25 Theron Guo , Francesco A. B. Silva , Ondřej Rokoš , Karen Veroy

The discovery of the optical/infra-red counterpart (AT2017gfo) to the binary neutron star gravitational-wave detection (GW170817), which was followed by a short gamma-ray burst (GRB170817), marked a groundbreaking moment in multi-messenger…

Mesh-based simulations play a key role when modeling complex physical systems that, in many disciplines across science and engineering, require the solution of parametrized time-dependent nonlinear partial differential equations (PDEs). In…

Numerical Analysis · Mathematics 2023-08-04 Nicola Rares Franco , Stefania Fresca , Filippo Tombari , Andrea Manzoni

We consider the problem of constructing surrogate operators for parameter-to-solution maps arising from parametric partial differential equations, where repeated forward model evaluations are computationally expensive. We present a…

Machine Learning · Computer Science 2026-04-02 Josephine Westermann , Benno Huber , Thomas O'Leary-Roseberry , Jakob Zech

Generative thermal design for complex geometries is fundamental in many areas of engineering, yet it faces two main challenges: the high computational cost of high-fidelity simulations and the limitations of conventional generative models.…

Machine Learning · Computer Science 2025-09-12 Alicia Tierz , Jad Mounayer , Beatriz Moya , Francisco Chinesta

Phase-field simulations of liquid metal dealloying (LMD) can capture complex microstructural evolutions but can be prohibitively expensive for large domains and long time horizons. In this paper, we introduce a fully convolutional,…

Computational Engineering, Finance, and Science · Computer Science 2026-02-10 Christophe Bonneville , Nathan Bieberdorf , Pieterjan Robbe , Mark Asta , Habib Najm , Laurent Capolungo , Cosmin Safta

Deep learning methods have been employed in gravitational-wave astronomy to accelerate the construction of surrogate waveforms for the inspiral of spin-aligned black hole binaries, among other applications. We face the challenge of modeling…

Instrumentation and Methods for Astrophysics · Physics 2023-08-24 Styliani-Christina Fragkouli , Paraskevi Nousi , Nikolaos Passalis , Panagiotis Iosif , Nikolaos Stergioulas , Anastasios Tefas

We propose a quantum implicit neural representation (QINR)-based autoencoder (AE) and variational autoencoder (VAE) for image reconstruction and generation tasks. Our purpose is to demonstrate that the QINR in VAEs and AEs can transform…

Machine Learning · Computer Science 2026-03-17 Saadet Müzehher Eren
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