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Knowledge of a protein's atomic conformational ensemble is critical to determining its function, yet state-of-the-art ensemble prediction models are limited by lack of high-quality conformational data from simulation or experiment. Recent…

Machine Learning · Computer Science 2026-05-12 Jay Shenoy , Miro Astore , Axel Levy , Frédéric Poitevin , Sonya M. Hanson , Gordon Wetzstein

Image segmentation, one of the most critical vision tasks, has been studied for many years. Most of the early algorithms are unsupervised methods, which use hand-crafted features to divide the image into many regions. Recently, owing to the…

Computer Vision and Pattern Recognition · Computer Science 2021-03-11 Qinghong Lin , Weichan Zhong , Jianglin Lu

A major challenge in single-particle cryo-electron microscopy (cryo-EM) is that the orientations adopted by the 3D particles prior to imaging are unknown; yet, this knowledge is essential for high-resolution reconstruction. We present a…

Machine Learning · Computer Science 2021-04-14 Jelena Banjac , Laurène Donati , Michaël Defferrard

Cryo-electron tomography (Cryo-ET) is a 3D imaging technique that enables the systemic study of shape, abundance, and distribution of macromolecular structures in single cells in near-atomic resolution. However, the systematic and efficient…

Biomolecules · Quantitative Biology 2021-06-29 Kai Yi , Jianye Pang , Yungeng Zhang , Xiangrui Zeng , Min Xu

Understanding protein flexibility and its dynamic interactions with other molecules is essential for studying protein function. Although cryogenic electron microscopy(cryo-EM) provides an opportunity to observe macromolecular dynamics…

Computer Vision and Pattern Recognition · Computer Science 2026-02-03 Bintao He , Yiran Cheng , Hongjia Li , Xiang Gao , Xin Gao , Fa Zhang , Renmin Han

In complex plasmas, the behavior of freely floating micrometer sized particles is studied. The particles can be directly visualized and recorded by digital video cameras. To analyze the dynamics of single particles, reliable algorithms are…

Plasma Physics · Physics 2018-02-14 Daniel P. Mohr , Christina A. Knapek , Peter Huber , Erich Zaehringer

Cryo-electron microscopy (cryo-EM) remains pivotal in structural biology, yet the task of protein particle picking, integral for 3D protein structure construction, is laden with manual inefficiencies. While recent AI tools such as Topaz and…

Computer Vision and Pattern Recognition · Computer Science 2023-11-29 Fei He , Zhiyuan Yang , Mingyue Gao , Biplab Poudel , Newgin Sam Ebin Sam Dhas , Rajan Gyawali , Ashwin Dhakal , Jianlin Cheng , Dong Xu

We introduce a simple, fast, and easy to implement unsupervised learning algorithm for detecting different local environments on a single-particle level in colloidal systems. In this algorithm, we use a vector of standard bond-orientational…

Soft Condensed Matter · Physics 2020-01-08 Emanuele Boattini , Marjolein Dijkstra , Laura Filion

Cryogenic electron microscopy (cryo-EM) provides a unique opportunity to study the structural heterogeneity of biomolecules. Being able to explain this heterogeneity with atomic models would help our understanding of their functional…

Monitoring plankton populations in situ is fundamental to preserve the aquatic ecosystem. Plankton microorganisms are in fact susceptible of minor environmental perturbations, that can reflect into consequent morphological and dynamical…

Computer Vision and Pattern Recognition · Computer Science 2022-09-15 Paolo Didier Alfano , Marco Rando , Marco Letizia , Francesca Odone , Lorenzo Rosasco , Vito Paolo Pastore

Scanning transmission electron microscopy (STEM) is now the primary tool for exploring functional materials on the atomic level. Often, features of interest are highly localized in specific regions in the material, such as ferroelectric…

Materials Science · Physics 2021-08-11 Nicole Creange , Ondrej Dyck , Rama K. Vasudevan , Maxim Ziatdinov , Sergei V. Kalinin

Cellular Electron Cryo-Tomography (CECT) is a powerful imaging technique for the 3D visualization of cellular structure and organization at submolecular resolution. It enables analyzing the native structures of macromolecular complexes and…

Quantitative Methods · Quantitative Biology 2018-05-16 Chang Liu , Xiangrui Zeng , Ruogu Lin , Xiaodan Liang , Zachary Freyberg , Eric Xing , Min Xu

A simple and fast analysis method to sort large data sets into groups with shared distinguishing characteristics is described, and applied to single molecular break junction conductance versus electrode displacement data. The method, based…

Mesoscale and Nanoscale Physics · Physics 2018-01-10 J. M. Hamill , X. T. Zhao , G. Mészáros , M. R. Bryce , M. Arenz

Model-independent searches in particle physics aim at completing our knowledge of the universe by looking for new possible particles not predicted by the current theories. Such particles, referred to as signal, are expected to behave as a…

Applications · Statistics 2019-05-31 Alessandro Casa , Giovanna Menardi

Regression mixture models are widely studied in statistics, machine learning and data analysis. Fitting regression mixtures is challenging and is usually performed by maximum likelihood by using the expectation-maximization (EM) algorithm.…

Methodology · Statistics 2014-09-25 Faicel Chamroukhi

In this paper, we presented an efficient algorithm to implement the regularization reconstruction of SPECT. Image reconstruction with priori assumptions is usually modeled as a constrained optimization problem. However, there is no…

Optimization and Control · Mathematics 2013-06-07 Shousheng Luo , Tie Zhou

We present SPEC-RE, a new algorithm to sort complex eigenvalues, generated as the solutions to algebraic equations, whose coefficients are analytic functions of one or many, possibly complex parameters. The fact that the eigenvalues are…

Fluid Dynamics · Physics 2020-06-26 Usha Srinivasan , Rangachari Kidambi

Single particle diffraction imaging experiments at free-electron lasers (FEL) have a great potential for structure determination of reproducible biological specimens that can not be crystallized. One of the challenges in processing the data…

Biological Physics · Physics 2013-10-16 O. M. Yefanov , I. A. Vartanyants

Unsupervised learning, and more specifically clustering, suffers from the need for expertise in the field to be of use. Researchers must make careful and informed decisions on which algorithm to use with which set of hyperparameters for a…

Machine Learning · Computer Science 2021-12-28 Antoine Zambelli

A major challenge in single particle reconstruction from cryo-electron microscopy is to establish a reliable ab-initio three-dimensional model using two-dimensional projection images with unknown orientations. Common-lines based methods…

Machine Learning · Computer Science 2013-04-11 Lanhui Wang , Amit Singer , Zaiwen Wen