Related papers: Accurate, uncertainty-aware classification of mole…
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…
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 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…
Analyzing coordination environments using X-ray absorption spectroscopy has broad applications ranging from solid-state physics to material chemistry. Here, we show that random forest models can identify the main coordination environment…
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 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…
As machine learning (ML) methods continue to be applied to a broad scope of problems in the physical sciences, uncertainty quantification is becoming correspondingly more important for their robust application. Uncertainty aware 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…
Theoretical simulation is helpful for accurate interpretation of experimental X-ray absorption near-edge structure (XANES) spectra that contain rich atomic and electronic structure information of materials. However, current simulation…
In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions…
We present XANE(3), a physics-based E(3)-equivariant graph neural network for predicting X-ray absorption near-edge structure (XANES) spectra directly from atomic structures. The model combines tensor-product message passing with spherical…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
Resolving morphological chemical phase transformations at the nanoscale is of vital importance to many scientific and industrial applications across various disciplines. The TXM-XANES imaging technique, by combining full field transmission…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs…
Graph Neural Networks (GNNs) have shown remarkable success in molecular tasks, yet their interpretability remains challenging. Traditional model-level explanation methods like XGNN and GNNInterpreter often fail to identify valid…
A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…
SMILES is a linear representation of chemical structures which encodes the connection table, and the stereochemistry of a molecule as a line of text with a grammar structure denoting atoms, bonds, rings and chains, and this information can…
Single molecule X-ray scattering experiments with free electron lasers have opened a new route to the structure determination of biomolecules. Because typically only very few photons per scattering image are recorded and thus the…
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…