Related papers: A new framework for X-ray absorption spectroscopy …
X-ray Absorption Spectroscopy (XAS) is a powerful technique for probing local atomic environments, yet its interpretation remains limited by the need for expert-driven analysis, computationally expensive simulations, and element-specific…
In recent years, rapid progress has been made in developing artificial intelligence (AI) and machine learning (ML) methods for x-ray absorption spectroscopy (XAS) analysis. Compared to traditional XAS analysis methods, AI/ML approaches…
The increasing volume and complexity of X-ray absorption spectroscopy (XAS) data generated at synchrotron facilities worldwide require robust infrastructure for data management, sharing, and analysis. This paper introduces the XAS Database…
Earth-abundant iron is an essential metal in regulating the structure and function of proteins. This study presents the development of a comprehensive X-ray Absorption Spectroscopy (XAS) database focused on iron-containing proteins,…
X-ray absorption spectroscopy (XAS) is a powerful characterization technique for probing the local chemical environment of absorbing atoms. However, analyzing XAS data presents significant challenges, often requiring extensive,…
This chapter introduces the use of X-ray absorption spectroscopy (XAS) in studying the local electronic and atomic structure of high-entropy materials. The element selectivity of XAS makes it particularly suitable to address the challenges…
Topological materials discovery has emerged as an important frontier in condensed matter physics. While theoretical classification frameworks have been used to identify thousands of candidate topological materials, experimental…
X-ray absorption spectroscopy (XAS) is a commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes local coordination and electronic information and machine…
X-ray absorption spectroscopy (XAS) is a powerful and well established technique with sensitivity to elemental and chemical composition. Despite these advantages, its implementation has not kept pace with the development of ultrafast pulsed…
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…
X-ray Absorption Spectroscopy (XAS) is a widely used X-ray diagnostic method. While synchrotrons have large communities of XAS users, its use on X-Ray Free Electron Lasers (XFEL) facilities has been rather limited. At a first glance, the…
X-ray absorption near edge structure (XANES) is an essential tool for elucidating the atomic-scale, local three-dimensional (3D) structure of given materials and molecules. The rapid computation of XANES based on molecular 3D structures…
X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber atom. In this work, we develop a database of sulfur K-edge XAS spectra…
X-ray absorption fine structure (XAFS) and x-ray emission spectroscopy (XES) are advanced x-ray spectroscopies that impact a wide range of disciplines. However, unlike the majority of other spectroscopic methods, XAFS and XES are…
We report the development of XASdb, a large database of computed reference X-ray absorption spectra (XAS), and a novel Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra. XASdb currently hosts more than…
Choosing a suitable deep learning architecture for multimodal data fusion is a challenging task, as it requires the effective integration and processing of diverse data types, each with distinct structures and characteristics. In this…
We present exa-AMD, an open-source, high-performance framework designed for accelerated materials discovery on modern supercomputers. exa-AMD overcomes key computational bottlenecks in large-scale structure prediction through task-based…
X-ray absorption near edge structure (XANES) spectroscopy is a powerful technique for characterizing the chemical state and symmetry of individual elements within materials, but requires collecting data at many energy points which can be…
Panoramic X-ray is a simple and effective tool for diagnosing dental diseases in clinical practice. When deep learning models are developed to assist dentist in interpreting panoramic X-rays, most of their performance suffers from the…
Understanding structure-property relationships in complex materials requires integrating complementary measurements across multiple length scales. Here we propose an interpretable "multimodal" machine learning framework that unifies…