Machine learning in materials design and discovery: Examples from the present and suggestions for the future
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1488630
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Name: Physical Review Materials Journal Volume: 2 Journal Issue: 12; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Gubernatis, J. E., and Lookman, T. Machine learning in materials design and discovery: Examples from the present and suggestions for the future. United States: N. p., 2018.
Web. doi:10.1103/PhysRevMaterials.2.120301.
Gubernatis, J. E., & Lookman, T. Machine learning in materials design and discovery: Examples from the present and suggestions for the future. United States. https://doi.org/10.1103/PhysRevMaterials.2.120301
Gubernatis, J. E., and Lookman, T. Thu .
"Machine learning in materials design and discovery: Examples from the present and suggestions for the future". United States. https://doi.org/10.1103/PhysRevMaterials.2.120301.
@article{osti_1488630,
title = {Machine learning in materials design and discovery: Examples from the present and suggestions for the future},
author = {Gubernatis, J. E. and Lookman, T.},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.2.120301},
journal = {Physical Review Materials},
number = 12,
volume = 2,
place = {United States},
year = {Thu Dec 20 00:00:00 EST 2018},
month = {Thu Dec 20 00:00:00 EST 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevMaterials.2.120301
https://doi.org/10.1103/PhysRevMaterials.2.120301
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 87 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Combinatorial solid-state chemistry of inorganic materials
journal, July 2004
- Koinuma, Hideomi; Takeuchi, Ichiro
- Nature Materials, Vol. 3, Issue 7
Predictions of new perovskite compounds by combining machine learning and density functional theory
journal, April 2018
- Balachandran, Prasanna V.; Emery, Antoine A.; Gubernatis, James E.
- Physical Review Materials, Vol. 2, Issue 4
Hypervolume-based multiobjective optimization: Theoretical foundations and practical implications
journal, March 2012
- Auger, Anne; Bader, Johannes; Brockhoff, Dimo
- Theoretical Computer Science, Vol. 425
Quantum-Defect Electronegativity Scale for Nontransition Elements
journal, October 1974
- John, Judith; Bloch, Aaron N.
- Physical Review Letters, Vol. 33, Issue 18
Efficient search of compositional space for hybrid organic–inorganic perovskites via Bayesian optimization
journal, September 2018
- Herbol, Henry C.; Hu, Weici; Frazier, Peter
- npj Computational Materials, Vol. 4, Issue 1
High-Dimensional Materials and Process Optimization Using Data-Driven Experimental Design with Well-Calibrated Uncertainty Estimates
journal, July 2017
- Ling, Julia; Hutchinson, Maxwell; Antono, Erin
- Integrating Materials and Manufacturing Innovation, Vol. 6, Issue 3
New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships
journal, April 2016
- Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping
- Journal of Materials Research, Vol. 31, Issue 8
Multi-objective Optimization for Materials Discovery via Adaptive Design
journal, February 2018
- Gopakumar, Abhijith M.; Balachandran, Prasanna V.; Xue, Dezhen
- Scientific Reports, Vol. 8, Issue 1
Accelerated Discovery of Large Electrostrains in BaTiO 3 -Based Piezoelectrics Using Active Learning
journal, January 2018
- Yuan, Ruihao; Liu, Zhen; Balachandran, Prasanna V.
- Advanced Materials, Vol. 30, Issue 7
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976
- Shannon, R. D.
- Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767
Bayesian Analysis of Hierarchical Multifidelity Codes
journal, January 2013
- Le Gratiet, Loic
- SIAM/ASA Journal on Uncertainty Quantification, Vol. 1, Issue 1
The Value of Information in Spatial Decision Making
journal, December 2009
- Bhattacharjya, Debarun; Eidsvik, Jo; Mukerji, Tapan
- Mathematical Geosciences, Vol. 42, Issue 2
Optimal Experimental Design for Gene Regulatory Networks in the Presence of Uncertainty
journal, July 2015
- Dehghannasiri, Roozbeh; Dougherty, Edward R.
- IEEE/ACM Transactions on Computational Biology and Bioinformatics, Vol. 12, Issue 4
Systematization of the stable crystal structure of all -type binary compounds: A pseudopotential orbital-radii approach
journal, December 1980
- Zunger, Alex
- Physical Review B, Vol. 22, Issue 12
On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets
journal, September 2014
- Kusne, Aaron Gilad; Gao, Tieren; Mehta, Apurva
- Scientific Reports, Vol. 4, Issue 1
Phenomenological and microscopic theories of structural stability
journal, December 1985
- Pettifor, D. G.
- Journal of the Less Common Metals, Vol. 114, Issue 1
Data Mined Ionic Substitutions for the Discovery of New Compounds
journal, January 2011
- Hautier, Geoffroy; Fischer, Chris; Ehrlacher, Virginie
- Inorganic Chemistry, Vol. 50, Issue 2
A New Method of Locating the Maximum Point of an Arbitrary Multipeak Curve in the Presence of Noise
journal, March 1964
- Kushner, H. J.
- Journal of Basic Engineering, Vol. 86, Issue 1
An informatics approach to transformation temperatures of NiTi-based shape memory alloys
journal, February 2017
- Xue, Dezhen; Xue, Deqing; Yuan, Ruihao
- Acta Materialia, Vol. 125
A Review of Modern Computational Algorithms for Bayesian Optimal Design: A Review of Modern Algorithms for Bayesian Design
journal, June 2015
- Ryan, Elizabeth G.; Drovandi, Christopher C.; McGree, James M.
- International Statistical Review, Vol. 84, Issue 1
Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization
journal, November 2015
- Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki
- Physical Review Letters, Vol. 115, Issue 20
Recent Developments in the Methods and Applications of the Bond Valence Model
journal, December 2009
- Brown, Ian David
- Chemical Reviews, Vol. 109, Issue 12
Statistical Improvement Criteria for Use in Multiobjective Design Optimization
journal, April 2006
- Keane, A. J.
- AIAA Journal, Vol. 44, Issue 4
On a Measure of the Information Provided by an Experiment
journal, December 1956
- Lindley, D. V.
- The Annals of Mathematical Statistics, Vol. 27, Issue 4
Combinatorial approaches for high-throughput characterization of mechanical properties
journal, September 2017
- Zhang, Xiaokun; Xiang, Yong
- Journal of Materiomics, Vol. 3, Issue 3
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
Recursive Co-Kriging Model for Design of Computer Experiments with Multiple Levels of Fidelity
journal, January 2014
- Le Gratiet, Loic; Garnier, Josselin
- International Journal for Uncertainty Quantification, Vol. 4, Issue 5
On using the hypervolume indicator to compare Pareto fronts: Applications to multi-criteria optimal experimental design
journal, May 2015
- Cao, Yongtao; Smucker, Byran J.; Robinson, Timothy J.
- Journal of Statistical Planning and Inference, Vol. 160
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
journal, May 2002
- Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn
- Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3
Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration
journal, November 2011
- Gražulis, Saulius; Daškevič, Adriana; Merkys, Andrius
- Nucleic Acids Research, Vol. 40, Issue D1
Acceleration of stable interface structure searching using a kriging approach
journal, March 2016
- Kiyohara, Shin; Oda, Hiromi; Tsuda, Koji
- Japanese Journal of Applied Physics, Vol. 55, Issue 4
Multiobjective optimization of expensive-to-evaluate deterministic computer simulator models
journal, February 2016
- Svenson, Joshua; Santner, Thomas
- Computational Statistics & Data Analysis, Vol. 94
Wave Functions, Density Functionals, and Artificial Intelligence for Materials and Energy Research: Future Prospects and Challenges
journal, November 2017
- Mosquera, Martín A.; Fu, Bo; Kohlstedt, Kevin L.
- ACS Energy Letters, Vol. 3, Issue 1
Data mining-aided materials discovery and optimization
journal, September 2017
- Lu, Wencong; Xiao, Ruijuan; Yang, Jiong
- Journal of Materiomics, Vol. 3, Issue 3
Materials discovery and design using machine learning
journal, September 2017
- Liu, Yue; Zhao, Tianlu; Ju, Wangwei
- Journal of Materiomics, Vol. 3, Issue 3
High-throughput characterization methods for lithium batteries
journal, September 2017
- Lyu, Yingchun; Liu, Yali; Cheng, Tao
- Journal of Materiomics, Vol. 3, Issue 3
Optimal experimental design for materials discovery
journal, March 2017
- Dehghannasiri, Roozbeh; Xue, Dezhen; Balachandran, Prasanna V.
- Computational Materials Science, Vol. 129
Identifying interphase properties in polymer nanocomposites using adaptive optimization
journal, July 2018
- Wang, Yixing; Zhang, Yichi; Zhao, He
- Composites Science and Technology, Vol. 162
Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids
journal, February 2014
- Seko, Atsuto; Maekawa, Tomoya; Tsuda, Koji
- Physical Review B, Vol. 89, Issue 5
Optimisation of GaN LEDs and the reduction of efficiency droop using active machine learning
journal, April 2016
- Rouet-Leduc, Bertrand; Barros, Kipton; Lookman, Turab
- Scientific Reports, Vol. 6, Issue 1
Prediction of the crystal structures of perovskites using the software program SPuDS
journal, November 2001
- Lufaso, Michael W.; Woodward, Patrick M.
- Acta Crystallographica Section B Structural Science, Vol. 57, Issue 6
Extracting Grain Orientations from EBSD Patterns of Polycrystalline Materials Using Convolutional Neural Networks
journal, October 2018
- Jha, Dipendra; Singh, Saransh; Al-Bahrani, Reda
- Microscopy and Microanalysis, Vol. 24, Issue 5
Adapting the Hypervolume Quality Indicator to Quantify Trade-offs and Search Efficiency for Multiple Criteria Decision Making Using Pareto Fronts
journal, September 2012
- Lu, Lu; Anderson-Cook, Christine M.
- Quality and Reliability Engineering International, Vol. 29, Issue 8
Inferring low-dimensional microstructure representations using convolutional neural networks
journal, November 2017
- Lubbers, Nicholas; Lookman, Turab; Barros, Kipton
- Physical Review E, Vol. 96, Issue 5
Quantum-defect theory of heats of formation and structural transition energies of liquid and solid simple metal alloys and compounds
journal, March 1978
- Chelikowsky, J. R.; Phillips, J. C.
- Physical Review B, Vol. 17, Issue 6
Accelerated search for materials with targeted properties by adaptive design
journal, April 2016
- Xue, Dezhen; Balachandran, Prasanna V.; Hogden, John
- Nature Communications, Vol. 7, Issue 1
The Existence of A Priori Distinctions Between Learning Algorithms
journal, October 1996
- Wolpert, David H.
- Neural Computation, Vol. 8, Issue 7
Quantifying the Objective Cost of Uncertainty in Complex Dynamical Systems
journal, May 2013
- Yoon, Byung-Jun; Qian, Xiaoning; Dougherty, Edward R.
- IEEE Transactions on Signal Processing, Vol. 61, Issue 9
On the crystal chemistry of normal valence compounds
journal, December 1959
- Mooser, E.; Pearson, W. B.
- Acta Crystallographica, Vol. 12, Issue 12
A Knowledge-Gradient Policy for Sequential Information Collection
journal, January 2008
- Frazier, Peter I.; Powell, Warren B.; Dayanik, Savas
- SIAM Journal on Control and Optimization, Vol. 47, Issue 5
The Lack of A Priori Distinctions Between Learning Algorithms
journal, October 1996
- Wolpert, David H.
- Neural Computation, Vol. 8, Issue 7
Selecting the selector: Comparison of update rules for discrete global optimization: THEILER AND ZIMMER
journal, May 2017
- Theiler, James; Zimmer, Beate G.
- Statistical Analysis and Data Mining: The ASA Data Science Journal, Vol. 10, Issue 4
Classification of AB O 3 perovskite solids: a machine learning study
journal, September 2015
- Pilania, G.; Balachandran, P. V.; Gubernatis, J. E.
- Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 71, Issue 5
Why Does Deep and Cheap Learning Work So Well?
journal, July 2017
- Lin, Henry W.; Tegmark, Max; Rolnick, David
- Journal of Statistical Physics, Vol. 168, Issue 6
Multi-fidelity machine learning models for accurate bandgap predictions of solids
journal, March 2017
- Pilania, G.; Gubernatis, J. E.; Lookman, T.
- Computational Materials Science, Vol. 129
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
The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining
journal, September 2016
- Glawe, Henning; Sanna, Antonio; Gross, E. K. U.
- New Journal of Physics, Vol. 18, Issue 9
Data-driven atomic environment prediction for binaries using the Mendeleev number
journal, March 2004
- Villars, P.; Cenzual, K.; Daams, J.
- Journal of Alloys and Compounds, Vol. 367, Issue 1-2
Structure classification and melting temperature prediction in octet AB solids via machine learning
journal, June 2015
- Pilania, G.; Gubernatis, J. E.; Lookman, T.
- Physical Review B, Vol. 91, Issue 21
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013
- Saal, James E.; Kirklin, Scott; Aykol, Muratahan
- JOM, Vol. 65, Issue 11
Efficient Global Optimization of Expensive Black-Box Functions
journal, January 1998
- Jones, Donald R.; Schonlau, Matthias; Welch, William J.
- Journal of Global Optimization, Vol. 13, Issue 4, p. 455-492
Multifunctional structural design of graphene thermoelectrics by Bayesian optimization
journal, June 2018
- Yamawaki, Masaki; Ohnishi, Masato; Ju, Shenghong
- Science Advances, Vol. 4, Issue 6
No free lunch theorems for optimization
journal, April 1997
- Wolpert, D. H.; Macready, W. G.
- IEEE Transactions on Evolutionary Computation, Vol. 1, Issue 1
Machine Learning Strategy for Accelerated Design of Polymer Dielectrics
journal, February 2016
- Mannodi-Kanakkithodi, Arun; Pilania, Ghanshyam; Huan, Tran Doan
- Scientific Reports, Vol. 6, Issue 1
Tensor Decompositions and Applications
journal, August 2009
- Kolda, Tamara G.; Bader, Brett W.
- SIAM Review, Vol. 51, Issue 3
Global Optimization of Stochastic Black-Box Systems via Sequential Kriging Meta-Models
journal, March 2006
- Huang, D.; Allen, T. T.; Notz, W. I.
- Journal of Global Optimization, Vol. 34, Issue 3
Adaptive Strategies for Materials Design using Uncertainties
journal, January 2016
- Balachandran, Prasanna V.; Xue, Dezhen; Theiler, James
- Scientific Reports, Vol. 6, Issue 1
Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods
journal, August 2017
- Legrain, Fleur; Carrete, Jesús; van Roekeghem, Ambroise
- The Journal of Physical Chemistry B, Vol. 122, Issue 2
Multi-objective optimization techniques to design the Pareto front of organic dielectric polymers
journal, December 2016
- Mannodi-Kanakkithodi, Arun; Pilania, Ghanshyam; Ramprasad, Rampi
- Computational Materials Science, Vol. 125
Machine learning for molecular and materials science
journal, July 2018
- Butler, Keith T.; Davies, Daniel W.; Cartwright, Hugh
- Nature, Vol. 559, Issue 7715
The thermodynamic scale of inorganic crystalline metastability
journal, November 2016
- Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping
- Science Advances, Vol. 2, Issue 11
Bayesian Experimental Design: A Review
journal, August 1995
- Chaloner, Kathryn; Verdinelli, Isabella
- Statistical Science, Vol. 10, Issue 3
Predicting the output from a complex computer code when fast approximations are available
journal, March 2000
- Kennedy, M.
- Biometrika, Vol. 87, Issue 1
Optimal Learning in Experimental Design Using the Knowledge Gradient Policy with Application to Characterizing Nanoemulsion Stability
journal, January 2015
- Chen, Si; Reyes, Kristofer-Roy G.; Gupta, Maneesh K.
- SIAM/ASA Journal on Uncertainty Quantification, Vol. 3, Issue 1