Materials characterization: Can artificial intelligence be used to address reproducibility challenges?

Strategy to Probe the Local Atomic Structure of Luminescent Rare Earth Complexes by X-ray Absorption Near-Edge Spectroscopy Simulation Using a Machine Learning-Based PyFitIt Approach

(2023) Latif U. Khan et al.   Inorganic Chemistry

Machine learning for scattering data: strategies, perspectives and applications to surface scattering

(2023) Alexander Hinderhofer et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Perspective on improving the quality of surface and material data analysis in the scientific literature with a focus on x-ray photoelectron spectroscopy (XPS)

(2023) George H. Major et al.   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Insufficient reporting of x-ray photoelectron spectroscopy instrumental and peak fitting parameters (metadata) in the scientific literature

(2023) George H. Major et al.   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Automatic Collection and Visualization of the Models Given by Thorough Search Analysis and Its Application to the MoO₃ EXAFS Analysis

(2023) Daiki Kido et al.   e-Journal of Surface Science and Nanotechnology

The AXEAP2 program for Kβ X-ray emission spectra analysis using artificial intelligence

(2023) In-Hui Hwang et al.   JOURNAL OF SYNCHROTRON RADIATION

Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network

(2022) C. D. Rankine et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW

(2022) Dorothea Golze et al.   CHEMISTRY OF MATERIALS

Harnessing interpretable and unsupervised machine learning to address big data from modern X-ray diffraction

(2022) Jordan Venderley et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A Combined Machine Learning and High-Energy X-ray Diffraction Approach to Understanding Liquid and Amorphous Metal Oxides

(2022) Ganesh Sivaraman et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

A deep neural network for valence-to-core X-ray emission spectroscopy

(2022) T. J. Penfold et al.   MOLECULAR PHYSICS

Artificial intelligence based analysis of nanoindentation load–displacement data using a genetic algorithm

(2022) Abraham Burleigh et al.   APPLIED SURFACE SCIENCE

Analysis of extended X-ray absorption fine structure (EXAFS) data using artificial intelligence techniques

(2021) Jeff Terry et al.   APPLIED SURFACE SCIENCE

Revisiting the Extended X-ray Absorption Fine Structure Fitting Procedure through a Machine Learning-Based Approach

(2021) A. Martini et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Machine-Learned Decision Trees for Predicting Gold Nanorod Sizes from Spectra

(2021) Katsuya Shiratori et al.   Journal of Physical Chemistry C

Iterative peak-fitting of frequency-domain data via deep convolution neural networks

(2021) Seong-Heum Park et al.   JOURNAL OF THE KOREAN PHYSICAL SOCIETY

Pop-In Identification in Nanoindentation Curves with Deep Learning Algorithms

(2021) Stephania Kossman et al.   Materials

Statistically Representative Metrology of Nanoparticles via Unsupervised Machine Learning of TEM Images

(2021) Haotian Wen et al.   Nanomaterials

Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms

(2021) A. A. Guda et al.   npj Computational Materials

Proliferation of Faulty Materials Data Analysis in the Literature

(2020) Matthew R. Linford et al.   MICROSCOPY AND MICROANALYSIS

BornAgain: software for simulating and fitting grazing-incidence small-angle scattering

(2020) Gennady Pospelov et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Classifying and analyzing small-angle scattering data using weighted k nearest neighbors machine learning techniques

(2020) Richard K. Archibald et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

A Deep Neural Network for the Rapid Prediction of X-ray Absorption Spectra

(2020) C. D. Rankine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Phase Mapping in EBSD Using Convolutional Neural Networks

(2020) Kevin Kaufmann et al.   MICROSCOPY AND MICROANALYSIS

Classification of mechanism of reinforcement in the fiber-matrix interface: Application of Machine Learning on nanoindentation data

(2020) Georgios Konstantopoulos et al.   MATERIALS & DESIGN

Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships

(2020) Steven B. Torrisi et al.   npj Computational Materials

A Review of Grazing Incidence Small‐ and Wide‐Angle X‐Ray Scattering Techniques for Exploring the Film Morphology of Organic Solar Cells

(2020) Asif Mahmood et al.   Solar RRL

Radial Distribution Function from X-ray Absorption near Edge Structure with an Artificial Neural Network

(2020) Shin Kiyohara et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Symmetry prediction and knowledge discovery from X-ray diffraction patterns using an interpretable machine learning approach

(2020) Yuta Suzuki et al.   Scientific Reports

Deep learning for X-ray or neutron scattering under grazing-incidence: extraction of distributions

(2020) Walter Van Herck et al.   Materials Research Express

Software tools for automated transmission electron microscopy

(2019) Martin Schorb et al.   NATURE METHODS

Fast and interpretable classification of small X-ray diffraction datasets using data augmentation and deep neural networks

(2019) Felipe Oviedo et al.   npj Computational Materials

Electron-Excited X-ray Microanalysis by Energy Dispersive Spectrometry at 50: Analytical Accuracy, Precision, Trace Sensitivity, and Quantitative Compositional Mapping

(2019) Dale E. Newbury et al.   MICROSCOPY AND MICROANALYSIS

Elucidating the Evolving Atomic Structure in Atomic Layer Deposition Reactions with in Situ XANES and Machine Learning

(2019) Orlando Trejo et al.   CHEMISTRY OF MATERIALS

Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part II: Quantitative Fitting of Spectra

(2019) Anja Aarva et al.   CHEMISTRY OF MATERIALS

Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part I: Fingerprint Spectra

(2019) Anja Aarva et al.   CHEMISTRY OF MATERIALS

PyFitit: The software for quantitative analysis of XANES spectra using machine-learning algorithms

(2019) A. Martini et al.   COMPUTER PHYSICS COMMUNICATIONS

Mapping XANES spectra on structural descriptors of copper oxide clusters using supervised machine learning

(2019) Yang Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Resolution enhancement in scanning electron microscopy using deep learning

(2019) Kevin de Haan et al.   Scientific Reports

Predicting material properties by integrating high-throughput experiments, high-throughput ab-initio calculations, and machine learning

(2019) Yuma Iwasaki et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Machine learning approaches for ELNES/XANES

(2019) Teruyasu Mizoguchi et al.   Microscopy

A perspective on two chemometrics tools: PCA and MCR, and introduction of a new one: Pattern recognition entropy (PRE), as applied to XPS and ToF-SIMS depth profiles of organic and inorganic materials

(2018) Shiladitya Chatterjee et al.   APPLIED SURFACE SCIENCE

The limits and potentials of deep learning for robotics

(2018) Niko Sünderhauf et al.   INTERNATIONAL JOURNAL OF ROBOTICS RESEARCH

TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++

(2018) Alan A. Coelho   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The challenge of constructing an international XAFS database

(2018) Kiyotaka Asakura et al.   JOURNAL OF SYNCHROTRON RADIATION

Machine Learning-based Crystal Structure Prediction for X-Ray Microdiffraction

(2018) Yuta Suzuki et al.   MICROSCOPY AND MICROANALYSIS

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Synchrotron Big Data Science

(2018) Chunpeng Wang et al.   Small

Responding to the growing issue of research reproducibility

(2018) Donald R. Baer et al.   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

AstroEBSD: exploring new space in pattern indexing with methods launched from an astronomical approach

(2018) Thomas Benjamin Britton et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

A Johann-type X-ray emission spectrometer at the Rossendorf beamline

(2016) Kristina O. Kvashnina et al.   JOURNAL OF SYNCHROTRON RADIATION

Deep learning

(2015) Yann LeCun et al.   NATURE

Deep learning in neural networks: An overview

(2015) Jürgen Schmidhuber   NEURAL NETWORKS

In operando morphology investigation of inverted bulk heterojunction organic solar cells by GISAXS

(2015) Weijia Wang et al.   Journal of Materials Chemistry A

Advanced grazing-incidence techniques for modern soft-matter materials analysis

(2015) Alexander Hexemer et al.   IUCrJ

GIXSGUI: a MATLAB toolbox for grazing-incidence X-ray scattering data visualization and reduction, and indexing of buried three-dimensional periodic nanostructured films

(2015) Zhang Jiang   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The fast azimuthal integration Python library:pyFAI

(2015) Giannis Ashiotis et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Crystallographic Tool Box(CrysTBox): automated tools for transmission electron microscopists and crystallographers

(2015) Miloslav Klinger et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

McSAS: software for the retrieval of model parameter distributions from scattering patterns

(2015) I. Bressler et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

Assigning Oxidation States to Organic Compounds via Predictions from X-ray Photoelectron Spectroscopy: A Discussion of Approaches and Recommended Improvements

(2014) Vipul Gupta et al.   JOURNAL OF CHEMICAL EDUCATION

Ward’s Hierarchical Agglomerative Clustering Method: Which Algorithms Implement Ward’s Criterion?

(2014) Fionn Murtagh et al.   JOURNAL OF CLASSIFICATION

Fundamentals of XAFS

(2014) M. Newville   Reviews in Mineralogy & Geochemistry

In situ soft XAS study on nickel-based layered cathode material at elevated temperatures: A novel approach to study thermal stability

(2014) Won-Sub Yoon et al.   Scientific Reports

GSAS-II: the genesis of a modern open-source all purpose crystallography software package

(2013) Brian H. Toby et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support

(2013) Robert D. Chirico et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Cobalt Nanoparticles Growth on a Block Copolymer Thin Film: A Time-Resolved GISAXS Study

(2013) Ezzeldin Metwalli et al.   LANGMUIR

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Early Damage Mechanisms in Nuclear Grade Graphite under Irradiation

(2013) J. Eapen et al.   Materials Research Letters

CrystFEL: a software suite for snapshot serial crystallography

(2012) Thomas A. White et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Study of irradiated mod.9Cr–1Mo steel by synchrotron extended X-ray absorption fine structure

(2012) Meimei Li et al.   JOURNAL OF NUCLEAR MATERIALS

Semiconductor Nanorod Self-Assembly at the Liquid/Air Interface Studied by in Situ GISAXS and ex Situ TEM

(2012) Francesca Pietra et al.   NANO LETTERS

An extensive comparative study of cluster validity indices

(2012) Olatz Arbelaitz et al.   PATTERN RECOGNITION

In situ transmission electron microscopy of electron-beam induced damage process in nuclear grade graphite

(2011) C. Karthik et al.   JOURNAL OF NUCLEAR MATERIALS

TEM Study of High-Temperature Precipitation of Delta Phase in Inconel 718 Alloy

(2011) Moukrane Dehmas et al.   Advances in Materials Science and Engineering

The CTM4XAS program for EELS and XAS spectral shape analysis of transition metal L edges

(2010) Eli Stavitski et al.   MICRON

Grazing incidence wide angle x-ray scattering at the wiggler beamline BW4 of HASYLAB

(2010) J. Perlich et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Anomaly detection

(2009) Varun Chandola et al.   ACM COMPUTING SURVEYS

In situ TEM of radiation effects in complex ceramics

(2009) Jie Lian et al.   MICROSCOPY RESEARCH AND TECHNIQUE

D-16 A MAJOR UPDATE OF X'PERT HIGHSCORE PLUS

(2009) T. Degen et al.   POWDER DIFFRACTION

DiffTools: Electron diffraction software tools for DigitalMicrograph™

(2008) D.R.G. Mitchell   MICROSCOPY RESEARCH AND TECHNIQUE

Spectral, XRD, SEM and biological activities of transition metal complexes of polydentate ligands containing thiazole moiety

(2008) M.A. Neelakantan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY