An autonomous laboratory for the accelerated synthesis of novel materials
Abstract
To close the gap between the rates of computational screening and experimental realization of novel materials, we introduce the A-Lab, an autonomous laboratory for the solid-state synthesis of inorganic powders. This platform uses computations, historical data from the literature, machine learning (ML) and active learning to plan and interpret the outcomes of experiments performed using robotics. Over 17 days of continuous operation, the A-Lab realized 41 novel compounds from a set of 58 targets including a variety of oxides and phosphates that were identified using large-scale ab initio phase-stability data from the Materials Project and Google DeepMind. Synthesis recipes were proposed by natural-language models trained on the literature and optimized using an active-learning approach grounded in thermodynamics. Analysis of the failed syntheses provides direct and actionable suggestions to improve current techniques for materials screening and synthesis design. The high success rate demonstrates the effectiveness of artificial-intelligence-driven platforms for autonomous materials discovery and motivates further integration of computations, historical knowledge and robotics.
- Authors:
-
[1];
[1];
[1];
[2];
[3];
[3];
[2];
[2];
[2];
[2];
[1]
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Google DeepMind, London (United Kingdom)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Science Foundation (NSF); USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 2281696
- Grant/Contract Number:
- AC02-05-CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nature (London)
- Additional Journal Information:
- Journal Name: Nature (London); Journal Volume: 624; Journal Issue: 7990; Journal ID: ISSN 0028-0836
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; characterization and analytical techniques; computational methods; design, synthesis and processing
Citation Formats
Szymanski, Nathan J., Rendy, Bernardus, Fei, Yuxing, Kumar, Rishi E., He, Tanjin, Milsted, David, McDermott, Matthew J., Gallant, Max, Cubuk, Ekin Dogus, Merchant, Amil, Kim, Haegyeom, Jain, Anubhav, Bartel, Christopher J., Persson, Kristin, Zeng, Yan, and Ceder, Gerbrand. An autonomous laboratory for the accelerated synthesis of novel materials. United States: N. p., 2023.
Web. doi:10.1038/s41586-023-06734-w.
Szymanski, Nathan J., Rendy, Bernardus, Fei, Yuxing, Kumar, Rishi E., He, Tanjin, Milsted, David, McDermott, Matthew J., Gallant, Max, Cubuk, Ekin Dogus, Merchant, Amil, Kim, Haegyeom, Jain, Anubhav, Bartel, Christopher J., Persson, Kristin, Zeng, Yan, & Ceder, Gerbrand. An autonomous laboratory for the accelerated synthesis of novel materials. United States. https://doi.org/10.1038/s41586-023-06734-w
Szymanski, Nathan J., Rendy, Bernardus, Fei, Yuxing, Kumar, Rishi E., He, Tanjin, Milsted, David, McDermott, Matthew J., Gallant, Max, Cubuk, Ekin Dogus, Merchant, Amil, Kim, Haegyeom, Jain, Anubhav, Bartel, Christopher J., Persson, Kristin, Zeng, Yan, and Ceder, Gerbrand. Wed .
"An autonomous laboratory for the accelerated synthesis of novel materials". United States. https://doi.org/10.1038/s41586-023-06734-w. https://www.osti.gov/servlets/purl/2281696.
@article{osti_2281696,
title = {An autonomous laboratory for the accelerated synthesis of novel materials},
author = {Szymanski, Nathan J. and Rendy, Bernardus and Fei, Yuxing and Kumar, Rishi E. and He, Tanjin and Milsted, David and McDermott, Matthew J. and Gallant, Max and Cubuk, Ekin Dogus and Merchant, Amil and Kim, Haegyeom and Jain, Anubhav and Bartel, Christopher J. and Persson, Kristin and Zeng, Yan and Ceder, Gerbrand},
abstractNote = {To close the gap between the rates of computational screening and experimental realization of novel materials, we introduce the A-Lab, an autonomous laboratory for the solid-state synthesis of inorganic powders. This platform uses computations, historical data from the literature, machine learning (ML) and active learning to plan and interpret the outcomes of experiments performed using robotics. Over 17 days of continuous operation, the A-Lab realized 41 novel compounds from a set of 58 targets including a variety of oxides and phosphates that were identified using large-scale ab initio phase-stability data from the Materials Project and Google DeepMind. Synthesis recipes were proposed by natural-language models trained on the literature and optimized using an active-learning approach grounded in thermodynamics. Analysis of the failed syntheses provides direct and actionable suggestions to improve current techniques for materials screening and synthesis design. The high success rate demonstrates the effectiveness of artificial-intelligence-driven platforms for autonomous materials discovery and motivates further integration of computations, historical knowledge and robotics.},
doi = {10.1038/s41586-023-06734-w},
journal = {Nature (London)},
number = 7990,
volume = 624,
place = {United States},
year = {Wed Nov 29 00:00:00 EST 2023},
month = {Wed Nov 29 00:00:00 EST 2023}
}
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Works referenced in this record:
Similarity of Precursors in Solid-State Synthesis as Text-Mined from Scientific Literature
journal, August 2020
- He, Tanjin; Sun, Wenhao; Huo, Haoyan
- Chemistry of Materials, Vol. 32, Issue 18
A mobile robotic chemist
journal, July 2020
- Burger, Benjamin; Maffettone, Phillip M.; Gusev, Vladimir V.
- Nature, Vol. 583, Issue 7815
A data fusion approach to optimize compositional stability of halide perovskites
journal, April 2021
- Sun, Shijing; Tiihonen, Armi; Oviedo, Felipe
- Matter, Vol. 4, Issue 4
Synthesis of many different types of organic small molecules using one automated process
journal, March 2015
- Li, J.; Ballmer, S. G.; Gillis, E. P.
- Science, Vol. 347, Issue 6227
Computational predictions of energy materials using density functional theory
journal, January 2016
- Jain, Anubhav; Shin, Yongwoo; Persson, Kristin A.
- Nature Reviews Materials, Vol. 1, Issue 1
Recent Developments on Molten Salt Synthesis of Inorganic Nanomaterials: A Review
journal, February 2021
- Gupta, Santosh K.; Mao, Yuanbing
- The Journal of Physical Chemistry C, Vol. 125, Issue 12
The elastic constants and structure of the vitreous system Mo-P-O
journal, April 1986
- Bridge, B.; Patel, N. D.
- Journal of Materials Science, Vol. 21, Issue 4
Autonomous and dynamic precursor selection for solid-state materials synthesis
journal, October 2023
- Szymanski, Nathan J.; Nevatia, Pragnay; Bartel, Christopher J.
- Nature Communications, Vol. 14, Issue 1
Review of computational approaches to predict the thermodynamic stability of inorganic solids
journal, February 2022
- Bartel, Christopher J.
- Journal of Materials Science, Vol. 57, Issue 23
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 robotic platform for flow synthesis of organic compounds informed by AI planning
journal, August 2019
- Coley, Connor W.; Thomas, Dale A.; Lummiss, Justin A. M.
- Science, Vol. 365, Issue 6453
Precursor recommendation for inorganic synthesis by machine learning materials similarity from scientific literature
journal, June 2023
- He, Tanjin; Huo, Haoyan; Bartel, Christopher J.
- Science Advances, Vol. 9, Issue 23
The interplay between thermodynamics and kinetics in the solid-state synthesis of layered oxides
journal, May 2020
- Bianchini, Matteo; Wang, Jingyang; Clément, Raphaële J.
- Nature Materials, Vol. 19, Issue 10
Observing and Modeling the Sequential Pairwise Reactions that Drive Solid‐State Ceramic Synthesis
journal, May 2021
- Miura, Akira; Bartel, Christopher J.; Goto, Yosuke
- Advanced Materials
GSAS-II : the genesis of a modern open-source all purpose crystallography software package
journal, March 2013
- Toby, Brian H.; Von Dreele, Robert B.
- Journal of Applied Crystallography, Vol. 46, Issue 2
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
Text-mined dataset of inorganic materials synthesis recipes
journal, October 2019
- Kononova, Olga; Huo, Haoyan; He, Tanjin
- Scientific Data, Vol. 6, Issue 1
Thermodynamic limit for synthesis of metastable inorganic materials
journal, April 2018
- Aykol, Muratahan; Dwaraknath, Shyam S.; Sun, Wenhao
- Science Advances, Vol. 4, Issue 4
A scripting interface for GSAS-II
journal, July 2018
- O'Donnell, Jackson H.; Von Dreele, Robert B.; Chan, Maria K. Y.
- Journal of Applied Crystallography, Vol. 51, Issue 4
Digitization of multistep organic synthesis in reactionware for on-demand pharmaceuticals
journal, January 2018
- Kitson, Philip J.; Marie, Guillaume; Francoia, Jean-Patrick
- Science, Vol. 359, Issue 6373
High-temperature behaviour of ammonium dihydrogen phosphate
journal, December 2017
- Pardo, A.; Romero, J.; Ortiz, E.
- Journal of Physics: Conference Series, Vol. 935
Self-driving laboratory for accelerated discovery of thin-film materials
journal, May 2020
- MacLeod, B. P.; Parlane, F. G. L.; Morrissey, T. D.
- Science Advances, Vol. 6, Issue 20
Selectivity in Yttrium Manganese Oxide Synthesis via Local Chemical Potentials in Hyperdimensional Phase Space
journal, September 2021
- Todd, Paul K.; McDermott, Matthew J.; Rom, Christopher L.
- Journal of the American Chemical Society, Vol. 143, Issue 37
Efficient Closed-loop Maximization of Carbon Nanotube Growth Rate using Bayesian Optimization
journal, June 2020
- Chang, Jorge; Nikolaev, Pavel; Carpena-Núñez, Jennifer
- Scientific Reports, Vol. 10, Issue 1
Synthesis of Metastable Inorganic Solids with Extended Structures
journal, June 2020
- Cordova, Dmitri Leo M.; Johnson, David C.
- ChemPhysChem, Vol. 21, Issue 13
Role of Pairwise Reactions on the Synthesis of Li0.3La0.57TiO3 and the Resulting Structure–Property Correlations
journal, September 2021
- Malkowski, Thomas F.; Sacci, Robert L.; McAuliffe, Rebecca D.
- Inorganic Chemistry, Vol. 60, Issue 19
An autonomous portable platform for universal chemical synthesis
journal, October 2022
- Manzano, J. Sebastián; Hou, Wenduan; Zalesskiy, Sergey S.
- Nature Chemistry, Vol. 14, Issue 11
Discovery of new materials using combinatorial synthesis and high-throughput characterization of thin-film materials libraries combined with computational methods
journal, July 2019
- Ludwig, Alfred
- npj Computational Materials, Vol. 5, Issue 1
Raman imaging of ferroelastically configurable Jahn–Teller domains in LaMnO3
journal, June 2021
- Kim, Yong-Jin; Park, Heung-Sik; Yang, Chan-Ho
- npj Quantum Materials, Vol. 6, Issue 1
Autonomy in materials research: a case study in carbon nanotube growth
journal, October 2016
- Nikolaev, Pavel; Hooper, Daylond; Webber, Frederick
- npj Computational Materials, Vol. 2, Issue 1
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016
- Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
- Nature Chemistry, Vol. 8, Issue 9
Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions
journal, August 2022
- Huo, Haoyan; Bartel, Christopher J.; He, Tanjin
- Chemistry of Materials, Vol. 34, Issue 16
Non-stoichiometry, structural defects and properties of LaMnO3+δ with high δ values (0.11≤δ≤0.29)
journal, January 1997
- Alonso, J. A.; Martínez-lope, M. J.; Casais, M. T.
- Journal of Materials Chemistry, Vol. 7, Issue 10
Interface Stability in Solid-State Batteries
journal, December 2015
- Richards, William D.; Miara, Lincoln J.; Wang, Yan
- Chemistry of Materials, Vol. 28, Issue 1
Probabilistic Deep Learning Approach to Automate the Interpretation of Multi-phase Diffraction Spectra
journal, May 2021
- Szymanski, Nathan J.; Bartel, Christopher J.; Zeng, Yan
- Chemistry of Materials, Vol. 33, Issue 11
Selective metathesis synthesis of MgCr 2 S 4 by control of thermodynamic driving forces
journal, January 2020
- Miura, Akira; Ito, Hiroaki; Bartel, Christopher J.
- Materials Horizons, Vol. 7, Issue 5
Rational Solid-State Synthesis Routes for Inorganic Materials
journal, June 2021
- Aykol, Muratahan; Montoya, Joseph H.; Hummelshøj, Jens
- Journal of the American Chemical Society, Vol. 143, Issue 24
The glass-forming ability explained from local structural differences by NMR between glasses and crystals in alkali metaphosphates
journal, January 2019
- Muñoz, Francisco; Sánchez-Muñoz, Luis
- Journal of Non-Crystalline Solids, Vol. 503-504
Adaptively driven X-ray diffraction guided by machine learning for autonomous phase identification
journal, March 2023
- Szymanski, Nathan J.; Bartel, Christopher J.; Zeng, Yan
- npj Computational Materials, Vol. 9, Issue 1
Toward Reaction-by-Design: Achieving Kinetic Control of Solid State Chemistry with Metathesis
journal, January 2017
- Martinolich, Andrew J.; Neilson, James R.
- Chemistry of Materials, Vol. 29, Issue 2
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
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013
- Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav
- Computational Materials Science, Vol. 68
The crystal structure of lanthanum manganate(iii), LaMnO3, at room temperature and at 1273 K under N2
journal, October 1995
- Norby, P.; Andersen, I. G. Krogh; Andersen, E. Krogh
- Journal of Solid State Chemistry, Vol. 119, Issue 1