Toward autonomous design and synthesis of novel inorganic materials
Abstract
Autonomous experimentation driven by artificial intelligence (AI) provides an exciting opportunity to revolutionize inorganic materials discovery and development. Herein, we review recent progress in the design of self-driving laboratories, including robotics to automate materials synthesis and characterization, in conjunction with AI to interpret experimental outcomes and propose new experimental procedures. We focus on efforts to automate inorganic synthesis through solution-based routes, solid-state reactions, and thin film deposition. In each case, connections are made to relevant work in organic chemistry, where automation is more common. Characterization techniques are primarily discussed in the context of phase identification, as this task is critical to understand what products have formed during synthesis. The application of deep learning to analyze multivariate characterization data and perform phase identification is examined. To achieve “closed-loop” materials synthesis and design, we further provide a detailed overview of optimization algorithms that use active learning to rationally guide experimental iterations. Lastly, we highlight several key opportunities and challenges for the future development of self-driving inorganic materials synthesis platforms.
- Authors:
-
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Stony Brook Univ., NY (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; National Science Foundation Graduate Research Fellowship; USDOE
- OSTI Identifier:
- 1865712
- Alternate Identifier(s):
- OSTI ID: 1784793; OSTI ID: 1828572
- Grant/Contract Number:
- SC0019212; AC02-05-CH11231; 1752814; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Materials Horizons
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 8; Journal ID: ISSN 2051-6347
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Szymanski, Nathan J., Zeng, Yan, Huo, Haoyan, Bartel, Christopher J., Kim, Haegyeom, and Ceder, Gerbrand. Toward autonomous design and synthesis of novel inorganic materials. United States: N. p., 2021.
Web. doi:10.1039/d1mh00495f.
Szymanski, Nathan J., Zeng, Yan, Huo, Haoyan, Bartel, Christopher J., Kim, Haegyeom, & Ceder, Gerbrand. Toward autonomous design and synthesis of novel inorganic materials. United States. https://doi.org/10.1039/d1mh00495f
Szymanski, Nathan J., Zeng, Yan, Huo, Haoyan, Bartel, Christopher J., Kim, Haegyeom, and Ceder, Gerbrand. Wed .
"Toward autonomous design and synthesis of novel inorganic materials". United States. https://doi.org/10.1039/d1mh00495f. https://www.osti.gov/servlets/purl/1865712.
@article{osti_1865712,
title = {Toward autonomous design and synthesis of novel inorganic materials},
author = {Szymanski, Nathan J. and Zeng, Yan and Huo, Haoyan and Bartel, Christopher J. and Kim, Haegyeom and Ceder, Gerbrand},
abstractNote = {Autonomous experimentation driven by artificial intelligence (AI) provides an exciting opportunity to revolutionize inorganic materials discovery and development. Herein, we review recent progress in the design of self-driving laboratories, including robotics to automate materials synthesis and characterization, in conjunction with AI to interpret experimental outcomes and propose new experimental procedures. We focus on efforts to automate inorganic synthesis through solution-based routes, solid-state reactions, and thin film deposition. In each case, connections are made to relevant work in organic chemistry, where automation is more common. Characterization techniques are primarily discussed in the context of phase identification, as this task is critical to understand what products have formed during synthesis. The application of deep learning to analyze multivariate characterization data and perform phase identification is examined. To achieve “closed-loop” materials synthesis and design, we further provide a detailed overview of optimization algorithms that use active learning to rationally guide experimental iterations. Lastly, we highlight several key opportunities and challenges for the future development of self-driving inorganic materials synthesis platforms.},
doi = {10.1039/d1mh00495f},
journal = {Materials Horizons},
number = 8,
volume = 8,
place = {United States},
year = {Wed May 19 00:00:00 EDT 2021},
month = {Wed May 19 00:00:00 EDT 2021}
}
Works referenced in this record:
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
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
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
Practical High-Throughput Experimentation for Chemists
journal, May 2017
- Shevlin, Michael
- ACS Medicinal Chemistry Letters, Vol. 8, Issue 6
The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space
journal, June 2016
- Nicolaou, Christos A.; Watson, Ian A.; Hu, Hong
- Journal of Chemical Information and Modeling, Vol. 56, Issue 7
SynCar: An Approach to Automated Synthesis
journal, March 2005
- Weber, Angelika; von Roedern, Erich; Stilz, Hans Ulrich
- Journal of Combinatorial Chemistry, Vol. 7, Issue 2
Adaptation of High-Throughput Screening in Drug Discovery—Toxicological Screening Tests
journal, December 2011
- Szymański, Paweł; Markowicz, Magdalena; Mikiciuk-Olasik, Elżbieta
- International Journal of Molecular Sciences, Vol. 13, Issue 1
Phoenics: A Bayesian Optimizer for Chemistry
journal, August 2018
- Häse, Florian; Roch, Loïc M.; Kreisbeck, Christoph
- ACS Central Science, Vol. 4, Issue 9
ChemOS: Orchestrating autonomous experimentation
journal, June 2018
- Roch, Loïc M.; Häse, Florian; Kreisbeck, Christoph
- Science Robotics, Vol. 3, Issue 19
Toward Machine Learning-Enhanced High-Throughput Experimentation
journal, February 2021
- Eyke, Natalie S.; Koscher, Brent A.; Jensen, Klavs F.
- Trends in Chemistry, Vol. 3, Issue 2
Organic synthesis in a modular robotic system driven by a chemical programming language
journal, November 2018
- Steiner, Sebastian; Wolf, Jakob; Glatzel, Stefan
- Science, Vol. 363, Issue 6423
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
A mobile robotic chemist
journal, July 2020
- Burger, Benjamin; Maffettone, Phillip M.; Gusev, Vladimir V.
- Nature, Vol. 583, Issue 7815
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
Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments
journal, April 2018
- Ren, Fang; Ward, Logan; Williams, Travis
- Science Advances, Vol. 4, Issue 4
Accelerated Development of Perovskite-Inspired Materials via High-Throughput Synthesis and Machine-Learning Diagnosis
journal, June 2019
- Sun, Shijing; Hartono, Noor T. P.; Ren, Zekun D.
- Joule, Vol. 3, Issue 6
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
Combinatorial Synthesis of Mixed Transition Metal Oxides for Lithium-Ion Batteries
journal, January 2011
- Carey, Graham H.; Dahn, J. R.
- ACS Combinatorial Science, Vol. 13, Issue 2
Development of High-Throughput Methods for Sodium-Ion Battery Cathodes
journal, May 2020
- Adhikari, Tham; Hebert, Alex; Adamič, Michel
- ACS Combinatorial Science, Vol. 22, Issue 6
Intelligent routes to the controlled synthesis of nanoparticles
journal, January 2007
- Krishnadasan, S.; Brown, R. J. C.; deMello, A. J.
- Lab on a Chip, Vol. 7, Issue 11
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
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
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
Looking into the Black Box of Solid-State Synthesis: Looking into the Black Box of Solid-State Synthesis
journal, September 2019
- Kohlmann, Holger
- European Journal of Inorganic Chemistry, Vol. 2019, Issue 39-40
Semi-supervised machine-learning classification of materials synthesis procedures
journal, July 2019
- Huo, Haoyan; Rong, Ziqin; Kononova, Olga
- npj Computational Materials, Vol. 5, Issue 1
Automating drug discovery
journal, December 2017
- Schneider, Gisbert
- Nature Reviews Drug Discovery, Vol. 17, Issue 2
On-demand continuous-flow production of pharmaceuticals in a compact, reconfigurable system
journal, March 2016
- Adamo, A.; Beingessner, R. L.; Behnam, M.
- Science, Vol. 352, Issue 6281
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
Reconfigurable system for automated optimization of diverse chemical reactions
journal, September 2018
- Bédard, Anne-Catherine; Adamo, Andrea; Aroh, Kosi C.
- Science, Vol. 361, Issue 6408
Robot-Accelerated Perovskite Investigation and Discovery
journal, June 2020
- Li, Zhi; Najeeb, Mansoor Ani; Alves, Liana
- Chemistry of Materials, Vol. 32, Issue 13
Autonomous discovery of optically active chiral inorganic perovskite nanocrystals through an intelligent cloud lab
journal, April 2020
- Li, Jiagen; Li, Junzi; Liu, Rulin
- Nature Communications, Vol. 11, Issue 1
Accelerated atomic-scale exploration of phase evolution in compositionally complex materials
journal, January 2018
- Li, Y. J.; Savan, A.; Kostka, A.
- Materials Horizons, Vol. 5, Issue 1
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
Synthesis and Screening of Phase Change Chalcogenide Thin Film Materials for Data Storage
journal, June 2017
- Guerin, Samuel; Hayden, Brian; Hewak, Daniel W.
- ACS Combinatorial Science, Vol. 19, Issue 7
Combinatorial thin film materials science: From alloy discovery and optimization to alloy design
journal, June 2012
- Gebhardt, Thomas; Music, Denis; Takahashi, Tetsuya
- Thin Solid Films, Vol. 520, Issue 17
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
Autonomous materials synthesis by machine learning and robotics
journal, November 2020
- Shimizu, Ryota; Kobayashi, Shigeru; Watanabe, Yuki
- APL Materials, Vol. 8, Issue 11
Lateral Temperature-Gradient Method for High-Throughput Characterization of Material Processing by Millisecond Laser Annealing
journal, July 2016
- Bell, Robert T.; Jacobs, Alan G.; Sorg, Victoria C.
- ACS Combinatorial Science, Vol. 18, Issue 9
Towards the high-throughput synthesis of bulk materials: thermoelectric PbTe–PbSe–SnTe–SnSe alloys
journal, January 2019
- Ortiz, Brenden R.; Adamczyk, Jesse M.; Gordiz, Kiarash
- Molecular Systems Design & Engineering, Vol. 4, Issue 2
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
High-throughput automatic batching equipment for solid state ceramic powders
journal, August 2019
- Shuang, Shuang; Li, Honghua; He, Gang
- Review of Scientific Instruments, Vol. 90, Issue 8
Beyond Ternary OPV: High‐Throughput Experimentation and Self‐Driving Laboratories Optimize Multicomponent Systems
journal, April 2020
- Langner, Stefan; Häse, Florian; Perea, José Darío
- Advanced Materials, Vol. 32, Issue 14
Review of multidimensional data processing approaches for Raman and infrared spectroscopy
journal, June 2015
- Gautam, Rekha; Vanga, Sandeep; Ariese, Freek
- EPJ Techniques and Instrumentation, Vol. 2, Issue 1
Neural Network for Nanoscience Scanning Electron Microscope Image Recognition
journal, October 2017
- Modarres, Mohammad Hadi; Aversa, Rossella; Cozzini, Stefano
- Scientific Reports, Vol. 7, Issue 1
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
Deep convolutional neural networks for Raman spectrum recognition: a unified solution
journal, January 2017
- Liu, Jinchao; Osadchy, Margarita; Ashton, Lorna
- The Analyst, Vol. 142, Issue 21
Expediting Combinatorial Data Set Analysis by Combining Human and Algorithmic Analysis
journal, December 2016
- Stein, Helge Sören; Jiao, Sally; Ludwig, Alfred
- ACS Combinatorial Science, Vol. 19, 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
Rapid Identification of Areas of Interest in Thin Film Materials Libraries by Combining Electrical, Optical, X-ray Diffraction, and Mechanical High-Throughput Measurements: A Case Study for the System Ni–Al
journal, November 2014
- Thienhaus, S.; Naujoks, D.; Pfetzing-Micklich, J.
- ACS Combinatorial Science, Vol. 16, Issue 12
Inverse Design of High Absorption Thin-Film Photovoltaic Materials
journal, August 2012
- Yu, Liping; Kokenyesi, Robert S.; Keszler, Douglas A.
- Advanced Energy Materials, Vol. 3, Issue 1
High-throughput characterization of mechanical properties of Ti–Ni–Cu shape memory thin films at elevated temperature
journal, August 2011
- Zarnetta, R.; Kneip, S.; Somsen, Ch.
- Materials Science and Engineering: A, Vol. 528, Issue 21
Combinatorial synthesis and high-throughput characterization of the thin film materials system Co-Mn-Ge: Composition, structure, and magnetic properties: Characterization of thin film materials system Co-Mn-Ge
journal, April 2015
- Salomon, Steffen; Hamann, Sven; Decker, Peer
- physica status solidi (a), Vol. 212, Issue 9
High-throughput characterization methods for lithium batteries
journal, September 2017
- Lyu, Yingchun; Liu, Yali; Cheng, Tao
- Journal of Materiomics, Vol. 3, Issue 3
Capturing chemical intuition in synthesis of metal-organic frameworks
journal, February 2019
- Moosavi, Seyed Mohamad; Chidambaram, Arunraj; Talirz, Leopold
- Nature Communications, Vol. 10, Issue 1
The Powder Diffraction File: a quality materials characterization database
journal, November 2019
- Gates-Rector, Stacy; Blanton, Thomas
- Powder Diffraction, Vol. 34, Issue 4
A simplified criterion for the reliability of a powder pattern indexing
journal, June 1968
- de Wolff, P. M.
- Journal of Applied Crystallography, Vol. 1, Issue 2
New functions and graphical user interface attached to powder indexing software CONOGRAPH
journal, March 2017
- Esmaeili, A.; Kamiyama, T.; Oishi-Tomiyasu, R.
- Journal of Applied Crystallography, Vol. 50, Issue 2
Reversed de Wolff figure of merit and its application to powder indexing solutions
journal, August 2013
- Oishi-Tomiyasu, R.
- Journal of Applied Crystallography, Vol. 46, Issue 5
Results and conclusions of the internet based “Search/match round robin 2002”
journal, June 2003
- Le Meins, J-M.; Cranswick, L. M. D.; Le Bail, A.
- Powder Diffraction, Vol. 18, Issue 2
Using Similarity Metrics to Quantify Differences in High-Throughput Data Sets: Application to X-ray Diffraction Patterns
journal, December 2016
- Hernández-Rivera, Efraín; Coleman, Shawn P.; Tschopp, Mark A.
- ACS Combinatorial Science, Vol. 19, Issue 1
Design of a Full-Profile-Matching Solution for High-Throughput Analysis of Multiphase Samples Through Powder X-ray Diffraction
journal, April 2009
- Baumes, Laurent A.; Moliner, Manuel; Corma, Avelino
- Chemistry - A European Journal, Vol. 15, Issue 17
Unsupervised phase mapping of X-ray diffraction data by nonnegative matrix factorization integrated with custom clustering
journal, August 2018
- Stanev, Valentin; Vesselinov, Velimir V.; Kusne, A. Gilad
- npj Computational Materials, Vol. 4, Issue 1
Comparison of dissimilarity measures for cluster analysis of X-ray diffraction data from combinatorial libraries
journal, February 2017
- Iwasaki, Yuma; Kusne, A. Gilad; Takeuchi, Ichiro
- npj Computational Materials, Vol. 3, Issue 1
Classification of crystal structure using a convolutional neural network
journal, June 2017
- Park, Woon Bae; Chung, Jiyong; Jung, Jaeyoung
- IUCrJ, Vol. 4, Issue 4
Neural network based classification of crystal symmetries from x-ray diffraction patterns
journal, June 2019
- Vecsei, Pascal Marc; Choo, Kenny; Chang, Johan
- Physical Review B, Vol. 99, Issue 24
Rapid Identification of X-ray Diffraction Patterns Based on Very Limited Data by Interpretable Convolutional Neural Networks
journal, March 2020
- Wang, Hong; Xie, Yunchao; Li, Dawei
- Journal of Chemical Information and Modeling, Vol. 60, Issue 4
Crystallography companion agent for high-throughput materials discovery
journal, April 2021
- Maffettone, Phillip M.; Banko, Lars; Cui, Peng
- Nature Computational Science, Vol. 1, Issue 4
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
New similarity metrics for Raman spectroscopy
journal, May 2012
- Khan, Shehroz S.; Madden, Michael G.
- Chemometrics and Intelligent Laboratory Systems, Vol. 114
Rapid Bayesian optimisation for synthesis of short polymer fiber materials
journal, July 2017
- Li, Cheng; Rubín de Celis Leal, David; Rana, Santu
- Scientific Reports, Vol. 7, Issue 1
Machine-learning-assisted fabrication: Bayesian optimization of laser-induced graphene patterning using in-situ Raman analysis
journal, October 2020
- Wahab, Hud; Jain, Vivek; Tyrrell, Alexander Scott
- Carbon, Vol. 167
Anomalous positive exchange bias in nanostructured FeMn/Co/FeMn networks
journal, July 2007
- Jiang, Changjun; Xue, Desheng; Fan, Xiaolong
- Nanotechnology, Vol. 18, Issue 33
Deep Learning of Atomically Resolved Scanning Transmission Electron Microscopy Images: Chemical Identification and Tracking Local Transformations
journal, October 2016
- Ziatdinov, Maxim; Dyck, Ondrej; Maksov, Artem
- ACS Nano, Vol. 11, Issue 12
Automated defect analysis in electron microscopic images
journal, July 2018
- Li, Wei; Field, Kevin G.; Morgan, Dane
- npj Computational Materials, Vol. 4, Issue 1
Deep learning analysis of defect and phase evolution during electron beam-induced transformations in WS2
journal, February 2019
- Maksov, Artem; Dyck, Ondrej; Wang, Kai
- npj Computational Materials, Vol. 5, Issue 1
Phase Segmentation in Atom-Probe Tomography Using Deep Learning-Based Edge Detection
journal, December 2019
- Madireddy, Sandeep; Chung, Ding-Wen; Loeffler, Troy
- Scientific Reports, Vol. 9, Issue 1
Autonomous intelligent agents for accelerated materials discovery
journal, January 2020
- Montoya, Joseph H.; Winther, Kirsten T.; Flores, Raul A.
- Chemical Science, Vol. 11, Issue 32
Optimizing Chemical Reactions with Deep Reinforcement Learning
journal, November 2017
- Zhou, Zhenpeng; Li, Xiaocheng; Zare, Richard N.
- ACS Central Science, Vol. 3, Issue 12
An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge
journal, May 2020
- Porwol, Luzian; Kowalski, Daniel J.; Henson, Alon
- Angewandte Chemie International Edition, Vol. 59, Issue 28
Navigating the design space of inorganic materials synthesis using statistical methods and machine learning
journal, January 2020
- Braham, Erick J.; Davidson, Rachel D.; Al-Hashimi, Mohammed
- Dalton Transactions, Vol. 49, Issue 33
Combinatorial and High-Throughput Materials Science
journal, August 2007
- Maier, Wilhelm F.; Stöwe, Klaus; Sieg, Simone
- Angewandte Chemie International Edition, Vol. 46, Issue 32
Combinatorial solid-state chemistry of inorganic materials
journal, July 2004
- Koinuma, Hideomi; Takeuchi, Ichiro
- Nature Materials, Vol. 3, Issue 7
High-temperature bulk metallic glasses developed by combinatorial methods
journal, May 2019
- Li, Ming-Xing; Zhao, Shao-Fan; Lu, Zhen
- Nature, Vol. 569, Issue 7754
Combinatorial study of thermal stability in ternary nanocrystalline alloys
journal, April 2020
- Kube, Sebastian A.; Xing, Wenting; Kalidindi, Arvind
- Acta Materialia, Vol. 188
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
Combinatorial evaluation of phase formation and magnetic properties of FeMnCoCrAl high entropy alloy thin film library
journal, May 2019
- Marshal, A.; Pradeep, K. G.; Music, D.
- Scientific Reports, Vol. 9, Issue 1
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
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
Opportunities and Challenges for Machine Learning in Materials Science
journal, July 2020
- Morgan, Dane; Jacobs, Ryan
- Annual Review of Materials Research, Vol. 50, Issue 1
Data‐Driven Materials Science: Status, Challenges, and Perspectives
journal, September 2019
- Himanen, Lauri; Geurts, Amber; Foster, Adam Stuart
- Advanced Science, Vol. 6, Issue 21
Virtual screening of inorganic materials synthesis parameters with deep learning
journal, December 2017
- Kim, Edward; Huang, Kevin; Jegelka, Stefanie
- npj Computational Materials, Vol. 3, Issue 1
Materials Synthesis Insights from Scientific Literature via Text Extraction and Machine Learning
journal, October 2017
- Kim, Edward; Huang, Kevin; Saunders, Adam
- Chemistry of Materials, Vol. 29, Issue 21
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
Materials Acceleration Platforms: On the way to autonomous experimentation
journal, October 2020
- Flores-Leonar, Martha M.; Mejía-Mendoza, Luis M.; Aguilar-Granda, Andrés
- Current Opinion in Green and Sustainable Chemistry, Vol. 25
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
On-the-fly closed-loop materials discovery via Bayesian active learning
journal, November 2020
- Kusne, A. Gilad; Yu, Heshan; Wu, Changming
- Nature Communications, Vol. 11, Issue 1
AI Applications through the Whole Life Cycle of Material Discovery
journal, August 2020
- Li, Jiali; Lim, Kaizhuo; Yang, Haitao
- Matter, Vol. 3, Issue 2
Derivative-Free and Blackbox Optimization
book, January 2017
- Audet, Charles; Hare, Warren
- Springer Series in Operations Research and Financial Engineering
RBFOpt: an open-source library for black-box optimization with costly function evaluations
journal, August 2018
- Costa, Alberto; Nannicini, Giacomo
- Mathematical Programming Computation, Vol. 10, Issue 4
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
Genetic algorithms and their applications
journal, January 1996
- Tang, K. S.; Man, K. F.; Kwong, S.
- IEEE Signal Processing Magazine, Vol. 13, Issue 6
Application of a genetic algorithm and a neural network for the discovery and optimization of new solid catalytic materials
journal, February 2004
- Rodemerck, U.; Baerns, M.; Holena, M.
- Applied Surface Science, Vol. 223, Issue 1-3
An evolutionary approach in the combinatorial selection and optimization of catalytic materials
journal, August 2000
- Wolf, D.; Buyevskaya, O. V.; Baerns, M.
- Applied Catalysis A: General, Vol. 200, Issue 1-2
Combinatorial catalyst discovery
journal, June 1999
- Kuntz, Kevin W.; Snapper, Marc L.; Hoveyda, Amir H.
- Current Opinion in Chemical Biology, Vol. 3, Issue 3
Optimisation of olefin epoxidation catalysts with the application of high-throughput and genetic algorithms assisted by artificial neural networks (softcomputing techniques)
journal, January 2005
- Corma, A.; Serra, J.; Serna, P.
- Journal of Catalysis, Vol. 229, Issue 2
High-throughput experimentation meets artificial intelligence: a new pathway to catalyst discovery
journal, January 2020
- McCullough, Katherine; Williams, Travis; Mingle, Kathleen
- Physical Chemistry Chemical Physics, Vol. 22, Issue 20
SNOBFIT -- Stable Noisy Optimization by Branch and Fit
journal, July 2008
- Huyer, Waltraud; Neumaier, Arnold
- ACM Transactions on Mathematical Software, Vol. 35, Issue 2
Automated platforms for reaction self-optimization in flow
journal, January 2019
- Mateos, Carlos; Nieves-Remacha, María José; Rincón, Juan A.
- Reaction Chemistry & Engineering, Vol. 4, Issue 9
Algorithms for the self-optimisation of chemical reactions
journal, January 2019
- Clayton, Adam D.; Manson, Jamie A.; Taylor, Connor J.
- Reaction Chemistry & Engineering, Vol. 4, Issue 9
OpenFlowChem – a platform for quick, robust and flexible automation and self-optimisation of flow chemistry
journal, January 2018
- Cherkasov, Nikolay; Bai, Yang; Expósito, Antonio José
- Reaction Chemistry & Engineering, Vol. 3, Issue 5
Derivative-free optimization: a review of algorithms and comparison of software implementations
journal, July 2012
- Rios, Luis Miguel; Sahinidis, Nikolaos V.
- Journal of Global Optimization, Vol. 56, Issue 3
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
Taking the Human Out of the Loop: A Review of Bayesian Optimization
journal, January 2016
- Shahriari, Bobak; Swersky, Kevin; Wang, Ziyu
- Proceedings of the IEEE, Vol. 104, Issue 1
Chemical Robotics Enabled Exploration of Stability in Multicomponent Lead Halide Perovskites via Machine Learning
journal, October 2020
- Higgins, Kate; Valleti, Sai Mani; Ziatdinov, Maxim
- ACS Energy Letters, Vol. 5, Issue 11
No free lunch theorems for optimization
journal, April 1997
- Wolpert, D. H.; Macready, W. G.
- IEEE Transactions on Evolutionary Computation, Vol. 1, Issue 1
Accelerated AI development for autonomous materials synthesis in flow
journal, January 2021
- Epps, Robert W.; Volk, Amanda A.; Reyes, Kristofer G.
- Chemical Science, Vol. 12, Issue 17
Bayesian reaction optimization as a tool for chemical synthesis
journal, February 2021
- Shields, Benjamin J.; Stevens, Jason; Li, Jun
- Nature, Vol. 590, Issue 7844
Machine learning enabled autonomous microstructural characterization in 3D samples
journal, January 2020
- Chan, Henry; Cherukara, Mathew; Loeffler, Troy D.
- npj Computational Materials, Vol. 6, Issue 1
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
The Automation of Science
journal, April 2009
- King, Ross D.; Rowland, Jem; Oliver, Stephen G.
- Science, Vol. 324, Issue 5923
Functional genomic hypothesis generation and experimentation by a robot scientist
journal, January 2004
- King, Ross D.; Whelan, Kenneth E.; Jones, Ffion M.
- Nature, Vol. 427, Issue 6971
Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning
journal, January 2020
- Wang, Xiaoxue; Qian, Yujie; Gao, Hanyu
- Chemical Science, Vol. 11, Issue 40
The thermodynamic scale of inorganic crystalline metastability
journal, November 2016
- Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping
- Science Advances, Vol. 2, Issue 11
Preparation of Esters of Carboxylic and Phosphoric Acid via Quaternary Phosphonium Salts
journal, October 1967
- Mitsunobu, Oyo; Yamada, Masaaki
- Bulletin of the Chemical Society of Japan, Vol. 40, Issue 10
Using a logical model to predict the growth of yeast
journal, February 2008
- Whelan, Ke; King, Rd
- BMC Bioinformatics, Vol. 9, Issue 1
KEGG: Kyoto Encyclopedia of Genes and Genomes
journal, January 2000
- Kanehisa, Minoru; Goto, Susumu
- Nucleic Acids Research, Vol. 28, Issue 1, p. 27-30
EcoCyc: a comprehensive database resource for Escherichia coli
journal, December 2004
- Keseler, Ingrid M.; Collado-Vides, Julio; Gama-Castro, Socorro
- Nucleic Acids Research, Vol. 33, Issue suppl_1, p. D334-D337
Planning chemical syntheses with deep neural networks and symbolic AI
journal, March 2018
- Segler, Marwin H. S.; Preuss, Mike; Waller, Mark P.
- Nature, Vol. 555, Issue 7698
Machine Learning in Computer-Aided Synthesis Planning
journal, April 2018
- Coley, Connor W.; Green, William H.; Jensen, Klavs F.
- Accounts of Chemical Research, Vol. 51, Issue 5
Learning Retrosynthetic Planning through Simulated Experience
journal, May 2019
- Schreck, John S.; Coley, Connor W.; Bishop, Kyle J. M.
- ACS Central Science, Vol. 5, Issue 6
An autonomous organic reaction search engine for chemical reactivity
journal, June 2017
- Dragone, Vincenza; Sans, Victor; Henson, Alon B.
- Nature Communications, Vol. 8, Issue 1
New Materials in Hydrothermal Synthesis
journal, March 2001
- Feng, Shouhua; Xu, Ruren
- Accounts of Chemical Research, Vol. 34, Issue 3
Synthetic organic chemistry driven by artificial intelligence
journal, August 2019
- de Almeida, A. Filipa; Moreira, Rui; Rodrigues, Tiago
- Nature Reviews Chemistry, Vol. 3, Issue 10
Mechanistic insight of KBiQ 2 (Q = S, Se) using panoramic synthesis towards synthesis-by-design
journal, January 2021
- McClain, Rebecca; Malliakas, Christos D.; Shen, Jiahong
- Chemical Science, Vol. 12, Issue 4
Yttrium Manganese Oxide Phase Stability and Selectivity Using Lithium Carbonate Assisted Metathesis Reactions
journal, November 2019
- Todd, Paul K.; Smith, Antoinette M. M.; Neilson, James R.
- Inorganic Chemistry, Vol. 58, Issue 22
In situ studies of a platform for metastable inorganic crystal growth and materials discovery
journal, July 2014
- Shoemaker, D. P.; Hu, Y. -J.; Chung, D. Y.
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 30
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
Active Reaction Control of Cu Redox State Based on Real-Time Feedback from In Situ Synchrotron Measurements
journal, October 2020
- Rakita, Yevgeny; O’Nolan, Daniel; McAuliffe, Rebecca D.
- Journal of the American Chemical Society, Vol. 142, Issue 44
Salt Effects on Li-Ion Exchange Kinetics of Na 2 Mg 2 P 3 O 9 N: Systematic In Situ Synchrotron Diffraction Studies
journal, February 2020
- Cosby, Monty R.; Mattei, Gerard S.; Wang, Yusu
- The Journal of Physical Chemistry C, Vol. 124, Issue 12
Text-mined dataset of inorganic materials synthesis recipes
journal, October 2019
- Kononova, Olga; Huo, Haoyan; He, Tanjin
- Scientific Data, Vol. 6, Issue 1
Opportunities and challenges of text mining in materials research
journal, March 2021
- Kononova, Olga; He, Tanjin; Huo, Haoyan
- iScience, Vol. 24, Issue 3
A universal system for digitization and automatic execution of the chemical synthesis literature
journal, October 2020
- Mehr, S. Hessam M.; Craven, Matthew; Leonov, Artem I.
- Science, Vol. 370, Issue 6512
Machine-learned and codified synthesis parameters of oxide materials
journal, September 2017
- Kim, Edward; Huang, Kevin; Tomala, Alex
- Scientific Data, Vol. 4, Issue 1
Inside Cover: Synergistic N‐Heterocyclic Carbene/Palladium‐Catalyzed Umpolung 1,4‐Addition of Aryl Iodides to Enals (Angew. Chem. Int. Ed. 1/2020)
journal, January 2020
- Yang, Wenjun; Ling, Bo; Hu, Bowen
- Angewandte Chemie International Edition, Vol. 59, Issue 1
The computational support of scientific discovery
journal, September 2000
- Langley, Pat
- International Journal of Human-Computer Studies, Vol. 53, Issue 3