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Macromolecular and biomolecular folding landscapes typically contain high free energy barriers that impede efficient sampling of configurational space by standard molecular dynamics simulation. Biased sampling can artificially drive the…

Biological Physics · Physics 2018-11-01 Wei Chen , Andrew L Ferguson

Machine learning promises to deliver powerful new approaches to neutron scattering from magnetic materials. Large scale simulations provide the means to realise this with approaches including spin-wave, Landau Lifshitz, and Monte Carlo…

Computational Physics · Physics 2020-11-12 Anjana M. Samarakoon , D. Alan Tennant

Automated experiments in scanning transmission electron microscopy (STEM) require rapid image segmentation to optimize data representation for human interpretation, decision-making, site-selective spectroscopies, and atomic manipulation.…

Materials Science · Physics 2024-09-23 Kamyar Barakati , Utkarsh Pratiush , Austin C. Houston , Gerd Duscher , Sergei V. Kalinin

Binary change detection in bi-temporal co-registered hyperspectral images is a challenging task due to a large number of spectral bands present in the data. Researchers, therefore, try to handle it by reducing dimensions. The proposed work…

Computer Vision and Pattern Recognition · Computer Science 2021-09-13 Debasrita Chakraborty , Ashish Ghosh

Deep learning methods can classify various unstructured data such as images, language, and voice as input data. As the task of classifying anomalies becomes more important in the real world, various methods exist for classifying using deep…

Computer Vision and Pattern Recognition · Computer Science 2022-01-06 UJu Gim , YeongHyeon Park

Cyber-physical systems (CPSs) use learning-enabled components (LECs) extensively to cope with various complex tasks under high-uncertainty environments. However, the dataset shifts between the training and testing phase may lead the LECs to…

Machine Learning · Computer Science 2021-04-15 Feiyang Cai , Ali I. Ozdagli , Xenofon Koutsoukos

When deformation gradients act on the scale of the microstructure of a part due to geometry and loading, spatial correlations and finite-size effects in simulation cells cannot be neglected. We propose a multiscale method that accounts for…

We present a new method for improving the performances of variational autoencoder (VAE). In addition to enforcing the deep feature consistent principle thus ensuring the VAE output and its corresponding input images to have similar deep…

Computer Vision and Pattern Recognition · Computer Science 2019-06-06 Xianxu Hou , Ke Sun , Linlin Shen , Guoping Qiu

Urban analytics utilizes extensive datasets with diverse urban information to simulate, predict trends, and uncover complex patterns within cities. While these data enables advanced analysis, it also presents challenges due to its…

Machine Learning · Computer Science 2025-09-09 Ximena Pocco , Waqar Hassan , Karelia Salinas , Vladimir Molchanov , Luis G. Nonato

This paper addresses the challenges of detecting anomalies in cellular networks in an interpretable way and proposes a new approach using variational autoencoders (VAEs) that learn interpretable representations of the latent space for each…

Machine Learning · Computer Science 2023-06-29 Amandeep Singh , Michael Weber , Markus Lange-Hegermann

Scientific datasets present unique challenges for machine learning-driven compression methods, including more stringent requirements on accuracy and mitigation of potential invalidating artifacts. Drawing on results from compressed sensing…

Machine Learning · Computer Science 2024-05-24 Matthias Chung , Rick Archibald , Paul Atzberger , Jack Michael Solomon

Variational autoencoders (VAEs) are widely used deep generative models capable of learning unsupervised latent representations of data. Such representations are often difficult to interpret or control. We consider the problem of…

Machine Learning · Computer Science 2018-12-18 Jack Klys , Jake Snell , Richard Zemel

We propose a method to facilitate exploration and analysis of new large data sets. In particular, we give an unsupervised deep learning approach to learning a latent representation that captures semantic similarity in the data set. The core…

Computer Vision and Pattern Recognition · Computer Science 2020-12-23 Gary B Huang , Huei-Fang Yang , Shin-ya Takemura , Pat Rivlin , Stephen M Plaza

In the field of machine learning, it is still a critical issue to identify and supervise the learned representation without manually intervening or intuition assistance to extract useful knowledge or serve for the downstream tasks. In this…

Machine Learning · Computer Science 2025-12-10 Shiqi Liu , Jingxin Liu , Qian Zhao , Xiangyong Cao , Huibin Li , Deyu Meng , Hongying Meng , Sheng Liu

The Masked Autoencoder (MAE) has recently demonstrated effectiveness in pre-training Vision Transformers (ViT) for analyzing natural images. By reconstructing complete images from partially masked inputs, the ViT encoder gathers contextual…

Image and Video Processing · Electrical Eng. & Systems 2025-06-03 Badhan Kumar Das , Gengyan Zhao , Han Liu , Thomas J. Re , Dorin Comaniciu , Eli Gibson , Andreas Maier

Variational Autoencoders (VAEs) are powerful generative models, however their generated samples are known to suffer from a characteristic blurriness, as compared to the outputs of alternative generating techniques. Extensive research…

Image and Video Processing · Electrical Eng. & Systems 2024-01-09 Vibhu Dalal

We propose a variational autoencoder (VAE) approach for parameter estimation in nonlinear mixed-effects models based on ordinary differential equations (NLME-ODEs) using longitudinal data from multiple subjects. In moderate dimensions,…

Methodology · Statistics 2026-02-11 Zhe Li , Mélanie Prague , Rodolphe Thiébaut , Quentin Clairon

Electronic materials exhibiting phase transitions between metastable states (e.g., metal-insulator transition materials with abrupt electrical resistivity transformations) are challenging to decode. For these materials, conventional machine…

Materials Science · Physics 2020-11-09 Yiqun Wang , Akshay Iyer , Wei Chen , James M. Rondinelli

The periodic table is a fundamental representation of chemical elements that plays essential theoretical and practical roles. The research article discusses the experiences of unsupervised training of neural networks to represent elements…

Machine Learning · Computer Science 2025-01-24 Alex Glushkovsky

Euclidean geometry has historically been the typical "workhorse" for machine learning applications due to its power and simplicity. However, it has recently been shown that geometric spaces with constant non-zero curvature improve…

Machine Learning · Computer Science 2020-02-14 Ondrej Skopek , Octavian-Eugen Ganea , Gary Bécigneul