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Bulletin of Chinese Academy of Sciences (Chinese Version)

Keywords

artificial intelligence, materials innovation, systematic layout

Abstract

Materials innovation has long been constrained by vast design spaces, complex processing routes, lengthy validation cycles, and difficulties in engineering translation. Traditional research and development models, which mainly rely on accumulated experience, theoretical deduction, and experimental trial and error, have become increasingly insufficient to meet the demand for rapid breakthroughs in critical materials. In recent years, artificial intelligence has been increasingly integrated into materials design, synthesis, and processing, characterization, evaluation, optimization, and application feedback, promoting the transformation of materials innovation from experience-driven exploration to data-driven development and from discrete trial and error to closed-loop optimization. Based on an analysis of the evolution of materials science research paradigms and technological innovation paradigms, this study proposes a three-level implementation framework for artificial intelligence-enabled materials innovation, namely, “capability foundation—application expansion—industrial deepening”. It further examines the development trends, major challenges, and system-level layout directions in this field. Overall, artificial intelligence-enabled materials innovation is currently in a transitional stage from proof of concept to systematic application. Front-end links such as materials property prediction, candidate screening, inverse design, and literature-based knowledge extraction have developed rapidly, whereas complex materials synthesis, experimental validation, service performance prediction, pilot-scale scale-up, and industrial process embedding remain major bottlenecks. In the future, it is necessary to promote coordinated development across the three implementation levels under the guidance of critical materials tasks, strengthen the innovation chain through synthesis validation, service performance prediction, and pilot-scale scale-up, and support large-scale expansion through platform-based and standardized systems.

First page

1115

Last Page

1126

Language

Chinese

Publisher

Bulletin of Chinese Academy of Sciences

References

[1] Schmidt J, Marques M R G, Botti S, et al. Recent advances and applications of machine learning in solid-state materials science. NPJ Computational Materials, 2019, 5: 83.

[2] Butler K T, Davies D W, Cartwright H, et al. Machine learning for molecular and materials science. Nature, 2018, 559: 547-555.

[3] Wang A Y-T, Murdock R J, Kauwe S K, et al. Machine learning for materials scientists: An introductory guide toward best practices. Chemistry of Materials, 2020, 32(12): 4954-4965.

[4] Himanen L, Geurts A, Foster A S, et al. Data-driven materials science: Status, challenges, and perspectives. Advanced Science, 2019, 6(21): 1900808.

[5] Zunger A. Beware of plausible predictions of fantasy materials. Nature, 2019, 566: 447-449.

[6] Xie T, Grossman J C. Crystal graph convolutional neural networks for an accurate and interpretable prediction of material properties. Physical Review Letters, 2018, 120(14): 145301.

[7] Chen C, Ye W, Zuo Y, et al. Graph networks as a universal machine learning framework for molecules and crystals. Chemistry of Materials, 2019, 31(9): 3564-3572.

[8] Merchant A, Batzner S, Schoenholz S S, et al. Scaling deep learning for materials discovery. Nature, 2023, 624: 80-85.

[9] MacLeod B P, Parlane F G L, Morrissey T D, et al. Self-driving laboratory for accelerated discovery of thin-film materials. Science Advances, 2020, 6(20): eaaz8867.

[10] Szymanski N J, Rendy B, Fei Y, et al. An autonomous laboratory for the accelerated synthesis of novel materials. Nature, 2023, 624: 86-91.

[11] Burger B, Maffettone P M, Gusev V V, et al. A mobile robotic chemist. Nature, 2020, 583: 237-241.

[12] Tshitoyan V, Dagdelen J, Weston L, et al. Unsupervised word embeddings capture latent knowledge from materials science literature. Nature, 2019, 571: 95-98.

[13] Kononova O, Huo H, He T, et al. Text-mined dataset of inorganic materials synthesis recipes. Scientific Data, 2019, 6: 203.

[14] Karniadakis G E, Kevrekidis I G, Lu L, et al. Physics-informed machine learning. Nature Reviews Physics, 2021, 3: 422-440.

[15] Agrawal A, Choudhary A. Perspective: Materials informatics and big data: Realization of the “fourth paradigm” of science in materials science. APL Materials, 2016, 4(5): 053208.

[16] Sanchez-Lengeling B, Aspuru-Guzik A. Inverse molecular design using machine learning: Generative models for matter engineering. Science, 2018, 361: 360-365.

[17] Noh J, Kim J, Stein H S, et al. Inverse design of solid-state materials via a continuous representation. Matter, 2019, 1(5): 1370-1384.

[18] Deng B, Zhong P, Jun K, et al. CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling. Nature Machine Intelligence, 2023, 5: 1031-1041.

[19] Häse F, Roch L M, Aspuru-Guzik A. Next-generation experimentation with self-driving laboratories. Trends in Chemistry, 2019, 1(3): 282-291.

[20] Attia P M, Grover A, Jin N, et al. Closed-loop optimization of fast-charging protocols for batteries with machine learning. Nature, 2020, 578: 397-402.

[21] Severson K A, Attia P M, Jin N, et al. Data-driven prediction of battery cycle life before capacity degradation. Nature Energy, 2019, 4: 383-391.

[22] Bush V. Science, the Endless Frontier. Washington DC: United States Government Printing Office, 1945.

[23] Kline S J, Rosenberg N. An overview of innovation// Landau R, Rosenberg N, eds. The Positive Sum Strategy: Harnessing Technology for Economic Growth. Washington DC: National Academy Press, 1986: 275-305.

[24] Lundvall B-Å. National Systems of Innovation: Towards a Theory of Innovation and Interactive Learning. London: Pinter Publishers, 1992.

[25] Mazzucato M. Mission Economy: A Moonshot Guide to Changing Capitalism. London: Allen Lane, 2021.

[26] Tao F, Zhang H, Liu A, et al. Digital twin in industry: State-of-the-art. IEEE Transactions on Industrial Informatics, 2019, 15(4): 2405-2415.

[27] Khan A A, Moyne J R, Tilbury D M. Virtual metrology and feedback control for semiconductor manufacturing processes using recursive partial least squares. Journal of Process Control, 2008, 18(10): 961-974.

[28] Lombardo T, Duquesnoy M, El-Bouysidy H, et al. Artificial intelligence applied to battery research: Hype or reality?. Chemical Reviews, 2022, 122(12): 10899-10969.

[29] Wu B, Widanage W D, Yang S, et al. Battery digital twins: Perspectives on the fusion of models, data and artificial intelligence for smart battery management systems. Energy and AI, 2020, 1: 100016.

[30] National Science and Technology Council. Materials Genome Initiative for Global Competitiveness. Washington DC: Executive Office of the President, 2011.

[31] Commission European. Advanced Materials for Industrial Leadership. Brussels: European Commission, 2024.

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