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Materials informatics (MI), which uses artificial intelligence and data analysis techniques to improve the efficiency of materials development, is attracting increasing interest from industry. One of its main applications is the rapid…

Machine Learning · Computer Science 2023-02-07 Yoshihiro Osakabe , Akinori Asahara

The variational autoencoder (VAE) is a well-studied, deep, latent-variable model (DLVM) that efficiently optimizes the variational lower bound of the log marginal data likelihood and has a strong theoretical foundation. However, the VAE's…

Machine Learning · Computer Science 2024-10-08 Surojit Saha , Sarang Joshi , Ross Whitaker

While unsupervised variational autoencoders (VAE) have become a powerful tool in neuroimage analysis, their application to supervised learning is under-explored. We aim to close this gap by proposing a unified probabilistic model for…

Machine Learning · Computer Science 2019-07-15 Qingyu Zhao , Ehsan Adeli , Nicolas Honnorat , Tuo Leng , Kilian M. Pohl

Optimization of rotating electrical machines is both time- and computationally expensive. Because of the different parametrization, design optimization is commonly executed separately for each machine technology. In this paper, we present…

Machine Learning · Computer Science 2023-08-25 Vivek Parekh , Dominik Flore , Sebastian Schöps

Given the notably increasing complexity of mathematical models to study realistic systems and their coupling to their environment that constrains their dynamics, both analytical approaches and numerical methods that build on these models,…

Quantum Physics · Physics 2019-11-11 I. Luchnikov , A. Ryzhov , P. -J. C. Stas , S. N. Filippov , H. Ouerdane

The variational autoencoder (VAE) is a popular combination of deep latent variable model and accompanying variational learning technique. By using a neural inference network to approximate the model's posterior on latent variables, VAEs…

Machine Learning · Computer Science 2019-01-30 Junxian He , Daniel Spokoyny , Graham Neubig , Taylor Berg-Kirkpatrick

Determining a process-structure-property relationship is the holy grail of materials science, where both computational prediction in the forward direction and materials design in the inverse direction are essential. Problems in materials…

Computational Engineering, Finance, and Science · Computer Science 2020-04-28 Anh Tran , John A. Mitchell , Laura P. Swiler , Tim Wildey

Variational Auto-encoders (VAEs) have been very successful as methods for forming compressed latent representations of complex, often high-dimensional, data. In this paper, we derive an alternative variational lower bound from the one…

Machine Learning · Computer Science 2019-03-20 Shuyu Lin , Ronald Clark , Robert Birke , Niki Trigoni , Stephen Roberts

In the present work, a generative deep learning framework combining a Co-optimized Variational Autoencoder (Co-VAE) architecture with quantitative structure-property relationship (QSPR) techniques is developed to enable accelerated inverse…

Machine Learning · Computer Science 2025-10-15 Kiran K. Yalamanchi , Pinaki Pal , Balaji Mohan , Abdullah S. AlRamadan , Jihad A. Badra , Yuanjiang Pei

Materials-by-design has been historically challenging due to complex process-microstructure-property relations. Conventional analytical or simulation-based approaches suffer from low accuracy or long computational time and poor…

Materials Science · Physics 2023-10-24 Xiao Shang , Zhiying Liu , Jiahui Zhang , Tianyi Lyu , Yu Zou

Variational autoencoders (VAE) represent a popular, flexible form of deep generative model that can be stochastically fit to samples from a given random process using an information-theoretic variational bound on the true underlying…

Machine Learning · Computer Science 2019-10-08 Bin Dai , Yu Wang , John Aston , Gang Hua , David Wipf

High-dimensional datasets often exhibit low-dimensional geometric structures, as suggested by the manifold hypothesis, which implies that data lie on a smooth manifold embedded in a higher-dimensional ambient space. While this insight…

Machine Learning · Computer Science 2025-07-11 Paola Causin , Alessio Marta

A key advance in learning generative models is the use of amortized inference distributions that are jointly trained with the models. We find that existing training objectives for variational autoencoders can lead to inaccurate amortized…

Machine Learning · Computer Science 2018-05-31 Shengjia Zhao , Jiaming Song , Stefano Ermon

We propose a multi-resolution convolutional autoencoder (MrCAE) architecture that integrates and leverages three highly successful mathematical architectures: (i) multigrid methods, (ii) convolutional autoencoders and (iii) transfer…

Machine Learning · Computer Science 2020-04-13 Yuying Liu , Colin Ponce , Steven L. Brunton , J. Nathan Kutz

The variational autoencoder (VAE) is a popular deep latent variable model used to analyse high-dimensional datasets by learning a low-dimensional latent representation of the data. It simultaneously learns a generative model and an…

Machine Learning · Computer Science 2023-11-21 Mine Öğretir , Siddharth Ramchandran , Dimitrios Papatheodorou , Harri Lähdesmäki

Microscopy techniques generate vast amounts of complex image data that in principle can be used to discover simpler, interpretable, and parsimonious forms to reveal the underlying physical structures, such as elementary building blocks in…

Multimodal Variational Autoencoders have emerged as a popular tool to extract effective representations from rich multimodal data. However, such models rely on fusion strategies in latent space that destroy the joint statistical structure…

Machine Learning · Computer Science 2026-03-03 Federico Caretti , Guido Sanguinetti

Physical imaging is a foundational characterization method in areas from condensed matter physics and chemistry to astronomy and spans length scales from atomic to universe. Images encapsulate crucial data regarding atomic bonding,…

The variational autoencoder (VAE) framework remains a popular option for training unsupervised generative models, especially for discrete data where generative adversarial networks (GANs) require workaround to create gradient for the…

Machine Learning · Computer Science 2019-04-24 Jason Chou , Gautam Hathi

The variational autoencoder (VAE) is a generative model with continuous latent variables where a pair of probabilistic encoder (bottom-up) and decoder (top-down) is jointly learned by stochastic gradient variational Bayes. We first…

Machine Learning · Statistics 2016-04-19 Suwon Suh , Seungjin Choi