Related papers: opXRD: Open Experimental Powder X-ray Diffraction …
We demonstrate that powder diffraction data can be collected from sub-micron crystals of a mbrane protein with nearly two orders of magnitude more atoms than the molecules commonly used for powder diffraction. The crystals of photosystem-1…
To advance the development of materials through data-driven scientific methods, appropriate methods for building machine learning (ML)-ready feature tables from measured and computed data must be established. In materials development, X-ray…
The information content of crystalline materials becomes astronomical when collective electronic behavior and their fluctuations are taken into account. In the past decade, improvements in source brightness and detector technology at modern…
The use of coherent x-ray beams has been greatly developing for the past decades. They are now used by a wide scientific community to study biological materials, phase transitions in crystalline materials, soft matter, magnetism, strained…
Crystal structure prediction for a given chemical composition has long been a challenge in condensed-matter science. We have recently shown that experimental powder X-ray diffraction (XRD) data are helpful in a crystal structure search…
Traditional trial-and-error methods are obstacles for large-scale searching of new optoelectronic materials. Here, we introduce a method combining high-throughput ab initio calculations and machine-learning approaches to predict…
A novel method and experimental configuration are proposed that allow the collection of high-quality X-ray absorption spectroscopy (XAS) data in transmission mode on a standard laboratory diffractometer. This configuration makes use of…
Unsupervised landmarks discovery (ULD) for an object category is a challenging computer vision problem. In pursuit of developing a robust ULD framework, we explore the potential of a recent paradigm of self-supervised learning algorithms,…
X-ray diffractometers primarily designed for surface x-ray diffraction are often used to measure the diffraction from powders, textured materials, and fiber-texture samples in so-called $2\theta$ scans. Unlike high-energy powder diffraction…
Transformer-based pretrained language models (PLMs) have achieved great success in modern NLP. An important advantage of PLMs is good out-of-distribution (OOD) robustness. Recently, diffusion models have attracted a lot of work to apply…
Diffuse Reflectance Spectroscopy has demonstrated a strong aptitude for identifying and differentiating biological tissues. However, the broadband and smooth nature of these signals require algorithmic processing, as they are often…
Open-vocabulary change detection (OVCD) seeks to recognize arbitrary changes of interest by enabling generalization beyond a fixed set of predefined classes. We reformulate OVCD as a two-stage pipeline: first generate class-agnostic change…
A growing number of shock compression experiments, especially those involving laser compression, are taking advantage of in situ x-ray diffraction as a tool to interrogate structure and microstructure evolution. Although these experiments…
Many real-world tasks involve identifying patterns from data satisfying background or prior knowledge. In domains like materials discovery, due to the flaws and biases in raw experimental data, the identification of X-ray diffraction…
We investigate a prototype application for machine-readable literature. The program is called "pyDataRecognition" and serves as an example of a data-driven literature search, where the literature search query is an experimental data-set…
Modern technology for producing extremely bright and coherent X-ray laser pulses provides the possibility to acquire a large number of diffraction patterns from individual biological nanoparticles, including proteins, viruses, and DNA.…
The application of powder diffraction methods in two-dimensional crystallography is regarded as intractable because of the uncertainties associated with overlapping reflections. Here, we report an approach that resolves these ambiguities…
This article presents a high-throughput computer program, called EasyDD, for batch processing, analyzing and visualizing of spectral data; particularly those related to the new generation of synchrotron detectors and X-ray powder…
Electron ptychography has recently achieved unprecedented resolution, offering valuable insights across diverse material systems, including in three dimensions. However, high-quality ptychographic reconstruction is computationally expensive…
Precise knowledge of X-ray diffraction profile shape is crucial in the investigation of the properties of matter in crystals powder. Line-broadening analysis is a pre-processing step in most of the full powder pattern fitting softwares.…