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Title: Progress and prospects for accelerating materials science with automated and autonomous workflows


Integrating automation with artificial intelligence will enable scientists to spend more time identifying important problems and communicating critical insights, accelerating discovery and development of materials for emerging and future technologies.

ORCiD logo [1]; ORCiD logo [2]
  1. Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, USA
  2. Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, USA, Division of Engineering and Applied Science
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Name: Chemical Science Journal Volume: 10 Journal Issue: 42; Journal ID: ISSN 2041-6520
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom

Citation Formats

Stein, Helge S., and Gregoire, John M. Progress and prospects for accelerating materials science with automated and autonomous workflows. United Kingdom: N. p., 2019. Web. doi:10.1039/C9SC03766G.
Stein, Helge S., & Gregoire, John M. Progress and prospects for accelerating materials science with automated and autonomous workflows. United Kingdom. doi:10.1039/C9SC03766G.
Stein, Helge S., and Gregoire, John M. Wed . "Progress and prospects for accelerating materials science with automated and autonomous workflows". United Kingdom. doi:10.1039/C9SC03766G.
title = {Progress and prospects for accelerating materials science with automated and autonomous workflows},
author = {Stein, Helge S. and Gregoire, John M.},
abstractNote = {Integrating automation with artificial intelligence will enable scientists to spend more time identifying important problems and communicating critical insights, accelerating discovery and development of materials for emerging and future technologies.},
doi = {10.1039/C9SC03766G},
journal = {Chemical Science},
number = 42,
volume = 10,
place = {United Kingdom},
year = {2019},
month = {10}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9SC03766G

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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
  • DOI: 10.1038/nmat1157

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
journal, June 2012

Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides
journal, October 2011

  • Paudel, Tula R.; Zakutayev, Andriy; Lany, Stephan
  • Advanced Functional Materials, Vol. 21, Issue 23
  • DOI: 10.1002/adfm.201101469

Materials Data Infrastructure: A Case Study of the Citrination Platform to Examine Data Import, Storage, and Access
journal, June 2016

An open experimental database for exploring inorganic materials
journal, April 2018

  • Zakutayev, Andriy; Wunder, Nick; Schwarting, Marcus
  • Scientific Data, Vol. 5, Issue 1
  • DOI: 10.1038/sdata.2018.53

Microstructural development in equiatomic multicomponent alloys
journal, July 2004

Combinatorial metallurgical synthesis and processing of high-entropy alloys
journal, July 2018

  • Li, Zhiming; Ludwig, Alfred; Savan, Alan
  • Journal of Materials Research, Vol. 33, Issue 19
  • DOI: 10.1557/jmr.2018.214

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment
journal, March 2017

  • Yan, Qimin; Yu, Jie; Suram, Santosh K.
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 12
  • DOI: 10.1073/pnas.1619940114

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
  • DOI: 10.1038/srep06367

Design of nitride semiconductors for solar energy conversion
journal, January 2016

  • Zakutayev, Andriy
  • Journal of Materials Chemistry A, Vol. 4, Issue 18
  • DOI: 10.1039/C5TA09446A

Analyzing machine learning models to accelerate generation of fundamental materials insights
journal, March 2019

  • Umehara, Mitsutaro; Stein, Helge S.; Guevarra, Dan
  • npj Computational Materials, Vol. 5, Issue 1
  • DOI: 10.1038/s41524-019-0172-5

CRYSTAL: a multi-agent AI system for automated mapping of materials' crystal structures
journal, April 2019

  • Gomes, Carla P.; Bai, Junwen; Xue, Yexiang
  • MRS Communications, Vol. 9, Issue 02
  • DOI: 10.1557/mrc.2019.50

Autonomous Molecular Design: Then and Now
journal, March 2019

  • Dimitrov, Tanja; Kreisbeck, Christoph; Becker, Jill S.
  • ACS Applied Materials & Interfaces, Vol. 11, Issue 28
  • DOI: 10.1021/acsami.9b01226

Automated algorithms for band gap analysis from optical absorption spectra
journal, December 2017

Discovery and Characterization of a Pourbaix-Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode
journal, November 2017

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
  • DOI: 10.1038/nmat3568

Combinatorial and High-Throughput Materials Science
journal, August 2007

  • Maier, Wilhelm F.; Stöwe, Klaus; Sieg, Simone
  • Angewandte Chemie International Edition, Vol. 46, Issue 32
  • DOI: 10.1002/anie.200603675

Next-Generation Experimentation with Self-Driving Laboratories
journal, June 2019

High-Throughput Continuous Hydrothermal Synthesis of an Entire Nanoceramic Phase Diagram
journal, September 2009

  • Weng, Xiaole; Cockcroft, Jeremy K.; Hyett, Geoffrey
  • Journal of Combinatorial Chemistry, Vol. 11, Issue 5
  • DOI: 10.1021/cc900041a

High Throughput Light Absorber Discovery, Part 2: Establishing Structure–Band Gap Energy Relationships
journal, October 2016

Nonmetric multidimensional scaling: A numerical method
journal, June 1964

Electrochemical Stability of Metastable Materials
journal, November 2017

Rapid identification of structural phases in combinatorial thin-film libraries using x-ray diffraction and non-negative matrix factorization
journal, October 2009

  • Long, C. J.; Bunker, D.; Li, X.
  • Review of Scientific Instruments, Vol. 80, Issue 10
  • DOI: 10.1063/1.3216809

Tracking materials science data lineage to manage millions of materials experiments and analyses
journal, July 2019

  • Soedarmadji, Edwin; Stein, Helge S.; Suram, Santosh K.
  • npj Computational Materials, Vol. 5, Issue 1
  • DOI: 10.1038/s41524-019-0216-x

Anthropogenic biases in chemical reaction data hinder exploratory inorganic synthesis
journal, September 2019

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
journal, January 2018

  • Gómez-Bombarelli, Rafael; Wei, Jennifer N.; Duvenaud, David
  • ACS Central Science, Vol. 4, Issue 2
  • DOI: 10.1021/acscentsci.7b00572

Coupling of a scanning flow cell with online electrochemical mass spectrometry for screening of reaction selectivity
journal, October 2014

  • Grote, Jan-Philipp; Zeradjanin, Aleksandar R.; Cherevko, Serhiy
  • Review of Scientific Instruments, Vol. 85, Issue 10
  • DOI: 10.1063/1.4896755

Combinatorial search of thermoelastic shape-memory alloys with extremely small hysteresis width
journal, March 2006

  • Cui, Jun; Chu, Yong S.; Famodu, Olugbenga O.
  • Nature Materials, Vol. 5, Issue 4
  • DOI: 10.1038/nmat1593

High-throughput synchrotron X-ray diffraction for combinatorial phase mapping
journal, October 2014

  • Gregoire, J. M.; Van Campen, D. G.; Miller, C. E.
  • Journal of Synchrotron Radiation, Vol. 21, Issue 6
  • DOI: 10.1107/S1600577514016488

Early Years of High-Throughput Experimentation and Combinatorial Approaches in Catalysis and Materials Science
journal, April 2019

Combinatorial and High-Throughput Development of Sensing Materials:  The First 10 Years
journal, February 2008

  • Potyrailo, Radislav A.; Mirsky, Vladimir M.
  • Chemical Reviews, Vol. 108, Issue 2
  • DOI: 10.1021/cr068127f

High-throughput on-the-fly scanning ultraviolet-visible dual-sphere spectrometer
journal, January 2015

  • Mitrovic, Slobodan; Cornell, Earl W.; Marcin, Martin R.
  • Review of Scientific Instruments, Vol. 86, Issue 1
  • DOI: 10.1063/1.4905365

Functional mapping reveals mechanistic clusters for OER catalysis across (Cu–Mn–Ta–Co–Sn–Fe)O x composition and pH space
journal, January 2019

  • Stein, Helge S.; Guevarra, Dan; Shinde, Aniketa
  • Materials Horizons, Vol. 6, Issue 6
  • DOI: 10.1039/C8MH01641K

Inverse molecular design using machine learning: Generative models for matter engineering
journal, July 2018

Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery
journal, November 2018

  • Saikin, Semion K.; Kreisbeck, Christoph; Sheberla, Dennis
  • Expert Opinion on Drug Discovery, Vol. 14, Issue 1
  • DOI: 10.1080/17460441.2019.1546690

Experimental Strategies for Combinatorial and High-Throughput Materials Development
journal, March 2001

  • Cawse, James N.
  • Accounts of Chemical Research, Vol. 34, Issue 3
  • DOI: 10.1021/ar000117s

Accelerating the discovery of materials for clean energy in the era of smart automation
journal, April 2018

  • Tabor, Daniel P.; Roch, Loïc M.; Saikin, Semion K.
  • Nature Reviews Materials, Vol. 3, Issue 5
  • DOI: 10.1038/s41578-018-0005-z

Scanning droplet cell for high throughput electrochemical and photoelectrochemical measurements
journal, February 2013

  • Gregoire, John M.; Xiang, Chengxiang; Liu, Xiaonao
  • Review of Scientific Instruments, Vol. 84, Issue 2
  • DOI: 10.1063/1.4790419

Inkjet Printing Assisted Synthesis of Multicomponent Mesoporous Metal Oxides for Ultrafast Catalyst Exploration
journal, October 2012

  • Liu, Xiaonao; Shen, Yi; Yang, Ruoting
  • Nano Letters, Vol. 12, Issue 11
  • DOI: 10.1021/nl302992q

Scanning droplet cell microscopy on a wide range hafnium–niobium thin film combinatorial library
journal, November 2013

Lateral Temperature-Gradient Method for High-Throughput Characterization of Material Processing by Millisecond Laser Annealing
journal, July 2016

Phoenics: A Bayesian Optimizer for Chemistry
journal, August 2018

Named Entity Recognition and Normalization Applied to Large-Scale Information Extraction from the Materials Science Literature
journal, July 2019

  • Weston, L.; Tshitoyan, V.; Dagdelen, J.
  • Journal of Chemical Information and Modeling, Vol. 59, Issue 9
  • DOI: 10.1021/acs.jcim.9b00470

Accelerating Materials Development via Automation, Machine Learning, and High-Performance Computing
journal, August 2018

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
  • DOI: 10.1063/1.4812323

The FAIR Guiding Principles for scientific data management and stewardship
journal, March 2016

  • Wilkinson, Mark D.; Dumontier, Michel; Aalbersberg, IJsbrand Jan
  • Scientific Data, Vol. 3, Issue 1
  • DOI: 10.1038/sdata.2016.18

Utilizing Pulsed Laser Deposition Lateral Inhomogeneity as a Tool in Combinatorial Material Science
journal, March 2015

  • Keller, David A.; Ginsburg, Adam; Barad, Hannah-Noa
  • ACS Combinatorial Science, Vol. 17, Issue 4
  • DOI: 10.1021/co500094h

High-Throughput Screening of Thin-Film Semiconductor Material Libraries I: System Development and Case Study for TiWO
journal, February 2015

  • Sliozberg, Kirill; Schäfer, Dominik; Erichsen, Thomas
  • ChemSusChem, Vol. 8, Issue 7
  • DOI: 10.1002/cssc.201402917

High-Throughput Synthesis and Characterization of Bulk Ceramics from Dry Powders
journal, March 2008

  • Stegk, Tobias A.; Janssen, Rolf; Schneider, Gerold A.
  • Journal of Combinatorial Chemistry, Vol. 10, Issue 2
  • DOI: 10.1021/cc700145q

Artificial intelligence for materials discovery
journal, July 2019

  • Gomes, Carla P.; Selman, Bart; Gregoire, John M.
  • MRS Bulletin, Vol. 44, Issue 7
  • DOI: 10.1557/mrs.2019.158

Hydrothermal synthesis and thermoelectric transport property of PbS–PbTe core–shell heterostructures
journal, January 2012

  • Jin, Rencheng; Chen, Gang; Pei, Jian
  • New Journal of Chemistry, Vol. 36, Issue 12
  • DOI: 10.1039/c2nj40588a

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
journal, June 2012

Data management and visualization of x-ray diffraction spectra from thin film ternary composition spreads
journal, June 2005

  • Takeuchi, I.; Long, C. J.; Famodu, O. O.
  • Review of Scientific Instruments, Vol. 76, Issue 6
  • DOI: 10.1063/1.1927079

Hydrogen Storage Materials Discovery via High Throughput Ball Milling and Gas Sorption
journal, May 2012

  • Li, Bin; Kaye, Steven S.; Riley, Conor
  • ACS Combinatorial Science, Vol. 14, Issue 6
  • DOI: 10.1021/co2001789

The 2019 materials by design roadmap
journal, October 2018

  • Alberi, Kirstin; Nardelli, Marco Buongiorno; Zakutayev, Andriy
  • Journal of Physics D: Applied Physics, Vol. 52, Issue 1
  • DOI: 10.1088/1361-6463/aad926

The Automation of Science
journal, April 2009

Autonomy in materials research: a case study in carbon nanotube growth
journal, October 2016

The Materials Data Facility: Data Services to Advance Materials Science Research
journal, July 2016

Discovery of Wall-Selective Carbon Nanotube Growth Conditions via Automated Experimentation
journal, October 2014

  • Nikolaev, Pavel; Hooper, Daylond; Perea-López, Nestor
  • ACS Nano, Vol. 8, Issue 10
  • DOI: 10.1021/nn503347a

Identification of Quaternary Shape Memory Alloys with Near-Zero Thermal Hysteresis and Unprecedented Functional Stability
journal, May 2010

  • Zarnetta, Robert; Takahashi, Ryota; Young, Marcus L.
  • Advanced Functional Materials, Vol. 20, Issue 12
  • DOI: 10.1002/adfm.200902336

Inverse design approach to hole doping in ternary oxides: Enhancing p -type conductivity in cobalt oxide spinels
journal, November 2011

A Scanning Flow Cell System for Fully Automated Screening of Electrocatalyst Materials
journal, January 2012

  • Schuppert, Anna K.; Topalov, Angel A.; Katsounaros, Ioannis
  • Journal of The Electrochemical Society, Vol. 159, Issue 11
  • DOI: 10.1149/2.009211jes