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A fundamental goal of research in molecular biology is to understand protein structure. Protein crystallography is currently the most successful method for determining the three-dimensional (3D) conformation of a protein, yet it remains…

Artificial Intelligence · Computer Science 2014-11-17 L. Leherte , J. Glasgow , K. Baxter , E. Steeg , S. Fortier

Determining crystal structures from X-ray diffraction data is fundamental across diverse scientific fields, yet remains a significant challenge when data is limited to low resolution. While recent deep learning models have made…

Materials Science · Physics 2025-10-22 Jiale Zhao , Cong Liu , Yuxuan Zhang , Chengyue Gong , Zhenyi Zhang , Shifeng Jin , Zhenyu Liu

An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…

Materials Science · Physics 2013-01-16 V. S. Neverov , V. V. Voloshinov , A. B. Kukushkin , A. S. Tarasov

Any object on earth has two fundamental properties: it is finite, and it is made of atoms. Structural information about an object can be obtained from diffraction amplitude measurements that account for either one of these traits.…

Optics · Physics 2015-05-13 S. Marchesini

Machine learning (ML) is becoming increasingly popular for predicting material properties to accelerate materials discovery. Because material properties are strongly affected by its crystal structure, a key issue is converting the crystal…

Materials Science · Physics 2023-10-12 Hirofumi Tsuruta , Yukari Katsura , Masaya Kumagai

Sub-angstrom spatial resolution of electron density coupled with sub-femtosecond temporal resolution is required to directly observe the dynamics of the electronic structure of a molecule after photoinitiation or some other ultrafast…

This work proposes an innovative approach to improve Bragg coherent diffraction imaging (BCDI) microscopy applied to time evolving crystals and/or non-homogeneous crystalline strain fields, identified as two major limitations of BCDI…

Optics · Physics 2024-03-12 I. Calvo-Almazán , V. Chamard , T. Grünewald , M. Allain

Super-resolution microscopy has revolutionized the fields of chemistry and biology by resolving features at the molecular level. Such techniques can be either "stochastic," gaining resolution through precise localization of point source…

Quantum Gases · Physics 2019-04-09 Mickey McDonald , Jonathan Trisnadi , Kai-Xuan Yao , Cheng Chin

The nanoparticle size and distribution information in the SEM images of silicon crystals are generally counted by manual methods. The realization of automatic machine recognition is significant in materials science. This paper proposed a…

Computer Vision and Pattern Recognition · Computer Science 2022-06-07 Ruiling Xiao , Jiayang Niu

Compton cameras are radiation detectors that provide spatial information on the origin of the {\gamma}-ray sources based on the Compton scattering effect. Many applications require these detectors to be used at high counting rate. As such,…

The contributions of this thesis stem from technology developed to analyse large sets of volumetric images in terms of atom-like features extracted in 3D image space, following SIFT algorithm in 2D image space. New feature properties are…

Image and Video Processing · Electrical Eng. & Systems 2022-08-29 Laurent Chauvin

Determining the 3D structures of biological molecules is a key problem for both biology and medicine. Electron Cryomicroscopy (Cryo-EM) is a promising technique for structure estimation which relies heavily on computational methods to…

Machine Learning · Statistics 2015-01-29 Ali Punjani , Marcus A. Brubaker

Controlling crystalline material defects is crucial, as they affect properties of the material that may be detrimental or beneficial for the final performance of a device. Defect analysis on the sub-nanometer scale is enabled by…

Materials Science · Physics 2021-06-03 Nik Dennler , Antonio Foncubierta-Rodriguez , Titus Neupert , Marilyne Sousa

We introduce a new method, rooted in estimation theory, to detect individual atoms in site-resolved images of microtrap arrays, such as optical lattices or optical tweezers arrays. Using labelled test images, we demonstrate drastic…

During the last decade, automatic data analysis methods concerning different aspects of crystal analysis have been developed, e.g., unsupervised primitive unit cell extraction and automated crystal distortion and defects detection. However,…

Image and Video Processing · Electrical Eng. & Systems 2023-03-24 Amel Shamseldeen Ali Alhassan , Siyuan Zhang , Benjamin Berkels

Available super-resolution techniques for 3D images are either computationally inefficient prior-knowledge-based iterative techniques or deep learning methods which require a large database of known low- and high-resolution image pairs. A…

Computer Vision and Pattern Recognition · Computer Science 2024-10-30 Janka Hatvani , Adrian Basarab , Jean-Yves Tourneret , Miklós Gyöngy , Denis Kouamé

This paper introduces the synchrosqueezed curvelet transform as an optimal tool for 2D mode decomposition of wavefronts or banded wave-like components. The synchrosqueezed curvelet transform consists of a generalized curvelet transform with…

Numerical Analysis · Mathematics 2013-10-24 Haizhao Yang , Lexing Ying

The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like strength, toughness, ductility, electrical and electronic…

Atomic level defects such as dislocations play key roles in determining the macroscopic properties of crystalline materials. Their effects are important and wide-reaching, and range from increased chemical reactivity to enhanced mechanical…

Atomic-scale characterization of spin textures in solids is essential for understanding and tuning properties of magnetic materials and devices. While high-energy electrons are employed for atomic-scale imaging of materials, they are…

Materials Science · Physics 2023-12-29 Jizhe Cui , Haozhi Sha , Wenfeng Yang , Rong Yu