Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments
Abstract
With more than a hundred elements in the periodic table, a large number of potential new materials exist to address the technological and societal challenges we face today; however, without some guidance, searching through this vast combinatorial space is frustratingly slow and expensive, especially for materials strongly influenced by processing. We train a machine learning (ML) model on previously reported observations, parameters from physiochemical theories, and make it synthesis method–dependent to guide high-throughput (HiTp) experiments to find a new system of metallic glasses in the Co-V-Zr ternary. Experimental observations are in good agreement with the predictions of the model, but there are quantitative discrepancies in the precise compositions predicted. We use these discrepancies to retrain the ML model. The refined model has significantly improved accuracy not only for the Co-V-Zr system but also across all other available validation data. We then use the refined model to guide the discovery of metallic glasses in two additional previously unreported ternaries. Although our approach of iterative use of ML and HiTp experiments has guided us to rapid discovery of three new glass-forming systems, it has also provided us with a quantitatively accurate, synthesis method–sensitive predictor for metallic glasses that improves performance with usemore »
- Authors:
-
- SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL)
- Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering; Univ. of Chicago, IL (United States). Computational Institute
- Univ. of South Carolina, Columbia, SC (United States). College of Engineering and Computing
- Univ. of New South Wales, Sydney, NSW (Australia). School of Materials Science and Engineering
- National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Materials for Energy and Sustainable Development Group
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); US Department of Commerce
- OSTI Identifier:
- 1421387
- Grant/Contract Number:
- AC02-76SF00515; FWP-100250; 70NANB14H012; 1250052; ACI-1548562
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Science Advances
- Additional Journal Information:
- Journal Volume: 4; Journal Issue: 4; Journal ID: ISSN 2375-2548
- Publisher:
- AAAS
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Ren, Fang, Ward, Logan, Williams, Travis, Laws, Kevin J., Wolverton, Christopher, Hattrick-Simpers, Jason, and Mehta, Apurva. Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments. United States: N. p., 2018.
Web. doi:10.1126/sciadv.aaq1566.
Ren, Fang, Ward, Logan, Williams, Travis, Laws, Kevin J., Wolverton, Christopher, Hattrick-Simpers, Jason, & Mehta, Apurva. Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments. United States. https://doi.org/10.1126/sciadv.aaq1566
Ren, Fang, Ward, Logan, Williams, Travis, Laws, Kevin J., Wolverton, Christopher, Hattrick-Simpers, Jason, and Mehta, Apurva. Sun .
"Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments". United States. https://doi.org/10.1126/sciadv.aaq1566. https://www.osti.gov/servlets/purl/1421387.
@article{osti_1421387,
title = {Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments},
author = {Ren, Fang and Ward, Logan and Williams, Travis and Laws, Kevin J. and Wolverton, Christopher and Hattrick-Simpers, Jason and Mehta, Apurva},
abstractNote = {With more than a hundred elements in the periodic table, a large number of potential new materials exist to address the technological and societal challenges we face today; however, without some guidance, searching through this vast combinatorial space is frustratingly slow and expensive, especially for materials strongly influenced by processing. We train a machine learning (ML) model on previously reported observations, parameters from physiochemical theories, and make it synthesis method–dependent to guide high-throughput (HiTp) experiments to find a new system of metallic glasses in the Co-V-Zr ternary. Experimental observations are in good agreement with the predictions of the model, but there are quantitative discrepancies in the precise compositions predicted. We use these discrepancies to retrain the ML model. The refined model has significantly improved accuracy not only for the Co-V-Zr system but also across all other available validation data. We then use the refined model to guide the discovery of metallic glasses in two additional previously unreported ternaries. Although our approach of iterative use of ML and HiTp experiments has guided us to rapid discovery of three new glass-forming systems, it has also provided us with a quantitatively accurate, synthesis method–sensitive predictor for metallic glasses that improves performance with use and thus promises to greatly accelerate discovery of many new metallic glasses. We believe that this discovery paradigm is applicable to a wider range of materials and should prove equally powerful for other materials and properties that are synthesis path–dependent and that current physiochemical theories find challenging to predict.},
doi = {10.1126/sciadv.aaq1566},
journal = {Science Advances},
number = 4,
volume = 4,
place = {United States},
year = {Sun Apr 01 00:00:00 EDT 2018},
month = {Sun Apr 01 00:00:00 EDT 2018}
}
Works referenced in this record:
Zero‐magnetostriction and low field magnetic properties of Co‐TM‐Zr amorphous alloys (TM = V, Cr, Mo or W)
journal, March 1981
- Nose, M.; Kanehira, J.; Ohnuma, S.
- Journal of Applied Physics, Vol. 52, Issue 3
Thermodynamic prediction of bulk metallic glass forming alloys in ternary Zr–Cu–X (X=Ag, Al, Ti, Ga) systems
journal, October 2011
- Vincent, S.; Peshwe, D. R.; Murty, B. S.
- Journal of Non-Crystalline Solids, Vol. 357, Issue 19-20
Combinatorial development of bulk metallic glasses
journal, April 2014
- Ding, Shiyan; Liu, Yanhui; Li, Yanglin
- Nature Materials, Vol. 13, Issue 5
A Semi-Empirical Model for Tilted-Gun Planar Magnetron Sputtering Accounting for Chimney Shadowing
journal, December 2014
- Bunn, J. K.; Metting, C. J.; Hattrick-Simpers, J.
- JOM, Vol. 67, Issue 1
Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases
journal, August 2016
- Perim, Eric; Lee, Dongwoo; Liu, Yanhui
- Nature Communications, Vol. 7, Issue 1
High-throughput discovery and characterization of multicomponent bulk metallic glass alloys
journal, November 2016
- Tsai, Peter; Flores, Katharine M.
- Acta Materialia, Vol. 120
Perspective: Codesign for materials science: An optimal learning approach
journal, April 2016
- Lookman, Turab; Alexander, Francis J.; Bishop, Alan R.
- APL Materials, Vol. 4, Issue 5
Super Plastic Bulk Metallic Glasses at Room Temperature
journal, March 2007
- Liu, Y. H.; Wang, G.; Wang, R. J.
- Science, Vol. 315, Issue 5817
Organic Glasses with Exceptional Thermodynamic and Kinetic Stability
journal, January 2007
- Swallen, S. F.; Kearns, K. L.; Mapes, M. K.
- Science, Vol. 315, Issue 5810
Ultrastable glasses from in silico vapour deposition
journal, January 2013
- Singh, Sadanand; Ediger, M. D.; de Pablo, Juan J.
- Nature Materials, Vol. 12, Issue 2
Reply to ‘‘Comment on ‘Crystallization characteristics of late transition metal‐Zr glasses around the composition M 9 0 Zr 1 0 ’ ’’ [J. Appl. Phys. 5 9 , 2364 (1986)]
journal, December 1986
- Altounian, Z.; Batalla, E.; Strom‐Olsen, J. O.
- Journal of Applied Physics, Vol. 60, Issue 12
Precipitation of amorphous SiO2 particles and their properties
journal, March 2011
- Musić, S.; Filipović-Vinceković, N.; Sekovanić, L.
- Brazilian Journal of Chemical Engineering, Vol. 28, Issue 1
Applications of high throughput (combinatorial) methodologies to electronic, magnetic, optical, and energy-related materials
journal, June 2013
- Green, Martin L.; Takeuchi, Ichiro; Hattrick-Simpers, Jason R.
- Journal of Applied Physics, Vol. 113, Issue 23
miRNALoc: predicting miRNA subcellular localizations based on principal component scores of physico-chemical properties and pseudo compositions of di-nucleotides
journal, September 2020
- Meher, Prabina Kumar; Satpathy, Subhrajit; Rao, Atmakuri Ramakrishna
- Scientific Reports, Vol. 10, Issue 1
Prediction of high-entropy stabilized solid-solution in multi-component alloys
journal, February 2012
- Yang, X.; Zhang, Y.
- Materials Chemistry and Physics, Vol. 132, Issue 2-3
Substrate’s surface electrons disrupt molecular self-assembly
journal, November 2017
- Wolverton, Mark
- Scilight, Vol. 2017, Issue 20
Python-Ternary: Ternary Plots In Python
software, December 2015
- Harper, Marc; Weinstein, Bryan; Simon, Cory
- Zenodo
The random subspace method for constructing decision forests
journal, January 1998
- Tin Kam Ho,
- IEEE Transactions on Pattern Analysis and Machine Intelligence, Vol. 20, Issue 8
Receiver Operating Characteristic Curves and Their Use in Radiology
journal, October 2003
- Obuchowski, Nancy A.
- Radiology, Vol. 229, Issue 1
A predictive structural model for bulk metallic glasses
journal, September 2015
- Laws, K. J.; Miracle, D. B.; Ferry, M.
- Nature Communications, Vol. 6, Issue 1
Data-Driven Review of Thermoelectric Materials: Performance and Resource Considerations
journal, May 2013
- Gaultois, Michael W.; Sparks, Taylor D.; Borg, Christopher K. H.
- Chemistry of Materials, Vol. 25, Issue 15
On the origin of multi-component bulk metallic glasses: Atomic size mismatches and de-mixing
journal, August 2015
- Zhang, Kai; Dice, Bradley; Liu, Yanhui
- The Journal of Chemical Physics, Vol. 143, Issue 5
A combinatorial thin film sputtering approach for synthesizing and characterizing ternary ZrCuAl metallic glasses
journal, September 2007
- Deng, Y. P.; Guan, Y. F.; Fowlkes, J. D.
- Intermetallics, Vol. 15, Issue 9
Bulk metallic glasses
journal, June 2004
- Wang, W. H.; Dong, C.; Shek, C. H.
- Materials Science and Engineering: R: Reports, Vol. 44, Issue 2-3
Aerosols droplets controlled by catching the right waves
journal, November 2017
- Wolverton, Mark
- Scilight, Vol. 2017, Issue 21
Thermal stability and electronic properties of amorphous Zr-Co and Zr-Ni alloys
journal, April 1979
- Buschow, K. H. J.; Beekmans, N. M.
- Physical Review B, Vol. 19, Issue 8
Technique for high axial shielding factor performance of large-scale, thin, open-ended, cylindrical Metglas magnetic shields
journal, July 2011
- Malkowski, S.; Adhikari, R.; Hona, B.
- Review of Scientific Instruments, Vol. 82, Issue 7
A damage-tolerant glass
journal, January 2011
- Demetriou, Marios D.; Launey, Maximilien E.; Garrett, Glenn
- Nature Materials, Vol. 10, Issue 2
Magnetic properties, phase evolution, and microstructure of the Co–Zr–V ribbons
journal, November 2013
- Hou, Zhipeng; Su, Feng; Xu, Shifeng
- Journal of Magnetism and Magnetic Materials, Vol. 346
Bulk metallic glasses
journal, August 2001
- Schneider, Susanne
- Journal of Physics: Condensed Matter, Vol. 13, Issue 34
Corrosion behaviour of metallic glasses
journal, September 1981
- Waseda, Y.; Aust, K. T.
- Journal of Materials Science, Vol. 16, Issue 9
Sputtering of amorphous Co‐Zr and Co‐Hf films with soft magnetic properties
journal, April 1982
- Shimada, Yutaka; Kojima, Hiroshi
- Journal of Applied Physics, Vol. 53, Issue 4
On-the-Fly Data Assessment for High-Throughput X-ray Diffraction Measurements
journal, May 2017
- Ren, Fang; Pandolfi, Ronald; Van Campen, Douglas
- ACS Combinatorial Science, Vol. 19, Issue 6
Machine-learning-assisted materials discovery using failed experiments
journal, May 2016
- Raccuglia, Paul; Elbert, Katherine C.; Adler, Philip D. F.
- Nature, Vol. 533, Issue 7601
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
High Strength Bulk Amorphous Alloys with Low Critical Cooling Rates (<I>Overview</I>)
journal, January 1995
- Inoue, Akihisa
- Materials Transactions, JIM, Vol. 36, Issue 7
Under what conditions can a glass be formed?
journal, September 1969
- Turnbull, David
- Contemporary Physics, Vol. 10, Issue 5
The WEKA data mining software: an update
journal, November 2009
- Hall, Mark; Frank, Eibe; Holmes, Geoffrey
- ACM SIGKDD Explorations Newsletter, Vol. 11, Issue 1
Combinatorial screening for new materials in unconstrained composition space with machine learning
journal, March 2014
- Meredig, B.; Agrawal, A.; Kirklin, S.
- Physical Review B, Vol. 89, Issue 9
Technique for high axial shielding factor performance of large-scale, thin, open-ended, cylindrical Metglas magnetic shields
text, January 2011
- Malkowski, S.; Adhikari, R.; Hona, B.
- arXiv
A General-Purpose Machine Learning Framework for Predicting Properties of Inorganic Materials
text, January 2016
- Ward, Logan; Agrawal, Ankit; Choudhary, Alok
- arXiv
Thermodynamic prediction of bulk metallic glass forming alloys in ternary Zr–Cu–X (X=Ag, Al, Ti, Ga) systems
journal, October 2011
- Vincent, S.; Peshwe, D. R.; Murty, B. S.
- Journal of Non-Crystalline Solids, Vol. 357, Issue 19-20
Technique for high axial shielding factor performance of large-scale, thin, open-ended, cylindrical Metglas magnetic shields
journal, July 2011
- Malkowski, S.; Adhikari, R.; Hona, B.
- Review of Scientific Instruments, Vol. 82, Issue 7
Organic Glasses with Exceptional Thermodynamic and Kinetic Stability
journal, January 2007
- Swallen, S. F.; Kearns, K. L.; Mapes, M. K.
- Science, Vol. 315, Issue 5810
Super Plastic Bulk Metallic Glasses at Room Temperature
journal, March 2007
- Liu, Y. H.; Wang, G.; Wang, R. J.
- Science, Vol. 315, Issue 5817
Receiver Operating Characteristic Curves and Their Use in Radiology
journal, October 2003
- Obuchowski, Nancy A.
- Radiology, Vol. 229, Issue 1
Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases
text, January 2016
- Perim, Eric; Lee, Dongwoo; Liu, Yanhui
- arXiv
On-the-fly Data Assessment for High Throughput X-ray Diffraction Measurement
text, January 2017
- Ren, Fang; Pandolfi, Ronald; Van Campen, Douglas
- arXiv
Works referencing / citing this record:
Progress toward autonomous experimental systems for alloy development
journal, April 2019
- Boyce, Brad L.; Uchic, Michael D.
- MRS Bulletin, Vol. 44, Issue 4
Machine-learning-assisted thin-film growth: Bayesian optimization in molecular beam epitaxy of SrRuO 3 thin films
journal, October 2019
- Wakabayashi, Yuki K.; Otsuka, Takuma; Krockenberger, Yoshiharu
- APL Materials, Vol. 7, Issue 10
Prediction and optimization of epoxy adhesive strength from a small dataset through active learning
journal, October 2019
- Pruksawan, Sirawit; Lambard, Guillaume; Samitsu, Sadaki
- Science and Technology of Advanced Materials, Vol. 20, Issue 1
Fast and interpretable classification of small X-ray diffraction datasets using data augmentation and deep neural networks
journal, May 2019
- Oviedo, Felipe; Ren, Zekun; Sun, Shijing
- npj Computational Materials, Vol. 5, Issue 1
Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted design
journal, February 2019
- Lookman, Turab; Balachandran, Prasanna V.; Xue, Dezhen
- npj Computational Materials, Vol. 5, Issue 1
Data-centric science for materials innovation
journal, September 2018
- Tanaka, Isao; Rajan, Krishna; Wolverton, Christopher
- MRS Bulletin, Vol. 43, Issue 9
Automated estimation of materials parameter from X-ray absorption and electron energy-loss spectra with similarity measures
journal, March 2019
- Suzuki, Yuta; Hino, Hideitsu; Kotsugi, Masato
- npj Computational Materials, Vol. 5, Issue 1
Structural Characteristic Length in Metallic Glasses
journal, January 2020
- Akçay, F. A.
- Journal of Mechanics, Vol. 36, Issue 2
Machine learning of optical properties of materials – predicting spectra from images and images from spectra
journal, January 2019
- Stein, Helge S.; Guevarra, Dan; Newhouse, Paul F.
- Chemical Science, Vol. 10, Issue 1
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
Data‐Driven Materials Science: Status, Challenges, and Perspectives
journal, November 2019
- Himanen, Lauri; Geurts, Amber; Foster, Adam Stuart
- Advanced Science, Vol. 7, Issue 2
From DFT to machine learning: recent approaches to materials science–a review
journal, May 2019
- Schleder, Gabriel R.; Padilha, Antonio C. M.; Acosta, Carlos Mera
- Journal of Physics: Materials, Vol. 2, Issue 3
Prediction and optimization of epoxy adhesive strength from a small dataset through active learning
text, January 2019
- Pruksawan, Sirawit; Lambard, Guillaume; Samitsu, Sadaki
- Taylor & Francis
A Kriging-Based Approach to Autonomous Experimentation with Applications to X-Ray Scattering
journal, August 2019
- Noack, Marcus M.; Yager, Kevin G.; Fukuto, Masafumi
- Scientific Reports, Vol. 9, Issue 1
Review on Quantum Mechanically Guided Design of Ultra-Strong Metallic Glasses
journal, April 2020
- Evertz, Simon; Schnabel, Volker; Köhler, Mathias
- Frontiers in Materials, Vol. 7
Machine Learning to Instruct Single Crystal Growth by Flux Method
journal, May 2019
- Yao, Tang-Shi; Tang, Cen-Yao; Yang, Meng
- Chinese Physics Letters, Vol. 36, Issue 6
Accelerated Search for BaTiO 3 ‐Based Ceramics with Large Energy Storage at Low Fields Using Machine Learning and Experimental Design
journal, August 2019
- Yuan, Ruihao; Tian, Yuan; Xue, Dezhen
- Advanced Science, Vol. 6, Issue 21
Prediction of new iodine-containing apatites using machine learning and density functional theory
journal, August 2019
- Hartnett, Timothy Q.; Ayyasamy, Mukil V.; Balachandran, Prasanna V.
- MRS Communications, Vol. 9, Issue 3
Recent Advances in Metallic Glass Nanostructures: Synthesis Strategies and Electrocatalytic Applications
journal, December 2018
- Li, Jinyang; Doubek, Gustavo; McMillon-Brown, Lyndsey
- Advanced Materials, Vol. 31, Issue 7
Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
journal, October 2018
- Bartel, Christopher J.; Millican, Samantha L.; Deml, Ann M.
- Nature Communications, Vol. 9, Issue 1
A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules
journal, April 2019
- Cheng, Lixue; Welborn, Matthew; Christensen, Anders S.
- The Journal of Chemical Physics, Vol. 150, Issue 13
Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential
journal, June 2019
- Seko, Atsuto; Togo, Atsushi; Tanaka, Isao
- Physical Review B, Vol. 99, Issue 21
Nanoinformatics, and the big challenges for the science of small things
journal, January 2019
- Barnard, A. S.; Motevalli, B.; Parker, A. J.
- Nanoscale, Vol. 11, Issue 41
Machine learning prediction of elastic properties and glass-forming ability of bulk metallic glasses
journal, April 2019
- Xiong, Jie; Zhang, Tong-Yi; Shi, San-Qiang
- MRS Communications, Vol. 9, Issue 02
Screening billions of candidates for solid lithium-ion conductors: A transfer learning approach for small data
journal, June 2019
- Cubuk, Ekin D.; Sendek, Austin D.; Reed, Evan J.
- The Journal of Chemical Physics, Vol. 150, Issue 21
Unsupervised discovery of solid-state lithium ion conductors
journal, November 2019
- Zhang, Ying; He, Xingfeng; Chen, Zhiqian
- Nature Communications, Vol. 10, Issue 1
Formation criterion for binary metal diboride solid solutions established through combinatorial methods
journal, January 2020
- Wen, Tongqi; Ye, Beilin; Liu, Honghua
- Journal of the American Ceramic Society, Vol. 103, Issue 5
Synchrotron Big Data Science
journal, September 2018
- Wang, Chunpeng; Steiner, Ullrich; Sepe, Alessandro
- Small, Vol. 14, Issue 46
Probabilistic Assessment of Glass Forming Ability Rules for Metallic Glasses Aided by Automated Analysis of Phase Diagrams
journal, January 2019
- Dasgupta, Aparajita; Broderick, Scott R.; Mack, Connor
- Scientific Reports, Vol. 9, Issue 1
A quantitative uncertainty metric controls error in neural network-driven chemical discovery
journal, January 2019
- Janet, Jon Paul; Duan, Chenru; Yang, Tzuhsiung
- Chemical Science, Vol. 10, Issue 34
Data‐Driven Materials Science: Status, Challenges, and Perspectives
journal, September 2019
- Himanen, Lauri; Geurts, Amber; Foster, Adam Stuart
- Advanced Science, Vol. 6, Issue 21
The random subspace method for constructing decision forests
journal, January 1998
- Tin Kam Ho,
- IEEE Transactions on Pattern Analysis and Machine Intelligence, Vol. 20, Issue 8
A deep-learning technique for phase identification in multiphase inorganic compounds using synthetic XRD powder patterns
journal, January 2020
- Lee, Jin-Woong; Park, Woon Bae; Lee, Jin Hee
- Nature Communications, Vol. 11, Issue 1
Experiment Specification, Capture and Laboratory Automation Technology (ESCALATE): a software pipeline for automated chemical experimentation and data management
journal, June 2019
- Pendleton, Ian M.; Cattabriga, Gary; Li, Zhi
- MRS Communications, Vol. 9, Issue 3
Machine learning in a data-limited regime: Augmenting experiments with synthetic data uncovers order in crumpled sheets
journal, April 2019
- Hoffmann, Jordan; Bar-Sinai, Yohai; Lee, Lisa M.
- Science Advances, Vol. 5, Issue 4
Machine learning for data-driven discovery in solid Earth geoscience
journal, March 2019
- Bergen, Karianne J.; Johnson, Paul A.; de Hoop, Maarten V.
- Science, Vol. 363, Issue 6433
Prediction and optimization of epoxy adhesive strength from a small dataset through active learning
text, January 2019
- Pruksawan, Sirawit; Lambard, Guillaume; Samitsu, Sadaki
- Taylor & Francis
Can machine learning identify the next high-temperature superconductor? Examining extrapolation performance for materials discovery
journal, January 2018
- Meredig, Bryce; Antono, Erin; Church, Carena
- Molecular Systems Design & Engineering, Vol. 3, Issue 5
Artificial intelligence for materials discovery
journal, July 2019
- Gomes, Carla P.; Selman, Bart; Gregoire, John M.
- MRS Bulletin, Vol. 44, Issue 7
Accelerating small-angle scattering experiments on anisotropic samples using kernel density estimation
journal, February 2019
- Saito, Kotaro; Yano, Masao; Hino, Hideitsu
- Scientific Reports, Vol. 9, Issue 1
Rapid Discovery of Ferroelectric Photovoltaic Perovskites and Material Descriptors via Machine Learning
journal, May 2019
- Lu, Shuaihua; Zhou, Qionghua; Ma, Liang
- Small Methods, Vol. 3, Issue 11
Model-driven design of bioactive glasses: from molecular dynamics through machine learning
journal, December 2019
- Montazerian, Maziar; Zanotto, Edgar D.; Mauro, John C.
- International Materials Reviews, Vol. 65, Issue 5
Review on Quantum Mechanically Guided Design of Ultra-Strong Metallic Glasses
text, January 2020
- Evertz, Simon; Schnabel, Volker; Köhler, Mathias
- RWTH Aachen University
Enumeration of de novo inorganic complexes for chemical discovery and machine learning
journal, January 2020
- Gugler, Stefan; Janet, Jon Paul; Kulik, Heather J.
- Molecular Systems Design & Engineering, Vol. 5, Issue 1
Functional Applications of Metallic Glasses in Electrocatalysis
journal, April 2019
- Hu, Yuan‐Chao; Sun, Chenxiang; Sun, Chunwen
- ChemCatChem, Vol. 11, Issue 10
Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics
journal, January 2020
- Ren, Zekun; Oviedo, Felipe; Thway, Maung
- npj Computational Materials, Vol. 6, Issue 1
Crystal symmetry determination in electron diffraction using machine learning
journal, January 2020
- Kaufmann, Kevin; Zhu, Chaoyi; Rosengarten, Alexander S.
- Science, Vol. 367, Issue 6477
Computational Platform for Manufacturing Bulk Metallic Glasses Based on GFA Parameters
journal, September 2018
- Kuthe, Sudhanshu; Deshmukh, Akash; Palikundwar, Umesh
- Transactions of the Indian Institute of Metals, Vol. 71, Issue 11
Machine Learning in a data-limited regime: Augmenting experiments with synthetic data uncovers order in crumpled sheets
text, January 2018
- Hoffmann, Jordan; Bar-Sinai, Yohai; Lee, Lisa
- arXiv
Fast and interpretable classification of small X-ray diffraction datasets using data augmentation and deep neural networks
preprint, January 2018
- Oviedo, Felipe; Ren, Zekun; Sun, Shijing
- arXiv
Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential
text, January 2019
- Seko, Atsuto; Togo, Atsushi; Tanaka, Isao
- arXiv
Data-driven materials science: status, challenges and perspectives
text, January 2019
- Himanen, Lauri; Geurts, Amber; Foster, Adam S.
- arXiv
Accelerated Search for BaTiO 3 ‐Based Ceramics with Large Energy Storage at Low Fields Using Machine Learning and Experimental Design
journal, August 2019
- Yuan, Ruihao; Tian, Yuan; Xue, Dezhen
- Advanced Science, Vol. 6, Issue 21
A deep-learning technique for phase identification in multiphase inorganic compounds using synthetic XRD powder patterns
journal, January 2020
- Lee, Jin-Woong; Park, Woon Bae; Lee, Jin Hee
- Nature Communications, Vol. 11, Issue 1
Accelerating small-angle scattering experiments on anisotropic samples using kernel density estimation
journal, February 2019
- Saito, Kotaro; Yano, Masao; Hino, Hideitsu
- Scientific Reports, Vol. 9, Issue 1
A Kriging-Based Approach to Autonomous Experimentation with Applications to X-Ray Scattering
journal, August 2019
- Noack, Marcus M.; Yager, Kevin G.; Fukuto, Masafumi
- Scientific Reports, Vol. 9, Issue 1
Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
text, January 2018
- Bartel, Christopher J.; Millican, Samantha L.; Deml, Ann M.
- arXiv