Related papers: A Graph Neural Network-Based Approach to XANES Dat…
X-ray absorption spectroscopy (XAS) is a powerful experimental technique to probe the local order in materials with core electron excitations. Experimental interpretation requires supporting theoretical calculations. For water, these…
Biological functions of RNAs are determined by their three-dimensional (3D) structures. Thus, given the limited number of experimentally determined RNA structures, the prediction of RNA structures will facilitate elucidating RNA functions…
Neural architectures can be naturally viewed as computational graphs. Motivated by this perspective, we, in this paper, study neural architecture search (NAS) through the lens of learning random graph models. In contrast to existing NAS…
X-ray absorption near-edge spectroscopy (XANES) is used to study the N environment in bulk GaN and in GaN{y}As{1-y} epilayers on GaAs (001), for y \~5%. Density-functional optimized structures were used to predict XANES via…
Graph Neural Networks (GNNs) have recently been explored as surrogate models for numerical simulations. While their applications in computational fluid dynamics have been investigated, little attention has been given to structural problems,…
With the examples of the C $K$-edge in graphite and the B $K$-edge in hexagonal BN, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorption near-edge structure (XANES) in 2D layered materials.…
The lack of theoretical understanding of X-Ray Absorption Near Edge Structure (XANES) spectroscopy makes the development of analysis tools for its study a necessity. Here, an algorithm for judicious choice of local minima and maxima points…
Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network…
Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…
Different types of spectroscopies, such as X-ray absorption near edge structure (XANES) and Raman spectroscopy, play a very important role in analyzing the characteristics of different materials. In scientific literature, XANES/Raman data…
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,…
The number of graph neural network (GNN) architectures has increased rapidly due to the growing adoption of graph analysis. Although we use GNNs in wide application scenarios, it is a laborious task to design/select optimal GNN…
X-ray, known for its ability to reveal internal structures of objects, is expected to provide richer information for 3D reconstruction than visible light. Yet, existing neural radiance fields (NeRF) algorithms overlook this important nature…
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…
Accurate electricity demand forecasting is essential for several reasons, especially as the integration of renewable energy sources and the transition to a decentralized network paradigm introduce greater complexity and uncertainty. The…
Numerous prior studies predominantly emphasize constructing relation vectors for individual neighborhood points and generating dynamic kernels for each vector and embedding these into high-dimensional spaces to capture implicit local…
Deep learning algorithms, in particular 2D and 3D fully convolutional neural networks (FCNs), have rapidly become the mainstream methodology for volumetric medical image segmentation. However, 2D convolutions cannot fully leverage the rich…
This paper provides a brief overview of applications of advanced X-ray spectroscopic techniques that take advantage of the resonant inelastic X-ray scattering (RIXS) in the hard and tender x-ray range and have recently become available for…
Nanoelectromechanical (NEMS) resonator networks have drawn increasing interest due to their potential applications in emergent behavior, sensing, phononics, and mechanical information processing. A challenge toward realizing these…
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…