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RESEARCH PAPER · Applied Physics Reviews · 2022

Toward autonomous materials research: Recent progress and future challenges

Joseph H. Montoya, Muratahan Aykol, Abraham Anapolsky, Chirranjeevi Balaji Gopal, Patrick K. Herring, Jens S. Hummelshøj, Linda Hung, Ha-Kyung Kwon, Daniel Schweigert, Shijing Sun, Santosh K. Suram, Steven B. Torrisi, Amalie Trewartha, Brian D. Storey

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Toward autonomous materials research: Recent progress and future challengesOriginalNew challenges in oxygen reduction catalysis: a consortium retrospective to inform future research53The Measurement Problem in Materials Informatics: When Observing Changes in the System0The Treatment of Absence and Null Results in Materials Machine Learning Literature: A Review Study0Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models7Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models5Autonomous (AI-driven) materials science23Computational discovery of Metal–Organic Frameworks for sustainable energy systems: Open challenges9Networks and interfaces as catalysts for polymer materials innovation10A Framework for the Optimal Selection of High-Throughput Data Collection Workflows by Autonomous Experimentation Systems6What is a minimal working example for a self-driving laboratory?49Conceptual Foundations for Value-Sensitive Design of Materials AI Systems0Integrating autonomy into automated research platforms32Orchestrating nimble experiments across interconnected labs37Realizing the cooking recipe of materials synthesis through large language models14The materials experiment knowledge graph25The Problem of Epistemic Debt in Iterative Materials AI Pipelines0What is missing in autonomous discovery: open challenges for the community44Emerging Trends in Machine Learning: A Polymer Perspective187Early Prediction of Ion Transport Properties in Solid Polymer Electrolytes Using Machine Learning and System Behavior-Based Descriptors of Molecular Dynamics Simulations28Autonomous sputter synthesis of thin film nitrides with composition controlled by Bayesian optimization of optical plasma emission26Review of Low-cost Self-driving Laboratories: The "Frugal Twin" Concept3In Pursuit of the Exceptional: Research Directions for Machine Learning in Chemical and Materials Science99Role of multifidelity data in sequential active learning materials discovery campaigns: case study of electronic bandgap7Accelerated chemical science with AI86A Conceptual Typology of Scientific Harm from Misused Materials AI0A multiobjective closed-loop approach towards autonomous discovery of electrocatalysts for nitrogen reduction19Algorithmic Path Dependency as Scientific Path Dependency: A Conceptual Link0Autonomous laboratories for accelerated materials discovery: a community survey and practical insights33Conceptual Foundations for Regret-Aware Materials AI Systems0Conceptual Models of Trust in Materials AI — Frameworks, Dimensions, and Open Questions0Conceptual Treatments of Causality in Materials Informatics — From Correlation to Intervention: A Review Study0GLAS: an open-source easily expandable Git-based scheduling architecture for integral lab automation3Review of low-cost self-driving laboratories in chemistry and materials science: the “frugal twin” concept93The Problem of Scientific Autonomy in Automated Materials Hypothesis Generation0The Problem of Scientific Friction: When AI Smooths Away Important Conceptual Difficulties0Transforming research laboratories with connected digital twins19Nonlinear optics at epsilon near zero: From origins to new materials61Density Functional Waltz: Molecular Theory of Spin Dynamics19Targeted materials discovery using Bayesian algorithm execution48Autonomous material systems9Transforming science labs into automated factories of discovery55Machine learning in advancing anode materials for Lithium-Ion batteries – A review17Machine learning materials properties with accurate predictions, uncertainty estimates, domain guidance, and persistent online accessibility17A Conceptual Framework for Anticipating Second-Order Effects of Materials AI Deployment0A Theory of Scientific Patience for Time-Conditioned Materials AI Systems0Conceptual Foundations for Scientific Audit Trails in Materials AI Systems0Conceptual Foundations for Scientific Contestability in AI-Driven Materials Decisions0Conceptual Models of the AI-Materials Scientist Interface — From Tool to Collaborator: A Review Study0Science acceleration and accessibility with self-driving labs83Data selection strategies for minimizing measurement time in materials characterization1AI Design for High Entropy Alloys: Progress, Challenges and Future Prospects16Autonomous Synthesis and Inverse Design of Electrochromic Polymers with High Efficiency and Accuracy5The Literature on Ethical Frameworks for Materials AI—From Principles to Practices: A Review Study0The Problem of Scientific Path Abandonment in AI-Guided Materials Research0Acceleration, agency, and foundations: ten influential arXiv directions in AI for materials science (2025)1High-Throughput Electrochemistry Using Scanning Electrochemical Cells4The 2026 thermionic converters roadmap0Polymer informatics: Integrating data‐driven strategies, advanced machine learning, and automated synthesis for next‐generation polymer design2Data-Driven Insights into Ionic Conductivity in High-Dimensional Sodium Battery Electrolytes0The past, present and future of self-driving laboratories5Simple Stacking Ensemble Machine Learning Approach for Vickers Hardness Prediction of Arc Vacuum Melted High-Entropy Alloys0

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  1. New challenges in oxygen reduction catalysis: a consortium retrospective to inform future research

    Energy & Environmental Science · 2022-01-01

    Michaela Burke Stevens, Megha Anand, Melissa E. Kreider, Eliza K. Price, Jose Andres Zamora Zeledon, Liang Wang, Jiayu Peng, Hao Li, John M. Gregoire, Jens S. Hummelshøj, Thomas Francisco Jaramillo, Hongfei Jia, Jens K. Nørskov, Yuriy Román‐Leshkov, Yang Shao‐Horn, Brian D. Storey, Santosh K. Suram, Steven B. Torrisi, Joseph H. Montoya

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  2. The Measurement Problem in Materials Informatics: When Observing Changes in the System

    Journal of Artificial Intelligence for Materials Science · 2022-01-01

    Ravi Kumar, Neha Sharma, Aniket Deshmukh, Arjun Nair, Meera Pillai

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  3. The Treatment of Absence and Null Results in Materials Machine Learning Literature: A Review Study

    Journal of Artificial Intelligence for Materials Science · 2022-01-01

    Nguyen Thanh Huy, Pham Quang Minh, Le Thi Bich

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  4. Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models

    ChemRxiv · 2022-07-19

    Venkateswaran Shekar, Vincent Yu, Benjamin J. Garcia, David Benjamin Gordon, Gemma E. Moran, David M. Blei, Loı̈c M. Roch, Alberto García-Durán, Mansoor Ani Najeeb, Margaret Zeile, Philip W. Nega, Zhi Li, Mina A. Kim, Emory M. Chan, Alexander J. Norquist, Sorelle A. Friedler, Joshua Schrier

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  5. Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models

    ChemRxiv · 2022-07-20

    Venkateswaran Shekar, Vincent Yu, Benjamin J. Garcia, David Benjamin Gordon, Gemma E. Moran, David M. Blei, Loı̈c M. Roch, Alberto García-Durán, Mansoor Ani Najeeb, Margaret Zeile, Philip W. Nega, Zhi Li, Mina A. Kim, Emory M. Chan, Alexander J. Norquist, Sorelle A. Friedler, Joshua Schrier

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  6. Autonomous (AI-driven) materials science

    Applied Physics Reviews · 2022-09-01

    Martin L. Green, Benji Maruyama, Joshua Schrier

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  7. Computational discovery of Metal–Organic Frameworks for sustainable energy systems: Open challenges

    Computers & Chemical Engineering · 2022-10-14

    Xiangyu Yin, Chrysanthos E. Gounaris

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  8. Networks and interfaces as catalysts for polymer materials innovation

    Cell Reports Physical Science · 2022-10-27

    Michael E. Deagen, Dylan J. Walsh, Debra J. Audus, Kenneth Kroenlein, Juan Pablo, Kaoru Aou, Kyle Chard, Klavs F. Jensen, Bradley D. Olsen

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  9. A Framework for the Optimal Selection of High-Throughput Data Collection Workflows by Autonomous Experimentation Systems

    Integrating materials and manufacturing innovation · 2022-10-31

    Rohan Casukhela, Sriram Vijayan, Joerg Ralf Jinschek, Stephen R. Niezgoda

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  10. What is a minimal working example for a self-driving laboratory?

    Matter · 2022-12-01

    Sterling G. Baird, Taylor D. Sparks

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  11. Conceptual Foundations for Value-Sensitive Design of Materials AI Systems

    Journal of Artificial Intelligence for Materials Science · 2023-01-01

    Claire Dupont, Julien Martin

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  12. Integrating autonomy into automated research platforms

    Digital Discovery · 2023-01-01

    Richard B. Canty, Brent A. Koscher, Matthew A. McDonald, Klavs F. Jensen

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  13. Orchestrating nimble experiments across interconnected labs

    Digital Discovery · 2023-01-01

    Dan Guevarra, Kevin Kan, Yungchieh Lai, Ryan J. R. Jones, Lan Zhou, Phillip Donnelly, Matthias Hermann Richter, Helge Sören Stein, John M. Gregoire

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  14. Realizing the cooking recipe of materials synthesis through large language models

    Journal of Materials Chemistry A · 2023-01-01

    Jaydeep Thik, Siwen Wang, Chuhong Wang, Hadi Mansourifar, Honghong Lin, Keiichi Okubo, Chen Ling

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  15. The materials experiment knowledge graph

    Digital Discovery · 2023-01-01

    Michael J. Statt, Brian A. Rohr, Dan Guevarra, Ja'Nya Breeden, Santosh K. Suram, John M. Gregoire

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  16. The Problem of Epistemic Debt in Iterative Materials AI Pipelines

    Journal of Artificial Intelligence for Materials Science · 2023-01-01

    Bruno Martins, Lucas Pereira, Renata Azevedo, Pedro Costa

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  17. What is missing in autonomous discovery: open challenges for the community

    Digital Discovery · 2023-01-01

    Phillip M. Maffettone, Pascal Friederich, Sterling G. Baird, Ben J. Blaiszik, Keith A. Brown, Stuart I. Campbell, Orion Cohen, Rebecca L. Davis, Ian T Foster, Navid Haghmoradi, Mark Hereld, Howie Joress, Nicole Jung, Ha-Kyung Kwon, Gabriella Pizzuto, Jacob Rintamaki, Casper Steinmann, Luca Torresi, Shijing Sun

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  18. Emerging Trends in Machine Learning: A Polymer Perspective

    ACS Polymers Au · 2023-01-18

    Tyler B. Martin, Debra J. Audus

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  19. Early Prediction of Ion Transport Properties in Solid Polymer Electrolytes Using Machine Learning and System Behavior-Based Descriptors of Molecular Dynamics Simulations

    Macromolecules · 2023-06-23

    Arash Khajeh, Daniel Schweigert, Steven B. Torrisi, Linda Hung, Brian D. Storey, Ha-Kyung Kwon

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  20. Autonomous sputter synthesis of thin film nitrides with composition controlled by Bayesian optimization of optical plasma emission

    APL Materials · 2023-07-01

    Davi Fébba, Kevin R. Talley, Kendal Johnson, Stephen T. Schaefer, Sage R. Bauers, John S. Mangum, Rebecca W. Smaha, Andriy Zakutayev

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  21. Review of Low-cost Self-driving Laboratories: The "Frugal Twin" Concept

    ChemRxiv · 2023-09-07

    Stanley Lo, Sterling G. Baird, Joshua Schrier, Ben J. Blaiszik, Sergei V. Kalinin, Helen Tran, Taylor D. Sparks, Alán Aspuru‐Guzik

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  22. In Pursuit of the Exceptional: Research Directions for Machine Learning in Chemical and Materials Science

    Journal of the American Chemical Society · 2023-09-27

    Joshua Schrier, Alexander J. Norquist, Tonio Buonassisi, Jakoah Brgoch

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  23. Role of multifidelity data in sequential active learning materials discovery campaigns: case study of electronic bandgap

    Machine Learning Science and Technology · 2023-12-01

    Ryan M. Jacobs, Philip E. Goins, Dane D. Morgan

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  24. Accelerated chemical science with AI

    Digital Discovery · 2023-12-06

    Seoin Back, Alán Aspuru‐Guzik, Michele Ceriotti, Ganna Gryn’ova, Bartosz A. Grzybowski, Geun Ho Gu, Jason E. Hein, Kedar Hippalgaonkar, Rodrigo Hormázabal, Yousung Jung, Seonah Kim, Woo Youn Kim, Seyed Mohamad Moosavi, Juhwan Noh, Chang-Young Park, Joshua Schrier, Philippe Schwaller, Koji Tsuda, Tejs Vegge, O. Anatole von Lilienfeld, Aron Walsh

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  25. A Conceptual Typology of Scientific Harm from Misused Materials AI

    Journal of Artificial Intelligence for Materials Science · 2024-01-01

    Chinedu Okafor, Amina Bello

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  26. A multiobjective closed-loop approach towards autonomous discovery of electrocatalysts for nitrogen reduction

    Digital Discovery · 2024-01-01

    Lance Kavalsky, Vinay I. Hegde, Bryce Meredig, Venkatasubramanian Viswanathan

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  27. Algorithmic Path Dependency as Scientific Path Dependency: A Conceptual Link

    Journal of Artificial Intelligence for Materials Science · 2024-01-01

    Ahmed Benali, Karim Boudiaf, Samir Touati

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  28. Autonomous laboratories for accelerated materials discovery: a community survey and practical insights

    Digital Discovery · 2024-01-01

    Linda Hung, Joyce A. Yager, Danielle R. Monteverde, Dave Baiocchi, Ha-Kyung Kwon, Shijing Sun, Santosh K. Suram

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  29. Conceptual Foundations for Regret-Aware Materials AI Systems

    Journal of Artificial Intelligence for Materials Science · 2024-01-01

    Sven Larsson, Erik Johansson, Anna Nilsson

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  30. Conceptual Models of Trust in Materials AI — Frameworks, Dimensions, and Open Questions

    Journal of Artificial Intelligence for Materials Science · 2024-01-01

    Victor Santos, Rafael Costa, Bruno Teixeira

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  31. Conceptual Treatments of Causality in Materials Informatics — From Correlation to Intervention: A Review Study

    Journal of Artificial Intelligence for Materials Science · 2024-01-01

    Anna Kowalska, Piotr Nowak, Tomasz Zielinski, Katarzyna Mazur

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  32. GLAS: an open-source easily expandable Git-based scheduling architecture for integral lab automation

    Digital Discovery · 2024-01-01

    Jean-Charles Cousty, Tanguy Cavagna, Alec Schmidt, Edy Mariano, Keyan Villat, Florian de Nanteuil, Pascal Miéville

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  33. Review of low-cost self-driving laboratories in chemistry and materials science: the “frugal twin” concept

    Digital Discovery · 2024-01-01

    Stanley Lo, Sterling G. Baird, Joshua Schrier, Ben J. Blaiszik, Nessa Carson, Ian T Foster, Andrés Aguilar‐Granda, Sergei V. Kalinin, Benji Maruyama, Maria Politi, Helen Tran, Taylor D. Sparks, Alán Aspuru‐Guzik

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  34. The Problem of Scientific Autonomy in Automated Materials Hypothesis Generation

    Journal of Artificial Intelligence for Materials Science · 2024-01-01

    Maria Clara Chagas Da Silva, Joao Pereira

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  35. The Problem of Scientific Friction: When AI Smooths Away Important Conceptual Difficulties

    Journal of Artificial Intelligence for Materials Science · 2024-01-01

    Emily Johnson, Robert Payne 1818-1895 Smith, Laura Brown, Kevin Miller

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  36. Transforming research laboratories with connected digital twins

    Nexus · 2024-02-05

    Simon D. Rihm, Jiaru Bai, Aleksandar Kondinski, Sebastian Mosbach, Jethro Akroyd, Markus Kraft

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  37. Nonlinear optics at epsilon near zero: From origins to new materials

    Applied Physics Reviews · 2024-03-01

    Dhruv Fomra, Adam R. Ball, Samprity Saha, Jingwei Wu, Md. Sojib, Amit Kumar Agrawal, Henri J. Lezec, Nathaniel Kinsey

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  38. Density Functional Waltz: Molecular Theory of Spin Dynamics

    Journal of Physics & Optics Sciences · 2024-03-20

    Subhasis Roy, Jyoti Bhattacharjee

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  39. Targeted materials discovery using Bayesian algorithm execution

    npj Computational Materials · 2024-07-18

    Sathya R. Chitturi, Akash Ramdas, Yue Wu, Brian A. Rohr, Stefano Ermon, Jennifer A. Dionne, Felipe H. da Jornada, Mike Dunne, Christopher J. Tassone, Willie Neiswanger, Daniel F. Ratner

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  40. Autonomous material systems

    MRS Bulletin · 2024-10-01

    Cameron A. Aubin, Philip R. Buskohl, Richard A. Vaia, Robert F. Shepherd

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  41. Transforming science labs into automated factories of discovery

    Science Robotics · 2024-10-23

    Angelos Angelopoulos, James F. Cahoon, Ron Alterovitz

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  42. Machine learning in advancing anode materials for Lithium-Ion batteries – A review

    Inorganic Chemistry Communications · 2024-11-19

    Mohammad Aminul Islam, Zahid Ahsan, Mustafizur Rahman, Md. Ibrahim Abdullah, Masud Rana, Nayem Hossain, Mohammad Assaduzzaman Chowdhury

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  43. Machine learning materials properties with accurate predictions, uncertainty estimates, domain guidance, and persistent online accessibility

    Machine Learning Science and Technology · 2024-12-01

    Ryan M. Jacobs, Lane E. Schultz, Aristana Scourtas, K. J. Schmidt, Owen Price-Skelly, Will Engler, Ian T Foster, Ben J. Blaiszik, Paul M. Voyles, Dane D. Morgan

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  44. A Conceptual Framework for Anticipating Second-Order Effects of Materials AI Deployment

    Journal of Artificial Intelligence for Materials Science · 2025-01-01

    Khaled Mahfouz, Rania Abdelaziz, Sherif Adel, Dina Mostafa, Tamer Nabil, Reem Saad

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  45. A Theory of Scientific Patience for Time-Conditioned Materials AI Systems

    Journal of Artificial Intelligence for Materials Science · 2025-01-01

    Anna Svensson, Erik Lindberg

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  46. Conceptual Foundations for Scientific Audit Trails in Materials AI Systems

    Journal of Artificial Intelligence for Materials Science · 2025-01-01

    Luis Herrera, Daniela Rojas, Andres Castro

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  47. Conceptual Foundations for Scientific Contestability in AI-Driven Materials Decisions

    Journal of Artificial Intelligence for Materials Science · 2025-01-01

    Mohammed Al-Farsi, Salim Al-Harthy, Nasser Al-Rawahi

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  48. Conceptual Models of the AI-Materials Scientist Interface — From Tool to Collaborator: A Review Study

    Journal of Artificial Intelligence for Materials Science · 2025-01-01

    Elena Petrova, Ivan Georgiev, Nikolay Stoyanov, Petar Kolev

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  49. Science acceleration and accessibility with self-driving labs

    Nature Communications · 2025-04-24

    Richard B. Canty, Jeffrey A. Bennett, Keith A. Brown, Tonio Buonassisi, Sergei V. Kalinin, John R. Kitchin, Benji Maruyama, R. G. Moore, Joshua Schrier, Martin T. Seifrid, Shijing Sun, Tejs Vegge, Milad Abolhasani

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  50. Data selection strategies for minimizing measurement time in materials characterization

    Scientific Reports · 2025-04-30

    Alexander Liehr, Kristina Dingel, Daniel Kottke, Sebastian Degener, David Meier, Bernhard Sick, Thomas Niendorf

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