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

SciPy 1.0: fundamental algorithms for scientific computing in Python

(2020) Pauli Virtanen et al.   NATURE METHODS

Analyzing machine learning models to accelerate generation of fundamental materials insights

(2019) Mitsutaro Umehara et al.   npj Computational Materials

Machine Learning Prediction of H Adsorption Energies on Ag Alloys

(2019) Robert A. Hoyt et al.   Journal of Chemical Information and Modeling

Prediction of Synthesis of 2D Metal Carbides and Nitrides (MXenes) and Their Precursors with Positive and Unlabeled Machine Learning

(2019) Nathan C. Frey et al.   ACS Nano

Classification of local chemical environments from x-ray absorption spectra using supervised machine learning

(2019) Matthew R. Carbone et al.   PHYSICAL REVIEW MATERIALS

CRYSTAL: a multi-agent AI system for automated mapping of materials' crystal structures

(2019) Carla P. Gomes et al.   MRS Communications

The Electronic Structure of the Metal Active Site Determines the Geometric Structure and Function of the Metalloregulator NikR

(2019) Yang Ha et al.   BIOCHEMISTRY

Experiment Specification, Capture and Laboratory Automation Technology (ESCALATE): a software pipeline for automated chemical experimentation and data management

(2019) Ian M. Pendleton et al.   MRS Communications

Revealing Electronic Signatures of Lattice Oxygen Redox in Lithium Ruthenates and Implications for High-Energy Li-Ion Battery Material Designs

(2019) Yang Yu et al.   CHEMISTRY OF MATERIALS

Inverting” X-ray Absorption Spectra of Catalysts by Machine Learning in Search for Activity Descriptors

(2019) Janis Timoshenko et al.   ACS Catalysis

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

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

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

Grad-CAM: Visual Explanations from Deep Networks via Gradient-Based Localization

(2019) Ramprasaath R. Selvaraju et al.   INTERNATIONAL JOURNAL OF COMPUTER VISION

Adventures in DFT by a wavefunction theorist

(2019) Rodney J. Bartlett   JOURNAL OF CHEMICAL PHYSICS

Matminer: An open source toolkit for materials data mining

(2018) Logan Ward et al.   COMPUTATIONAL MATERIALS SCIENCE

α-Fe2O3 Nanoparticles as Oxygen Carriers for Chemical Looping Combustion: An Integrated Materials Characterization Approach to Understanding Oxygen Carrier Performance, Reduction Mechanism, and Particle Size Effects

(2018) Hayder A. Alalwan et al.   ENERGY & FUELS

Neural Network Approach for Characterizing Structural Transformations by X-Ray Absorption Fine Structure Spectroscopy

(2018) Janis Timoshenko et al.   PHYSICAL REVIEW LETTERS

Accelerating the discovery of materials for clean energy in the era of smart automation

(2018) Daniel P. Tabor et al.   Nature Reviews Materials

Automated generation and ensemble-learned matching of X-ray absorption spectra

(2018) Chen Zheng et al.   npj Computational Materials

High-throughput computational X-ray absorption spectroscopy

(2018) Kiran Mathew et al.   Scientific Data

Spatial and temporal exploration of heterogeneous catalysts with synchrotron radiation

(2018) Florian Meirer et al.   Nature Reviews Materials

Quantitative structural determination of active sites from in situ and operando XANES spectra: From standard ab initio simulations to chemometric and machine learning approaches

(2018) Alexander A. Guda et al.   CATALYSIS TODAY

Probing Atomic Distributions in Mono- and Bimetallic Nanoparticles by Supervised Machine Learning

(2018) Janis Timoshenko et al.   NANO LETTERS

Catalyst discovery through megalibraries of nanomaterials

(2018) Edward J. Kluender et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles

(2017) Janis Timoshenko et al.   Journal of Physical Chemistry Letters

Automated Phase Mapping with AgileFD and its Application to Light Absorber Discovery in the V–Mn–Nb Oxide System

(2016) Santosh K. Suram et al.   ACS Combinatorial Science

Efficient implementation of core-excitation Bethe–Salpeter equation calculations

(2015) K. Gilmore et al.   COMPUTER PHYSICS COMMUNICATIONS

Redox activity of surface oxygen anions in oxygen-deficient perovskite oxides during electrochemical reactions

(2015) David N. Mueller et al.   Nature Communications

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

(2015) Scott Kirklin et al.   npj Computational Materials

Discovering Ce-rich oxygen evolution catalysts, from high throughput screening to water electrolysis

(2014) Joel A. Haber et al.   Energy & Environmental Science

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

(2014) Andris Gulans et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

EXAFS and XANES analysis of oxides at the nanoscale

(2014) Alexei Kuzmin et al.   IUCrJ

XAS study of Mn, Fe and Cu as indicators of historical glass decay

(2013) M. Abuín et al.   JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY

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

(2013) Anubhav Jain et al.   APL Materials

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Hubbard model corrections in real-space x-ray spectroscopy theory

(2012) Towfiq Ahmed et al.   PHYSICAL REVIEW B

The NumPy Array: A Structure for Efficient Numerical Computation

(2011) Stéfan van der Walt et al.   COMPUTING IN SCIENCE & ENGINEERING

Bethe-Salpeter equation calculations of core excitation spectra

(2011) J. Vinson et al.   PHYSICAL REVIEW B

Chemical imaging of catalytic solids with synchrotron radiation

(2010) Andrew M. Beale et al.   CHEMICAL SOCIETY REVIEWS

Parameter-free calculations of X-ray spectra with FEFF9

(2010) John J. Rehr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemical Imaging of Spatial Heterogeneities in Catalytic Solids at Different Length and Time Scales

(2009) Bert M. Weckhuysen   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The oxidation state of iron determined by Fe K-edge XANES—application to iron gall ink in historical manuscripts

(2009) Max Wilke et al.   JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY

X-ray absorption spectroscopy

(2009) Junko Yano et al.   PHOTOSYNTHESIS RESEARCH

Ab initio theory and calculations of X-ray spectra

(2008) John J. Rehr et al.   COMPTES RENDUS PHYSIQUE

Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole?

(2008) Takashi Yamamoto   X-RAY SPECTROMETRY