相关论文: Spectra-to-Structure and Structure-to-Spectra Infe…

X-ray absorption spectroscopy (XAS) is a powerful technique to probe the electronic and structural properties of materials. With the rapid growth in both the volume and complexity of XAS datasets driven by advancements in synchrotron…

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…

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…

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,…

X-ray absorption spectroscopy is a premier element-specific technique for materials characterization. Specifically, the x-ray absorption near-edge structure (XANES) encodes important information about the local chemical environment of an…

Resolving transient atomic configurations in non-crystalline or dynamic environments remains a fundamental bottleneck in the physical sciences. While X-ray absorption spectroscopy (XAS) is a premier probe of local structure, inverting…

Determining atomic structure from spectroscopic data is central to materials science but remains restricted to a limited set of techniques and material classes, largely due to the computational cost and complexity of structural refinement.…

Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and…

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…

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,…

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…

One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure…

Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained…

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…

A deep neural network (DNN) model consisting of two hidden layers was proposed for predicting the immediate environments of specific atoms based on X-ray absorption near-edge spectra (XANES). The output layer of the DNN can be adjusted to…

Machine learning can reveal new insights into X-ray spectroscopy of liquids when the local atomistic environment is presented to the model in a suitable way. Many unique structural descriptor families have been developed for this purpose.…

In this work, we have developed CuXASNet, a dense neural network that predicts simulated Cu L-edge X-ray absorption spectra (XAS) from atomic structures. Featurization of the Cu local environment is performed using a component of M3GNet, a…

Polarization analysis in x-ray spectroscopy provides an orientation dependent sensitivity to local bonding environments. For a cluster of atoms, polarization sensitivity is most often discussed through the lens of point group symmetries.…

Recent advances in materials discovery have been driven by structure-based models, particularly those using crystal graphs. While effective for computational datasets, these models are impractical for real-world applications where atomic…

X-ray Photoelectron Spectroscopy (XPS) is a crucial technique for material surface analysis, yet interpreting its spectra is often challenging for both human analysts and automated methods due to the prevalence of variable spectral shifts…