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Sorting, filtering, moving and controlling colloidal particles is crucial in many fields, ranging from chemistry to biology and physics. Dielectrophoresis is an outstanding tool for the manipulation of small particles by AC electric fields,…

We consider the problem of estimating an unbiased and reference-free ab-inito model for non-symmetric molecules from images generated by single-particle cryo-electron microscopy. The proposed algorithm finds the globally optimal assignment…

定量方法 · 定量生物学 2018-10-30 Ido Greenberg , Yoel Shkolnisky

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…

机器学习 · 计算机科学 2026-05-12 Jay Shenoy , Miro Astore , Axel Levy , Frédéric Poitevin , Sonya M. Hanson , Gordon Wetzstein

There is a clear need for developments in characterisation techniques that provide detailed information about structure-function relationships in biology. Using electron microscopy to achieve high resolution while maintaining a broad field…

定量方法 · 定量生物学 2023-09-12 Chen Huang , Judy S. Kim , Angus I. Kirkland

Proteins typically undergo conformational dynamics on the microsecond to millisecond timescale as they perform their function, which is much faster than the time-resolution of cryo-electron microscopy and has thus prevented real-time…

Accurate molecular geometries are a prerequisite for reliable quantum-chemical predictions, yet density functional theory (DFT) optimization remains a major bottleneck for high-throughput molecular screening. Here we present GeoOpt-Net, a…

化学物理 · 物理学 2026-02-02 Chengchun Liu , Wendi Cai , Boxuan Zhao , Fanyang Mo

A major limitation of two-dimensional scanning electron microscopy (SEM) in imaging porous membranes is its inability to resolve three-dimensional pore architecture and interconnectivity, which are critical factors governing membrane…

Structural flexibility and/or dynamic interactions with other molecules is a critical aspect of protein function. CryoEM provides direct visualization of individual macromolecules sampling different conformational and compositional states.…

生物大分子 · 定量生物学 2021-08-04 Muyuan Chen , Steven Ludtke

We reconstruct a 3D model of the surface of a material undergoing fatigue testing and experiencing cracking. Specifically we reconstruct the surface depth (out of plane intrusions and extrusions) and lateral (in-plane) motion from multiple…

图形学 · 计算机科学 2022-03-28 Khalid El-Awady

Cryogenic Electron Tomography (CryoET) is a useful imaging technology in structural biology that is hindered by its need for manual annotations, especially in particle picking. Recent works have endeavored to remedy this issue with few-shot…

定量方法 · 定量生物学 2024-07-10 Yizhou Zhao , Hengwei Bian , Michael Mu , Mostofa R. Uddin , Zhenyang Li , Xiang Li , Tianyang Wang , Min Xu

Object-level 3D reconstruction play important roles across domains such as cultural heritage digitization, industrial manufacturing, and virtual reality. However, existing Gaussian Splatting-based approaches generally rely on full-scene…

计算机视觉与模式识别 · 计算机科学 2026-03-17 Shuai Guo , Ao Guo , Junchao Zhao , Qi Chen , Yuxiang Qi , Zechuan Li , Dong Chen , Tianjia Shao , Mingliang Xu

Spectral element methods (SEM), which are extensions of finite element methods (FEM), are important emerging techniques for solving partial differential equations in physics and engineering. SEM can potentially deliver better accuracy due…

数值分析 · 数学 2023-04-28 Jacob Jones , Rebecca Conley , Xiangmin Jiao

Protein complexes are macromolecules essential to the functioning and well-being of all living organisms. As the structure of a protein complex, in particular its region of interaction between multiple protein subunits (i.e., chains), has a…

机器学习 · 计算机科学 2022-05-26 Alex Morehead , Xiao Chen , Tianqi Wu , Jian Liu , Jianlin Cheng

Reconstructing 3D assets from images has long required separate pipelines for geometry reconstruction, material estimation, and illumination recovery, each with distinct limitations and computational overhead. We present ReLi3D, the first…

计算机视觉与模式识别 · 计算机科学 2026-03-23 Jan-Niklas Dihlmann , Mark Boss , Simon Donne , Andreas Engelhardt , Hendrik P. A. Lensch , Varun Jampani

The interaction of a protein with its environment can be understood and controlled via its 3D structure. Experimental methods for protein structure determination, such as X-ray crystallography or cryogenic electron microscopy, shed light on…

机器学习 · 计算机科学 2025-04-24 Axel Levy , Eric R. Chan , Sara Fridovich-Keil , Frédéric Poitevin , Ellen D. Zhong , Gordon Wetzstein

A novel and highly efficient computational framework for reconstructing binary-type images suitable for models of various complexity seen in diverse biomedical applications is developed and validated. Efficiency in computational speed and…

最优化与控制 · 数学 2024-02-09 Paul R. Arbic , Vladislav Bukshtynov

Note: The final version of this article was published in Computers and Geosciences, Volume 206, January 2026, 106038. DOI: 10.1016/j.cageo.2025.106038. Readers should refer to the published version for the most up-to-date content.…

Understanding the structure of a protein complex is crucial indetermining its function. However, retrieving accurate 3D structures from microscopy images is highly challenging, particularly as many imaging modalities are two-dimensional.…

定量方法 · 定量生物学 2021-10-18 Benjamin J. Blundell , Christian Sieben , Suliana Manley , Ed Rosten , QueeLim Ch'ng , Susan Cox

Single particle imaging (SPI) at X-ray free electron lasers (XFELs) is particularly well suited to determine the 3D structure of particles in their native environment. For a successful reconstruction, diffraction patterns originating from a…

数据分析、统计与概率 · 物理学 2021-12-17 Dameli Assalauova , Alexandr Ignatenko , Fabian Isensee , Sergey Bobkov , Darya Trofimova , Ivan A. Vartanyants

Cryo-electron microscopy (cryo-EM) has emerged as a powerful technique for resolving the three-dimensional structures of macromolecules. A key challenge in cryo-EM is characterizing continuous heterogeneity, where molecules adopt a…

机器学习 · 统计学 2026-02-20 Roey Yadgar , Roy R. Lederman , Yoel Shkolnisky
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