Big–deep–smart data in imaging for guiding materials design
Abstract
Harnessing big data, deep data, and smart data from state-of-the-art imaging might accelerate the design and realization of advanced functional materials. Here we discuss new opportunities in materials design enabled by the availability of big data in imaging and data analytics approaches, including their limitations, in material systems of practical interest. We specifically focus on how these tools might help realize new discoveries in a timely manner. Such methodologies are particularly appropriate to explore in light of continued improvements in atomistic imaging, modelling and data analytics methods.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Inst. for Functional Imaging of Materials and Center for Nanophase Materials Sciences
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Inst. for Functional Imaging of Materials, Center for Nanophase Materials Sciences, and Computer Science and Mathematics Division
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Inst. for Functional Imaging of Materials and Computer Science and Mathematics Division
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Org.:
- DOE Office of Science (SC)
- OSTI Identifier:
- 1393877
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nature Materials
- Additional Journal Information:
- Journal Volume: 14; Journal Issue: 10; Journal ID: ISSN 1476-1122
- Publisher:
- Springer Nature - Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING
Citation Formats
Kalinin, Sergei V., Sumpter, Bobby G., and Archibald, Richard K. Big–deep–smart data in imaging for guiding materials design. United States: N. p., 2015.
Web. doi:10.1038/NMAT4395.
Kalinin, Sergei V., Sumpter, Bobby G., & Archibald, Richard K. Big–deep–smart data in imaging for guiding materials design. United States. https://doi.org/10.1038/NMAT4395
Kalinin, Sergei V., Sumpter, Bobby G., and Archibald, Richard K. Wed .
"Big–deep–smart data in imaging for guiding materials design". United States. https://doi.org/10.1038/NMAT4395. https://www.osti.gov/servlets/purl/1393877.
@article{osti_1393877,
title = {Big–deep–smart data in imaging for guiding materials design},
author = {Kalinin, Sergei V. and Sumpter, Bobby G. and Archibald, Richard K.},
abstractNote = {Harnessing big data, deep data, and smart data from state-of-the-art imaging might accelerate the design and realization of advanced functional materials. Here we discuss new opportunities in materials design enabled by the availability of big data in imaging and data analytics approaches, including their limitations, in material systems of practical interest. We specifically focus on how these tools might help realize new discoveries in a timely manner. Such methodologies are particularly appropriate to explore in light of continued improvements in atomistic imaging, modelling and data analytics methods.},
doi = {10.1038/NMAT4395},
journal = {Nature Materials},
number = 10,
volume = 14,
place = {United States},
year = {Wed Sep 23 00:00:00 EDT 2015},
month = {Wed Sep 23 00:00:00 EDT 2015}
}
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Works referenced in this record:
Mapping Octahedral Tilts and Polarization Across a Domain Wall in BiFeO 3 from Z-Contrast Scanning Transmission Electron Microscopy Image Atomic Column Shape Analysis
journal, October 2010
- Borisevich, AlbinaY.; Ovchinnikov, Oleg S.; Chang, Hye Jung
- ACS Nano, Vol. 4, Issue 10
Icosahedral Quasicrystals and Quantum Structural Diagrams
journal, December 1986
- Villars, P.; Phillips, J. C.; Chen, H. S.
- Physical Review Letters, Vol. 57, Issue 24
Microscopy: Hasten high resolution
journal, November 2014
- Pennycook, Stephen J.; Kalinin, Sergei V.
- Nature, Vol. 515, Issue 7528
Scanning Transmission Electron Microscopy
book, January 2011
- Pennycook, Stephen J.; Nellist, Peter D.
Parameter Space Compression Underlies Emergent Theories and Predictive Models
journal, October 2013
- Machta, B. B.; Chachra, R.; Transtrum, M. K.
- Science, Vol. 342, Issue 6158
Oxygen Control of Atomic Structure and Physical Properties of SrRuO 3 Surfaces
journal, April 2013
- Tselev, Alexander; Ganesh, P.; Qiao, Liang
- ACS Nano, Vol. 7, Issue 5
Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
journal, October 2004
- von Lilienfeld, O. Anatole; Tavernelli, Ivano; Rothlisberger, Ursula
- Physical Review Letters, Vol. 93, Issue 15
A single-atom transistor
journal, February 2012
- Fuechsle, Martin; Miwa, Jill A.; Mahapatra, Suddhasatta
- Nature Nanotechnology, Vol. 7, Issue 4
Imaging the effects of individual zinc impurity atoms on superconductivity in Bi2Sr2CaCu2O8+δ
journal, February 2000
- Pan, S. H.; Hudson, E. W.; Lang, K. M.
- Nature, Vol. 403, Issue 6771
Origin of Anomalous Pt-Pt Distances in the Pt/Alumina Catalytic System
journal, December 2004
- Sohlberg, Karl; Rashkeev, Sergey; Borisevich, Albina Y.
- ChemPhysChem, Vol. 5, Issue 12
7 × 7 Reconstruction on Si(111) Resolved in Real Space
journal, January 1983
- Binnig, G.; Rohrer, H.; Gerber, Ch.
- Physical Review Letters, Vol. 50, Issue 2
Relativistic norm-conserving pseudopotentials
journal, February 1982
- Bachelet, Giovanni B.; Schlüter, M.
- Physical Review B, Vol. 25, Issue 4
High-resolution electron microscopy and electron tomography: resolution versus precision
journal, April 2002
- Van Aert, S.; den Dekker, A. J.; Van Dyck, D.
- Journal of Structural Biology, Vol. 138, Issue 1-2
First-principles prediction of redox potentials in transition-metal compounds with
journal, December 2004
- Zhou, F.; Cococcioni, M.; Marianetti, C. A.
- Physical Review B, Vol. 70, Issue 23
Flexible metallic nanowires with self-adaptive contacts to semiconducting transition-metal dichalcogenide monolayers
journal, April 2014
- Lin, Junhao; Cretu, Ovidiu; Zhou, Wu
- Nature Nanotechnology, Vol. 9, Issue 6
The high-throughput highway to computational materials design
journal, February 2013
- Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
- Nature Materials, Vol. 12, Issue 3
Topological surface states protected from backscattering by chiral spin texture
journal, August 2009
- Roushan, Pedram; Seo, Jungpil; Parker, Colin V.
- Nature, Vol. 460, Issue 7259, p. 1106-1109
Machine learning of molecular electronic properties in chemical compound space
journal, September 2013
- Montavon, Grégoire; Rupp, Matthias; Gobre, Vivekanand
- New Journal of Physics, Vol. 15, Issue 9
Stochastic spectral methods for efficient Bayesian solution of inverse problems
journal, June 2007
- Marzouk, Youssef M.; Najm, Habib N.; Rahn, Larry A.
- Journal of Computational Physics, Vol. 224, Issue 2
Observation of Transient Structural-Transformation Dynamics in a Cu2S Nanorod
journal, July 2011
- Zheng, H.; Rivest, J. B.; Miller, T. A.
- Science, Vol. 333, Issue 6039
Theory and Applications of Neural Computing in Chemical Science
journal, October 1994
- Sumpter, B. G.; Getino, C.; Noid, D. W.
- Annual Review of Physical Chemistry, Vol. 45, Issue 1
High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010
- Setyawan, Wahyu; Curtarolo, Stefano
- Computational Materials Science, Vol. 49, Issue 2
Self-interaction-corrected pseudopotentials for silicon carbide
journal, May 2006
- Baumeier, Björn; Krüger, Peter; Pollmann, Johannes
- Physical Review B, Vol. 73, Issue 19
Covalent 2D and 3D Networks from 1D Nanostructures: Designing New Materials
journal, March 2007
- Romo-Herrera, J. M.; Terrones, M.; Terrones, H.
- Nano Letters, Vol. 7, Issue 3
Atomic-scale study of electric dipoles near charged and uncharged domain walls in ferroelectric films
journal, December 2007
- Jia, Chun-Lin; Mi, Shao-Bo; Urban, Knut
- Nature Materials, Vol. 7, Issue 1
Force correcting atom centred potentials for generalised gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons
journal, May 2013
- Lilienfeld, O. Anatole von
- Molecular Physics, Vol. 111, Issue 14-15
Direct Probe of Interplay between Local Structure and Superconductivity in FeTe 0.55 Se 0.45
journal, March 2013
- Lin, Wenzhi; Li, Qing; Sales, Brian C.
- ACS Nano, Vol. 7, Issue 3
Revival of the magnetoelectric effect
journal, April 2005
- Fiebig, Manfred
- Journal of Physics D: Applied Physics, Vol. 38, Issue 8
Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials
journal, March 2008
- von Lilienfeld, O. Anatole; Schultz, Peter A.
- Physical Review B, Vol. 77, Issue 11
Better Catalysts through Microscopy: Mesoscale M1/M2 Intergrowth in Molybdenum–Vanadium Based Complex Oxide Catalysts for Propane Ammoxidation
journal, February 2015
- He, Qian; Woo, Jungwon; Belianinov, Alexei
- ACS Nano, Vol. 9, Issue 4
A Stochastic Collocation Approach to Bayesian Inference in Inverse Problems
journal, January 2009
- Marzouk, Youssef; Xiu, Dongbin
- Communications in Computational Physics, Vol. 6, Issue 4
Imaging Atomic Rearrangements in Two-Dimensional Silica Glass: Watching Silica's Dance
journal, October 2013
- Huang, P. Y.; Kurasch, S.; Alden, J. S.
- Science, Vol. 342, Issue 6155
Positioning single atoms with a scanning tunnelling microscope
journal, April 1990
- Eigler, D. M.; Schweizer, E. K.
- Nature, Vol. 344, Issue 6266
Using molecular dynamics to quantify the electrical double layer and examine the potential for its direct observation in the in-situ TEM
journal, March 2015
- Welch, David A.; Mehdi, B. Layla; Hatchell, Hannah J.
- Advanced Structural and Chemical Imaging, Vol. 1, Issue 1
Information-theoretic tools for parametrized coarse-graining of non-equilibrium extended systems
journal, August 2013
- Katsoulakis, Markos A.; Plecháč, Petr
- The Journal of Chemical Physics, Vol. 139, Issue 7
MATERIALS SCIENCE: The Renaissance of Magnetoelectric Multiferroics
journal, July 2005
- Spaldin, N. A.
- Science, Vol. 309, Issue 5733
Colossal magnetoresistant materials: the key role of phase separation
journal, April 2001
- Dagotto, Elbio; Hotta, Takashi; Moreo, Adriana
- Physics Reports, Vol. 344, Issue 1-3
Advanced scanning probe lithography
journal, August 2014
- Garcia, Ricardo; Knoll, Armin W.; Riedo, Elisa
- Nature Nanotechnology, Vol. 9, Issue 8
The International Exascale Software Project roadmap
journal, January 2011
- Dongarra, Jack; Beckman, Pete; Moore, Terry
- The International Journal of High Performance Computing Applications, Vol. 25, Issue 1
Spontaneous Vortex Nanodomain Arrays at Ferroelectric Heterointerfaces
journal, February 2011
- Nelson, Christopher T.; Winchester, Benjamin; Zhang, Yi
- Nano Letters, Vol. 11, Issue 2
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
journal, January 2012
- Rupp, Matthias; Tkatchenko, Alexandre; Müller, Klaus-Robert
- Physical Review Letters, Vol. 108, Issue 5
The Elements of Statistical Learning
book, January 2009
- Hastie, Trevor; Tibshirani, Robert; Friedman, Jerome
- Springer Series in Statistics
Instrumental Community: Probe Microscopy and the Path to Nanotechnology
book, January 2011
- Mody, Cyrus C. M.
- The MIT Press
Advanced Electron Microscopy for Advanced Materials
journal, August 2012
- Van Tendeloo, Gustaaf; Bals, Sara; Van Aert, Sandra
- Advanced Materials, Vol. 24, Issue 42
Polarization dynamics and formation of polar nanoregions in relaxor ferroelectrics
journal, May 2006
- Vugmeister, B. E.
- Physical Review B, Vol. 73, Issue 17
Complexity in Strongly Correlated Electronic Systems
journal, July 2005
- Dagotto, E.
- Science, Vol. 309, Issue 5732
Oxygen octahedron reconstruction in the heterointerfaces investigated using aberration-corrected ultrahigh-resolution transmission electron microscopy
journal, February 2009
- Jia, C. L.; Mi, S. B.; Faley, M.
- Physical Review B, Vol. 79, Issue 8
Transport Anomalies and Internal Structural Models of Stable Quasicrystals
journal, February 1991
- Phillips, J. C.; Rabe, Karin M.
- Physical Review Letters, Vol. 66, Issue 7
Modeling electronic quantum transport with machine learning
journal, June 2014
- Lopez-Bezanilla, Alejandro; von Lilienfeld, O. Anatole
- Physical Review B, Vol. 89, Issue 23
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
journal, April 2015
- Ramakrishnan, Raghunathan; Dral, Pavlo O.; Rupp, Matthias
- Journal of Chemical Theory and Computation, Vol. 11, Issue 5
How the doors to the nanoworld were opened
journal, October 2006
- Gerber, Christoph; Lang, Hans Peter
- Nature Nanotechnology, Vol. 1, Issue 1
Resolution of coherent and incoherent imaging systems reconsidered - Classical criteria and a statistical alternative
journal, January 2006
- Van Aert, Sandra; Van Dyck, Dirk; den Dekker, Arnold J.
- Optics Express, Vol. 14, Issue 9
Clickstream Data Yields High-Resolution Maps of Science
journal, March 2009
- Bollen, Johan; Van de Sompel, Herbert; Hagberg, Aric
- PLoS ONE, Vol. 4, Issue 3
Reading the source code of social ties
conference, January 2014
- Aiello, Luca Maria; Schifanella, Rossano; State, Bogdan
- Proceedings of the 2014 ACM conference on Web science - WebSci '14
Picometre-precision analysis of scanning transmission electron microscopy images of platinum nanocatalysts
journal, June 2014
- Yankovich, Andrew B.; Berkels, Benjamin; Dahmen, W.
- Nature Communications, Vol. 5, Issue 1
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
Factors Governing Oxygen Reduction in Solid Oxide Fuel Cell Cathodes †
journal, October 2004
- Adler, Stuart B.
- Chemical Reviews, Vol. 104, Issue 10
Review of crystal and domain structures in the solid solution
journal, September 2005
- Woodward, David I.; Knudsen, Jesper; Reaney, Ian M.
- Physical Review B, Vol. 72, Issue 10
Atomic-Scale Compensation Phenomena at Polar Interfaces
journal, November 2010
- Chisholm, Matthew F.; Luo, Weidong; Oxley, Mark P.
- Physical Review Letters, Vol. 105, Issue 19
A high-throughput infrastructure for density functional theory calculations
journal, June 2011
- Jain, Anubhav; Hautier, Geoffroy; Moore, Charles J.
- Computational Materials Science, Vol. 50, Issue 8
Spin glasses: Experimental facts, theoretical concepts, and open questions
journal, October 1986
- Binder, K.; Young, A. P.
- Reviews of Modern Physics, Vol. 58, Issue 4
The future lies in uncertainty
journal, July 2014
- Spiegelhalter, D. J.
- Science, Vol. 345, Issue 6194
Direct Observation of Dopant Atom Diffusion in a Bulk Semiconductor Crystal Enhanced by a Large Size Mismatch
journal, October 2014
- Ishikawa, Ryo; Mishra, Rohan; Lupini, Andrew R.
- Physical Review Letters, Vol. 113, Issue 15
Electromechanical Imaging and Spectroscopy of Ferroelectric and Piezoelectric Materials: State of the Art and Prospects for the Future
journal, August 2009
- Balke, Nina; Bdikin, Igor; Kalinin, Sergei V.
- Journal of the American Ceramic Society, Vol. 92, Issue 8
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
journal, July 2015
- Pyzer-Knapp, Edward O.; Suh, Changwon; Gómez-Bombarelli, Rafael
- Annual Review of Materials Research, Vol. 45, Issue 1
Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project
journal, January 2014
- Hachmann, Johannes; Olivares-Amaya, Roberto; Jinich, Adrian
- Energy Environ. Sci., Vol. 7, Issue 2
Computer-assisted detection of mammographic masses: A template matching scheme based on mutual information
journal, July 2003
- Tourassi, Georgia D.; Vargas-Voracek, Rene; Catarious, David M.
- Medical Physics, Vol. 30, Issue 8
Edge–Edge Interactions in Stacked Graphene Nanoplatelets
journal, February 2013
- Cruz-Silva, Eduardo; Jia, Xiaoting; Terrones, Humberto
- ACS Nano, Vol. 7, Issue 3
Quantum chemistry structures and properties of 134 kilo molecules
journal, August 2014
- Ramakrishnan, Raghunathan; Dral, Pavlo O.; Rupp, Matthias
- Scientific Data, Vol. 1, Issue 1
Near Real-time Data Analysis of Core-collapse Supernova Simulations with Bellerophon
journal, January 2014
- Lingerfelt, E. J.; Messer, O. E. B.; Desai, S. S.
- Procedia Computer Science, Vol. 29
Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water
journal, August 2013
- Bartók, Albert P.; Gillan, Michael J.; Manby, Frederick R.
- Physical Review B, Vol. 88, Issue 5
Atomically Resolved Mapping of Polarization and Electric Fields Across Ferroelectric/Oxide Interfaces by Z-contrast Imaging
journal, April 2011
- Chang, Hye Jung; Kalinin, Sergei V.; Morozovska, Anna N.
- Advanced Materials, Vol. 23, Issue 21
Predicting crystal structure by merging data mining with quantum mechanics
journal, July 2006
- Fischer, Christopher C.; Tibbetts, Kevin J.; Morgan, Dane
- Nature Materials, Vol. 5, Issue 8
On the Design, Analysis, and Characterization of Materials Using Computational Neural Networks
journal, August 1996
- Sumpter, B. G.; Noid, D. W.
- Annual Review of Materials Science, Vol. 26, Issue 1
Scanning Electron Microscopes: Is High Resolution Possible?
journal, November 1966
- Crewe, A. V.
- Science, Vol. 154, Issue 3750
Probing oxygen vacancy concentration and homogeneity in solid-oxide fuel-cell cathode materials on the subunit-cell level
journal, August 2012
- Kim, Young-Min; He, Jun; Biegalski, Michael D.
- Nature Materials, Vol. 11, Issue 10
Data Analytics
book, January 2020
- Balali, Farhad; Nouri, Jessie; Nasiri, Adel
- Data Intensive Industrial Asset Management
Modeling electronic quantum transport with machine learning
text, January 2014
- Lopez-Bezanilla, Alejandro; Von Lilienfeld, O. Anatole
- American Physical Society
Machine learning of molecular electronic properties in chemical compound space
text, January 2013
- Montavon, Grégoire; Rupp, Matthias; Gobre, Vivekanand
- ETH Zurich
Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials
text, January 2008
- Von Lilienfeld, O. Anatole; Schultz, Peter A.
- American Physical Society
Revival of the Magnetoelectric Effect
journal, August 2005
- Fiebig, Manfred
- ChemInform, Vol. 36, Issue 33
The Elements of Statistical Learning
book, January 2009
- Hastie, Trevor; Tibshirani, Robert; Friedman, Jerome
- Springer Series in Statistics
Flexible Metallic Nanowires with Self-Adaptive Contacts to Semiconducting Transition-Metal Dichalcogenide Monolayers
journal, August 2014
- Lin, Junhao; Cretu, Ovidiu; Zhou, Wu
- Microscopy and Microanalysis, Vol. 20, Issue S3
Fast and accurate modeling of molecular atomization energies with machine learning
text, January 2012
- Rupp, Matthias; Tkatchenko, Alexandre; Müller, Klaus-Robert
- American Physical Society
The Elements of Statistical Learning
book, January 2001
- Hastie, Trevor; Friedman, Jerome; Tibshirani, Robert
- Springer Series in Statistics
Stochastic spectral methods for efficient Bayesian solution of inverse problems
conference, January 2005
- Marzouk, Youssef M.
- BAYESIAN INFERENCE AND MAXIMUM ENTROPY METHODS IN SCIENCE AND ENGINEERING: 25th International Workshop on Bayesian Inference and Maximum Entropy Methods in Science and Engineering, AIP Conference Proceedings
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
text, January 2015
- Ramakrishnan, Raghunathan; Dral, Pavlo O.; Rupp, Matthias
- American Chemical Society
Data Analytics: Models and Algorithms for Intelligent Data Analysis
book, January 2016
- Runkler, Thomas A.
Topological Surface States Protected From Backscattering by Chiral Spin Texture
text, January 2009
- Roushan, Pedram; Seo, Jungpil; Parker, Colin V.
- arXiv
High-throughput electronic band structure calculations: challenges and tools
text, January 2010
- Setyawan, Wahyu; Curtarolo, Stefano
- arXiv
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
text, January 2011
- Rupp, Matthias; Tkatchenko, Alexandre; Müller, Klaus-Robert
- arXiv
Force correcting atom centered potentials for generalized gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons
text, January 2013
- von Lilienfeld, O. Anatole
- arXiv
Modeling Electronic Quantum Transport with Machine Learning
text, January 2014
- Lopez-Bezanilla, Alejandro; von Lilienfeld, O. Anatole
- arXiv
Advanced scanning probe lithography
text, January 2015
- Garcia, Ricardo; Knoll, Armin W.; Riedo, Elisa
- arXiv
Machine learning of molecular electronic properties in chemical compound space
text, January 2013
- Montavon, Gregoire; Rupp, Matthias; Gobre, Vivekanand
- IOP Publishing
Works referencing / citing this record:
Machine Learning Approaches for Thermoelectric Materials Research
journal, November 2019
- Wang, Tian; Zhang, Cheng; Snoussi, Hichem
- Advanced Functional Materials, Vol. 30, Issue 5
Hierarchical Design of Tissue Regenerative Constructs
journal, January 2018
- Rose, Jonas C.; De Laporte, Laura
- Advanced Healthcare Materials, Vol. 7, Issue 6
Machine Detection of Enhanced Electromechanical Energy Conversion in PbZr 0.2 Ti 0.8 O 3 Thin Films
journal, May 2018
- Agar, Joshua C.; Cao, Ye; Naul, Brett
- Advanced Materials, Vol. 30, Issue 28
2D Mechanical Metamaterials with Widely Tunable Unusual Modes of Thermal Expansion
journal, October 2019
- Ni, Xiaoyue; Guo, Xiaogang; Li, Jiahong
- Advanced Materials, Vol. 31, Issue 48
General Resolution Enhancement Method in Atomic Force Microscopy Using Deep Learning
journal, September 2018
- Liu, Yue; Sun, Qiaomei; Lu, Wanheng
- Advanced Theory and Simulations, Vol. 2, Issue 2
A Critical Review of Machine Learning of Energy Materials
journal, January 2020
- Chen, Chi; Zuo, Yunxing; Ye, Weike
- Advanced Energy Materials, Vol. 10, Issue 8
Deep learning for computational chemistry
journal, March 2017
- Goh, Garrett B.; Hodas, Nathan O.; Vishnu, Abhinav
- Journal of Computational Chemistry, Vol. 38, Issue 16
Statistical Raman spectroscopy characterization of carbon additive in low‐C composites: Toward industrial quality control
journal, May 2019
- Pelegov, Dmitry V.; Koshkina, Anastasia A.; Slautin, Boris N.
- Journal of Raman Spectroscopy
Nanomaterials Discovery and Design through Machine Learning
journal, January 2019
- Wang, Ming; Wang, Ting; Cai, Pingqiang
- Small Methods, Vol. 3, Issue 5
Machine Learning for Glass Modeling
book, January 2019
- Tandia, Adama; Onbasli, Mehmet C.; Mauro, John C.
- Springer Handbook of Glass
A New High-Efficiency Experimental Design for Optimizing Various Flow Velocities Testing in Extremely Aggressive Formation Water
journal, June 2019
- Zhao, Yang; Cao, Shu-Yun; Zhang, Tao
- Acta Metallurgica Sinica (English Letters), Vol. 32, Issue 8
Machine learning phases of matter
journal, February 2017
- Carrasquilla, Juan; Melko, Roger G.
- Nature Physics, Vol. 13, Issue 5
A general-purpose machine learning framework for predicting properties of inorganic materials
journal, August 2016
- Ward, Logan; Agrawal, Ankit; Choudhary, Alok
- npj Computational Materials, Vol. 2, Issue 1
Ultrafast current imaging by Bayesian inversion
journal, February 2018
- Somnath, S.; Law, K. J. H.; Morozovska, A. N.
- Nature Communications, Vol. 9, Issue 1
Revealing ferroelectric switching character using deep recurrent neural networks
journal, October 2019
- Agar, Joshua C.; Naul, Brett; Pandya, Shishir
- Nature Communications, Vol. 10, Issue 1
Understanding and designing magnetoelectric heterostructures guided by computation: progresses, remaining questions, and perspectives
journal, May 2017
- Hu, Jia-Mian; Duan, Chun-Gang; Nan, Ce-Wen
- npj Computational Materials, Vol. 3, Issue 1
Learning surface molecular structures via machine vision
journal, August 2017
- Ziatdinov, Maxim; Maksov, Artem; Kalinin, Sergei V.
- npj Computational Materials, Vol. 3, Issue 1
Completing the picture through correlative characterization
journal, June 2019
- Burnett, T. L.; Withers, P. J.
- Nature Materials, Vol. 18, Issue 10
Machine learning for molecular and materials science
journal, July 2018
- Butler, Keith T.; Davies, Daniel W.; Cartwright, Hugh
- Nature, Vol. 559, Issue 7715
Theory of Single-Impact Atomic Force Spectroscopy in liquids with material contrast
journal, May 2018
- López-Guerra, Enrique A.; Banfi, Francesco; Solares, Santiago D.
- Scientific Reports, Vol. 8, Issue 1
An open experimental database for exploring inorganic materials
journal, April 2018
- Zakutayev, Andriy; Wunder, Nick; Schwarting, Marcus
- Scientific Data, Vol. 5, Issue 1
Adaptive Strategies for Materials Design using Uncertainties
journal, January 2016
- Balachandran, Prasanna V.; Xue, Dezhen; Theiler, James
- Scientific Reports, Vol. 6, Issue 1
Big Data Analytics for Scanning Transmission Electron Microscopy Ptychography
journal, May 2016
- Jesse, S.; Chi, M.; Belianinov, A.
- Scientific Reports, Vol. 6, Issue 1
Design of multifunctional supercapacitor electrodes using an informatics approach
journal, January 2019
- Patel, Anish G.; Johnson, Luke; Arroyave, Raymundo
- Molecular Systems Design & Engineering, Vol. 4, Issue 3
An artificial intelligence atomic force microscope enabled by machine learning
journal, January 2018
- Huang, Boyuan; Li, Zhenghao; Li, Jiangyu
- Nanoscale, Vol. 10, Issue 45
A penalized autologistic regression with application for modeling the microstructure of dual-phase high-strength steel
journal, June 2019
- Aminisharifabad, Mohammad; Yang, Qingyu; Wu, Xin
- Journal of Quality Technology
Probing electromechanical behaviors by datacube piezoresponse force microscopy in ambient and aqueous environments
journal, March 2019
- Cui, Anyang; Wolf, Peter De; Ye, Yan
- Nanotechnology, Vol. 30, Issue 23
Surface-screening mechanisms in ferroelectric thin films and their effect on polarization dynamics and domain structures
journal, January 2018
- Kalinin, Sergei V.; Kim, Yunseok; Fong, Dillon D.
- Reports on Progress in Physics, Vol. 81, Issue 3
Layer dependence of graphene-diamene phase transition in epitaxial and exfoliated few-layer graphene using machine learning
journal, June 2019
- Cellini, Filippo; Lavini, Francesco; Berger, Claire
- 2D Materials, Vol. 6, Issue 3
Mapping intrinsic electromechanical responses at the nanoscale via sequential excitation scanning probe microscopy empowered by deep data
journal, September 2018
- Huang, Boyuan; Esfahani, Ehsan Nasr; Li, Jiangyu
- National Science Review, Vol. 6, Issue 1
Matrix product operators for sequence-to-sequence learning
journal, October 2018
- Guo, Chu; Jie, Zhanming; Lu, Wei
- Physical Review E, Vol. 98, Issue 4
Machine Learning Detection of Bell Nonlocality in Quantum Many-Body Systems
journal, June 2018
- Deng, Dong-Ling
- Physical Review Letters, Vol. 120, Issue 24
Decoding crystallography from high-resolution electron imaging and diffraction datasets with deep learning
journal, October 2019
- Aguiar, J. A.; Gong, M. L.; Unocic, R. R.
- Science Advances, Vol. 5, Issue 10
Automated structure discovery in atomic force microscopy
journal, February 2020
- Alldritt, Benjamin; Hapala, Prokop; Oinonen, Niko
- Science Advances, Vol. 6, Issue 9
Accurate lattice parameters from 2D-periodic images for subsequent Bravais lattice type assignments
journal, March 2018
- Moeck, P.; DeStefano, P.
- Advanced Structural and Chemical Imaging, Vol. 4, Issue 1
Automating material image analysis for material discovery
journal, April 2019
- Park, Chiwoo; Ding, Yu
- MRS Communications, Vol. 9, Issue 02
Materials science in the artificial intelligence age: high-throughput library generation, machine learning, and a pathway from correlations to the underpinning physics
journal, July 2019
- Vasudevan, Rama K.; Choudhary, Kamal; Mehta, Apurva
- MRS Communications, Vol. 9, Issue 3
Towards Generalized Noise-Level Dependent Crystallographic Symmetry Classifications of More or Less Periodic Crystal Patterns
journal, April 2018
- Moeck, Peter
- Symmetry, Vol. 10, Issue 5
Multistability in Bistable Ferroelectric Materials toward Adaptive Applications
journal, July 2016
- Ghosh, Anirban; Koster, Gertjan; Rijnders, Guus
- Advanced Functional Materials, Vol. 26, Issue 31
Phase-Change Superlattice Materials toward Low Power Consumption and High Density Data Storage: Microscopic Picture, Working Principles, and Optimization
journal, August 2018
- Li, Xian-Bin; Chen, Nian-Ke; Wang, Xue-Peng
- Advanced Functional Materials, Vol. 28, Issue 44
Deep Learning to Speed up the Development of Structure–Property Relations For Hexagonal Boron Nitride and Graphene
journal, April 2019
- Hundi, Prabhas; Shahsavari, Rouzbeh
- Small, Vol. 15, Issue 19
3D Morphological Analysis and Synthesis of Industrial Materials
Surfaces
journal, June 2019
- Glazoff, Michael V.
- Integrating Materials and Manufacturing Innovation, Vol. 8, Issue 4
Intelligent metasurface imager and recognizer
journal, October 2019
- Li, Lianlin; Shuang, Ya; Ma, Qian
- Light: Science & Applications, Vol. 8, Issue 1
Quantification of flexoelectricity in PbTiO3/SrTiO3 superlattice polar vortices using machine learning and phase-field modeling
journal, November 2017
- Li, Q.; Nelson, C. T.; Hsu, S. -L.
- Nature Communications, Vol. 8, Issue 1
New frontiers for the materials genome initiative
journal, April 2019
- de Pablo, Juan J.; Jackson, Nicholas E.; Webb, Michael A.
- npj Computational Materials, Vol. 5, Issue 1
Designing perturbative metamaterials from discrete models
journal, January 2018
- Matlack, Kathryn H.; Serra-Garcia, Marc; Palermo, Antonio
- Nature Materials, Vol. 17, Issue 4
Avoiding common pitfalls in machine learning omic data science
journal, November 2018
- Teschendorff, Andrew E.
- Nature Materials, Vol. 18, Issue 5
Classifying optical microscope images of exfoliated graphene flakes by data-driven machine learning
journal, January 2019
- Masubuchi, Satoru; Machida, Tomoki
- npj 2D Materials and Applications, Vol. 3, Issue 1
Polar projections for big data analysis in applied superconductivity
journal, July 2018
- Talantsev, E. F.; Mataira, R. C.
- AIP Advances, Vol. 8, Issue 7
Extracting many-particle entanglement entropy from observables using supervised machine learning
journal, December 2018
- Berkovits, Richard
- Physical Review B, Vol. 98, Issue 24
Designing nanophotonic structures using conditional deep convolutional generative adversarial networks
journal, June 2019
- So, Sunae; Rho, Junsuk
- Nanophotonics, Vol. 8, Issue 7
Cyber–Physiochemical Interfaces
journal, January 2020
- Wang, Ting; Wang, Ming; Yang, Le
- Advanced Materials, Vol. 32, Issue 8
Machine learning for heterogeneous catalyst design and discovery
journal, May 2018
- Goldsmith, Bryan R.; Esterhuizen, Jacques; Liu, Jin-Xun
- AIChE Journal, Vol. 64, Issue 7
Frontiers in strain-engineered multifunctional ferroic materials
journal, August 2016
- Agar, Joshua C.; Pandya, Shishir; Xu, Ruijuan
- MRS Communications, Vol. 6, Issue 3
Recent advances and applications of machine learning in solid-state materials science
journal, August 2019
- Schmidt, Jonathan; Marques, Mário R. G.; Botti, Silvana
- npj Computational Materials, Vol. 5, Issue 1
A General-Purpose Machine Learning Framework for Predicting Properties of Inorganic Materials
text, January 2016
- Ward, Logan; Agrawal, Ankit; Choudhary, Alok
- arXiv
Machine Learning Phases of Strongly Correlated Fermions
text, January 2016
- Ch'ng, Kelvin; Carrasquilla, Juan; Melko, Roger G.
- arXiv
Machine Learning Topological States
text, January 2016
- Deng, Dong-Ling; Li, Xiaopeng; Sarma, S. Das
- arXiv
Deep Learning for Computational Chemistry
preprint, January 2017
- Goh, Garrett B.; Hodas, Nathan O.; Vishnu, Abhinav
- arXiv
Matrix Product Operators for Sequence to Sequence Learning
text, January 2018
- Guo, Chu; Jie, Zhanming; Lu, Wei
- arXiv
Artificial Intelligent Atomic Force Microscope Enabled by Machine Learning
text, January 2018
- Huang, Boyuan; Li, Zhenghao; Li, Jiangyu
- arXiv
Mapping Intrinsic Electromechanical Responses at the Nanoscale via Sequential Excitation Scanning Probe Microscopy Empowered by Deep Data
text, January 2018
- Huang, Boyuan; Esfahani, Ehsan Nasr; Li, Jiangyu
- arXiv
Extracting many-particle entanglement entropy from observables using supervised machine learning
text, January 2018
- Berkovits, Richard
- arXiv
Layer dependence of graphene-diamene phase transition in epitaxial and exfoliated few-layer graphene using machine learning
preprint, January 2019
- Cellini, Filippo; Lavini, Francesco; Berger, Claire
- arXiv
Intelligent Metasurface Imager and Recognizer
preprint, January 2019
- Li, Lianlin; Shuang, Ya; Ma, Qian
- arXiv