Related papers: A new framework for X-ray absorption spectroscopy …
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…
Exploring and understanding ultrafast processes at the atomic level is a scientific challenge. Femtosecond X-ray Absorption Spectroscopy (XAS) is an essential experimental probing technic, as it can simultaneously reveal both electronic and…
Distributed acoustic sensing (DAS) technology represents an innovative fiber-optic-based sensing methodology that enables real-time acoustic signal monitoring through the detection of minute perturbations along optical fibers. This sensing…
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…
Time-resolved X-ray absorption spectroscopy (TR-XAS), based on laser-pump/X-ray probe method, is powerful in capturing the change of geometrical and electronic structure of the absorbing atom upon excitation. TR-XAS data analysis is…
Small angle X-ray scattering (SAXS) is extensively used in materials science as a way of examining nanostructures. The analysis of experimental SAXS data involves mapping a rather simple data format to a vast amount of structural models.…
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…
exa-AMD is a Python-based application designed to accelerate the discovery and design of functional materials by integrating AI/ML tools, materials databases, and quantum mechanical calculations into scalable, high-performance workflows.…
Wide-angle x-ray scattering (WAXS) is emerging as a powerful tool for increasing the resolution of solution structure measurements of biomolecules. Compared to its better known complement, small angle x-ray scattering (SAXS), WAXS targets…
XAL is a high level accelerator application framework originally developed by the Spallation Neutron Source (SNS), Oak Ridge National Laboratory. It has advanced design concept and adopted by many international accelerator laboratories.…
Laser absorption spectroscopy (LAS) is a well-established technique for non-intrusive measurement of gas species in combustion and atmospheric environments, but conventional methods struggle with multi-species mixtures under dynamic or…
EASAL (Efficient Atlasing and Sampling of Assembly Landscapes) is a geometric method for sampling and computing integrals over the potential energy landscape of small molecular assemblies. EASAL's efficiency arises from the fact that small…
The increasing complexity and frequency of cyber-threats demand intrusion detection systems (IDS) that are not only accurate but also interpretable. This paper presented a novel IDS framework that integrated Explainable Artificial…
Computational X-ray absorption near-edge structure (XANES) is widely used to probe local coordination environments, oxidation states, and electronic structure in chemically complex systems. However, the use of computational XANES at scale…
Femtosecond transient soft X-ray Absorption Spectroscopy (XAS) is a very promising technique that can be employed at X-ray Free Electron Lasers (FELs) to investigate out-of-equilibrium dynamics for material and energy research. Here we…
Transition metal oxides (TMOs) exhibit a broad spectrum of electronic, magnetic, and optical properties, making them intriguing materials for various technological applications. Soft x-ray absorption spectroscopy (XAS) is widely used to…
Materials science datasets are inherently heterogeneous and are available in different modalities such as characterization spectra, atomic structures, microscopic images, and text-based synthesis conditions. The advancements in multi-modal…
We used interpretable machine learning to combine information from multiple heterogeneous spectra: X-ray absorption near-edge spectra (XANES) and atomic pair distribution functions (PDFs) to extract local structural and chemical…
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret…
Understanding and interpreting dynamics of functional materials \textit{in situ} is a grand challenge in physics and materials science due to the difficulty of experimentally probing materials at varied length and time scales. X-ray photon…