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RESEARCH PAPER · Chemical Physics Reviews · 2021

Machine learning on neutron and x-ray scattering and spectroscopies

Zhantao Chen, Nina Andrejevic, Nathan C. Drucker, Thanh Nguyen, Rui Patrick Xian, Tess Smidt, Yao Wang, Ralph Ernstorfer, D. M. Tennant, Maria K. Y. Chan, Mingda Li

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Machine learning on neutron and x-ray scattering and spectroscopiesOriginalHarnessing Interpretable and Unsupervised Machine Learning to Address Big Data from Modern X-ray Diffraction5Synchrotron studies of functional interfaces and the state of the art: A perspective7Application of Machine Learning Methods to Neutron Transmission Spectroscopic Imaging for Solid–Liquid Phase Fraction Analysis7Machine Learning-Assisted Analysis of Small Angle X-ray Scattering20Comparing End-to-End Machine Learning Methods for Spectra Classification14Beyond structural insight: a deep neural network for the prediction of Pt L 2/3 -edge X-ray absorption spectra12Introduction0Machine-learning and high-throughput studies for high-entropy materials165Prediction of the photoelectrochemical performance of hematite electrodes using analytical data21Machine Learning at the Interface of Polymer Science and Biology: How Far Can We Go?21Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network43Harnessing interpretable and unsupervised machine learning to address big data from modern X-ray diffraction44Model calibration of the liquid mercury spallation target using evolutionary neural networks and sparse polynomial expansions16Extraction of interaction parameters for α−RuCl3 from neutron data using machine learning27Z-Contrast Enhancement in Au–Pt Nanocatalysts by Correlative X-ray Absorption Spectroscopy and Electron Microscopy: Implications for Composition Determination5Challenges and Opportunities of Machine Learning on Neutron and X-ray Scattering6Measurement Informatics in Synchrotron Radiation X-Ray Spectroscopy8Parameter inversion of a polydisperse system in small-angle scattering4The Phonon Theory of Liquids and Biological Fluids: Developments and Applications34A comparison of deep-learning-based inpainting techniques for experimental X-ray scattering19A perspective on machine learning and data science for strongly correlated electron problems28Faster and lower-dose X-ray reflectivity measurements enabled by physics-informed modeling and artificial intelligence co-refinement9Integration of machine learning with neutron scattering for the Hamiltonian tuning of spin ice under pressure20Artificial Intelligence and Advanced Materials118Machine Learning Applications to the One-speed Neutron Transport Problems7Convolutional neural network prediction of the photocurrent–voltage curve directly from scanning electron microscopy images12Model-based evaluation and data requirements for parallel kinetic experimentation and data-driven reaction identification and optimization13SIGMA: Spectral Interpretation Using Gaussian Mixtures and Autoencoder11Using generative adversarial networks to match experimental and simulated inelastic neutron scattering data11Direct prediction of inelastic neutron scattering spectra from the crystal structure*17Connecting Vibrational Spectroscopy to Atomic Structure via Supervised Manifold Learning: Beyond Peak Analysis13Machine learning for scattering data: strategies, perspectives and applications to surface scattering30The Autonomous Formulation Laboratory: An Open Liquid Handling Platform for Formulation Discovery Using X-ray and Neutron Scattering52Adaptively driven X-ray diffraction guided by machine learning for autonomous phase identification85Designing materials acceleration platforms for heterogeneous CO2 photo(thermal)catalysis28Molecular-scale synchrotron X-ray investigations of solid-liquid interfaces in lithium-ion batteries1Data-driven forecasting of nonequilibrium solid-state dynamics3Direct recognition of crystal structures via three-dimensional convolutional neural networks with high accuracy and tolerance to random displacements and missing atoms15A comprehensive open‐access database of electron backscattering coefficients for energies ranging from 0.1 keV to 15 MeV11Topological Superconductors from a Materials Perspective36Harnessing Neural Networks for Elucidating X-ray Absorption Structure–Spectrum Relationships in Amorphous Carbon19Closing the loop: autonomous experiments enabled by machine-learning-based online data analysis in synchrotron beamline environments37Technology of using deep learning algorithms0Capturing dynamical correlations using implicit neural representations11High-sensitivity extreme-ultraviolet transient absorption spectroscopy enabled by machine learning16Integrating Explainability into Graph Neural Network Models for the Prediction of X-ray Absorption Spectra51Automated analysis of grain morphology in TEM images using convolutional neural network with CHAC algorithm16POMFinder : identifying polyoxometallate cluster structures from pair distribution function data using explainable machine learning8Formation energy prediction of crystalline compounds using deep convolutional network learning on voxel image representation23Application of Machine Learning to the Classification of Spectra-like Data0Application and prospect of machine learning in photoelectron spectroscopy2Machine learning for analyzing atomic force microscopy (AFM) images generated from polymer blends24MLstructureMining: a machine learning tool for structure identification from X-ray pair distribution functions7Multi-task scattering-model classification and parameter regression of nanostructures from small-angle scattering data6Partial density of states representation for accurate deep neural network predictions of X-ray spectra7Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds22Machine learning in neutron scattering data analysis4DLSIA: Deep Learning for Scientific Image Analysis11Robust Machine Learning Inference from X-ray Absorption Near Edge Spectra through Featurization28Machine learning for analyses and automation of structural characterization of polymer materials43Symmetry breaking in 2D materials for optimizing second-harmonic generation14Machine-learning strategies for the accurate and efficient analysis of x-ray spectroscopy12Retrieving genuine nonlinear Raman responses in ultrafast spectroscopy via deep learning2Complex profile metrology via physical symmetry enhanced small angle x-ray scattering6Data-driven acceleration of multi-physics simulations4Uncovering obscured phonon dynamics from powder inelastic neutron scattering using machine learning1Efficiency improvement of spin-resolved ARPES experiments using Gaussian process regression3Multi-scale correlation of impact-induced defects in carbon fiber composites using X-ray scattering and machine learning5Machine learning-driven image synthesis and analysis applications for inertial confinement fusion (invited)5Exploring Quantum Materials with Resonant Inelastic X-Ray Scattering39Uncertainty quantification and propagation in atomistic machine learning29Accelerated small angle neutron scattering algorithms for polymeric materials1Predicting neutron experiments from first principles: a workflow powered by machine learning6Toward high-gain laser-driven electron undulators1Unsupervised Machine Learning-Based Image Recognition of Raw Infrared Spectra: Toward Chemist-like Chemical Structural Classification and Beyond Numerical Data4Nuclear phase retrieval spectroscopy using resonant x-ray scattering4Unlocking hidden information in sparse small-angle neutron scattering measurements16Vacuum chamber for deposition of gradient thin films: Toward high-throughput structure–property correlative studies4Human-machine collaboration: Ordering mechanism of rank-2 spin liquid on breathing pyrochlore lattice5Autonomous Small-Angle Scattering for Accelerated Soft Material Formulation Optimization8Recent Progress of Artificial Intelligence Application in Polymer Materials54AI‐Driven Defect Engineering for Advanced Thermoelectric Materials37Sparse-Data Deep Learning Strategies for Radiographic Non-Destructive Testing1CorFuncSAXSNet: deep-learning-driven extraction of nanostructural parameters from small-angle X-ray scattering data of polymeric materials3High-speed x-ray reflectometry for characterization of thin film growth at high deposition rates1Artificial intelligence in non-medical and non-nuclear power applications of nuclear radiation: A review0Hamiltonian parameter inference from resonant inelastic x-ray scattering with active learning0Synchrotron Radiation for Quantum Technology5Supercapacitor dynamics: Mechanisms, architectures, and advanced in-situ characterizations for next-generation energy storage34A planning tool for neutron powder diffraction experiments3Unraveling the Dynamics of Biological Systems through Neutron Scattering2Application of machine learning for nanodiamonds shape and surface classification based on X-ray pattern analysis0pathSQE : an automated workflow for single-crystal inelastic neutron scattering data processing and analysis1Pixels to properties0The Future of Polymer Science: Artificial Intelligence and Beyond0Comprehensive review of neutron techniques, detection, and dosimetry in science and technology3Perspectives of Machine Learning for Ligand-Field Analyses in Lanthanide-Based Single Molecule Magnets0Robust Automatic EXAFS First-Shell Fits2Uncovering crystal structure evolution via nanobeam X-ray diffraction with a continuity-driven machine learning approach0Tissue-specific variation of softwood nanostructure revealed by scanning wide-angle X-ray scattering and clustering analysis1A Study on Phase Prediction Methods Based on Wavelet Transform and Deep Learning by XRD Data0Towards machine-learning-based on-the-fly analysis of neutron reflectometry0Deciphering the Solvation Structure of Aqueous ZnCl 2 Solutions from X-ray Absorption Spectra Using the Interpretable Graph Neural Network1An interactive machine learning platform for analyzing multi-particle coincidence data from cold target recoil ion momentum spectroscopy0From Local Atomic Structure to X-ray Spectra: Absorber-Centric Machine-Learning Encoding0Intelligent X-ray Spectroscopy through Machine Learning for Energy Materials Discovery and Characterization0Decoding polymer nano-heterogeneity: Deep-learning-driven extraction of nanostructural parameters from SAXS data0Automated peak detection in grazing-incidence diffraction using transformers0Operando microscopy for neuromorphic hardware1A shift-invariant deep learning framework for automated analysis of XPS spectra1Rapid neutron and gamma-ray source localization using machine learning0Characterising Nanoparticulate Food Colourant Dispersions via Laser Scattering Imaging and Machine Learning to Predict Lethality in Caenorhabditis elegans0Physics-informed neural network (PINN) to predict vibrational stability of inorganic semiconductors0Small Angle Scattering Techniques on In Situ Adsorption Studies: A Comprehensive Review0Structuring Processes in Magnetic Nanoparticle Systems: Investigations by Small-angle Techniques0Descriptor-assisted interpretation of VO2 polymorph formation in microwave-assisted hydrothermal synthesis0

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