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Accelerating the discovery of materials for clean energy in the era of smart automation
Open accessAbstract
The discovery and development of novel materials in the field of energy are essential to accelerate the transition to a low-carbon economy. Bringing recent technological innovations in automation, robotics and computer science together with current approaches in chemistry, materials synthesis and characterization will act as a catalyst for revolutionizing traditional research and development in both industry and academia. This Perspective provides a vision for an integrated artificial intelligence approach towards autonomous materials discovery, which, in our opinion, will emerge within the next 5 to 10 years. The approach we discuss requires the integration of the following tools, which have already seen substantial development to date: high-throughput virtual screening, automated synthesis planning, automated laboratories and machine learning algorithms. In addition to reducing the time to deployment of new materials by an order of magnitude, this integrated approach is expected to lower the cost associated with the initial discovery. Thus, the price of the final products (for example, solar panels, batteries and electric vehicles) will also decrease. This in turn will enable industries and governments to meet more ambitious targets in terms of reducing greenhouse gas emissions at a faster pace. The discovery and development of advanced materials are imperative for the clean energy sector. We envision that a closed-loop approach, which combines high-throughput computation, artificial intelligence and advanced robotics, will sizeably reduce the time to deployment and the costs associated with materials development.
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Cites
LeCun, Y., Bengio, Y., & Hinton, G. (2015) · Nature · doi:10.1038/nature14539 · Cited by 84,126
Dermatologist-level classification of skin cancer with deep neural networks
Esteva, A., Kuprel, B., Novoa, R. A., Ko, J., Swetter, S. M., Blau, H. M., & Thrun, S. (2017) · Nature · doi:10.1038/nature21056 · Cited by 14,362
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., et al. (2013) · APL Materials · doi:10.1063/1.4812323 · Cited by 13,094
Self-citationUniversality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
Man, I. C., Su, H., Calle‐Vallejo, F., Hansen, H. A., Martínez, J. I., Inoglu, N. G., Kitchin, J., Jaramillo, T. F., Nørskov, J. K., & Rossmeisl, J. (2011) · ChemCatChem · doi:10.1002/cctc.201000397 · Cited by 4,769
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
Greeley, J., Jaramillo, T. F., Bonde, J., Chorkendorff, I., & Nørskov, J. K. (2006) · Nature Materials · doi:10.1038/nmat1752 · Cited by 4,097
New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces
Kuhl, K. P., Cave, E. R., Abram, D. N., & Jaramillo, T. F. (2012) · Energy & Environmental Science · doi:10.1039/c2ee21234j · Cited by 3,160
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
Gómez-Bombarelli, R., Wei, J. N., Duvenaud, D., Hernández-Lobato, J. M., Sánchez-Lengeling, B., Sheberla, D., Aguilera-Iparraguirre, J., Hirzel, T. D., Adams, R. P., & Aspuru-Guzik, A. (2018) · ACS Central Science · doi:10.1021/acscentsci.7b00572 · Cited by 3,106
Self-citationThackeray, M. M., Wolverton, C., & Isaacs, E. D. (2012) · Energy & Environmental Science · doi:10.1039/c2ee21892e · Cited by 2,515
The high-throughput highway to computational materials design
Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053
Machine Learning: An Applied Econometric Approach
Mullainathan, S., & Spiess, J. (2017) · Journal of Economic Perspectives · doi:10.1257/jep.31.2.87 · Cited by 1,989
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Scaling deep learning for materials discovery
Merchant, A., Batzner, S., Schoenholz, S. S., Aykol, M., Cheon, G., & Cubuk, E. D. (2023) · Nature · doi:10.1038/s41586-023-06735-9 · Cited by 1,527
Self-citationBurger, B., Maffettone, P. M., Gusev, V. V., Aitchison, C. M., Bai, Y., Wang, X., Li, X., Alston, B. M., Li, B., Clowes, R., et al. (2020) · Nature · doi:10.1038/s41586-020-2442-2 · Cited by 1,516
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Attia, P. M., Grover, A., Jin, N., Severson, K. A., Markov, T. M., Liao, Y.-H., Chen, M. H., Cheong, B., Perkins, N., Yang, Z., et al. (2020) · Nature · doi:10.1038/s41586-020-1994-5 · Cited by 1,180
Self-citationMuratov, E. N., Bajorath, J., Sheridan, R. P., Tetko, I. V., Filimonov, D., Poroikov, V., Oprea, T. I., Baskin, I. I., Varnek, A., Roitberg, A., et al. (2020) · Chemical Society Reviews · doi:10.1039/d0cs00098a · Cited by 913
Self-citationPredicting the state of charge and health of batteries using data-driven machine learning
Ng, M.-F., Zhao, J., Yan, Q., Conduit, G. J., & Seh, Z. W. (2020) · Nature Machine Intelligence · doi:10.1038/s42256-020-0156-7 · Cited by 793
Accelerated discovery of stable lead-free hybrid organic-inorganic perovskites via machine learning
Lu, S., Zhou, Q., Ouyang, Y., Guo, Y., Li, Q., & Wang, J. (2018) · Nature Communications · doi:10.1038/s41467-018-05761-w · Cited by 725
Deep learning for molecular design—a review of the state of the art
Elton, D. C., Boukouvalas, Z., Fuge, M. D., & Chung, P. W. (2019) · Molecular Systems Design & Engineering · doi:10.1039/c9me00039a · Cited by 683
Machine Learning for Catalysis Informatics: Recent Applications and Prospects
Toyao, T., Maeno, Z., Takakusagi, S., Kamachi, T., Takigawa, I., & Shimizu, K.-I. (2020) · ACS Catalysis · doi:10.1021/acscatal.9b04186 · Cited by 617
A Critical Review of Machine Learning of Energy Materials
Chen, C., Zuo, Y., Ye, W., Li, X., Deng, Z., & Ong, S. P. (2020) · Advanced Energy Materials · doi:10.1002/aenm.201903242 · Cited by 609
Opportunities and Challenges for Machine Learning in Materials Science
Morgan, D., & Jacobs, R. (2020) · Annual Review of Materials Research · doi:10.1146/annurev-matsci-070218-010015 · Cited by 549
Pyzer-Knapp, E. O., Pitera, J. W., Staar, P. W. J., Takeda, S., Laino, T., Sanders, D. P., Sexton, J., Smith, J. R., & Curioni, A. (2022) · npj Computational Materials · doi:10.1038/s41524-022-00765-z · Cited by 465
Emerging materials intelligence ecosystems propelled by machine learning
Batra, R., Song, L., & Ramprasad, R. (2020) · Nature Reviews Materials · doi:10.1038/s41578-020-00255-y · Cited by 446
Next-Generation Experimentation with Self-Driving Laboratories
Häse, F., Roch, L. M., & Aspuru-Guzik, A. (2019) · Trends in Chemistry · doi:10.1016/j.trechm.2019.02.007 · Cited by 426
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Oviedo, F., Ren, Z., Sun, S., Settens, C., Liu, Z., Hartono, N. T. P., Ramasamy, S., DeCost, B. L., Tian, S. I. P., Romano, G., et al. (2019) · npj Computational Materials · doi:10.1038/s41524-019-0196-x · Cited by 327
Machine learning for renewable energy materials
Gu, G. H., Noh, J., Kim, I., & Jung, Y. (2019) · Journal of Materials Chemistry A · doi:10.1039/c9ta02356a · Cited by 311
Janet, J. P., Ramesh, S., Duan, C., & Kulik, H. J. (2020) · ACS Central Science · doi:10.1021/acscentsci.0c00026 · Cited by 200
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Li, Z., Najeeb, M. A., Alves, L., Sherman, A. Z., Shekar, V., Cruz Parrilla, P., Pendleton, I. M., Wang, W., Nega, P. W., Zeller, M., et al. (2020) · Chemistry of Materials · doi:10.1021/acs.chemmater.0c01153 · Cited by 187
Nobel Turing Challenge: creating the engine for scientific discovery
Kitano, H. (2021) · npj Systems Biology and Applications · doi:10.1038/s41540-021-00189-3 · Cited by 149
Autonomous Molecular Design: Then and Now
Dimitrov, T., Kreisbeck, C., Becker, J. S., Aspuru-Guzik, A., & Saikin, S. K. (2019) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.9b01226 · Cited by 103
Self-citationThe future of self-driving laboratories: from human in the loop interactive AI to gamification
Hysmith, H., Foadian, E., Padhy, S. P., Kalinin, S. V., Moore, R. G., Ovchinnikova, O. S., & Ahmadi, M. (2024) · Digital Discovery · doi:10.1039/d4dd00040d · Cited by 103
Cai, X., Zhang, Y., Shi, Z., Chen, Y., Xia, Y., Yu, A., Xu, Y., Xie, F., Shao, H., Zhu, H., et al. (2022) · Advanced Science · doi:10.1002/advs.202103648 · Cited by 84
Zhang, Y., Chang, K., Ogunlade, B., Herndon, L., Tadesse, L. F., Kirane, A. R., & Dionne, J. A. (2024) · ACS Nano · doi:10.1021/acsnano.4c04282 · Cited by 83
Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions
Taylor, M. G., Yang, T., Lin, S., Nandy, A., Janet, J. P., Duan, C., & Kulik, H. J. (2020) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.0c01458 · Cited by 81
Saikin, S. K., Kreisbeck, C., Sheberla, D., Becker, J. S., & Aspuru-Guzik, A. (2019) · Expert Opinion on Drug Discovery · doi:10.1080/17460441.2019.1546690 · Cited by 63
Self-citationLe Corre, V. M., Sherkar, T. S., Koopmans, M., & Koster, L. J. A. (2021) · Cell Reports Physical Science · doi:10.1016/j.xcrp.2021.100346 · Cited by 61
Deep learning metal complex properties with natural quantum graphs
Kneiding, H., Lukin, R., Lang, L., Reine, S., Pedersen, T. B., De Bin, R., & Balcells, D. (2023) · Digital Discovery · doi:10.1039/d2dd00129b · Cited by 61
Will AI accelerate or delay the race to net-zero emissions?
Luers, A., Koomey, J., Masanet, E., Gaffney, O., Creutzig, F., Lavista Ferres, J., & Horvitz, E. (2024) · Nature · doi:10.1038/d41586-024-01137-x · Cited by 45
Studies on the regularity of perovskite formation via machine learning
Li, L., Tao, Q., Xu, P., Yang, X., Lu, W., & Li, M. (2021) · Computational Materials Science · doi:10.1016/j.commatsci.2021.110712 · Cited by 35
Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts
Mai, H., Le, T. C., Hisatomi, T., Chen, D., Domen, K., Winkler, D. A., & Caruso, R. A. (2021) · iScience · doi:10.1016/j.isci.2021.103068 · Cited by 32
Chen, H., Fu, W., Geng, Z., Zeng, J., & Yang, B. (2021) · Journal of Materials Chemistry A · doi:10.1039/d0ta11295j · Cited by 25
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Metadata
- Authors
- Tabor, D. P., Roch, L. M., Saikin, S. K., Kreisbeck, C., Sheberla, D., Montoya, J. H., Dwaraknath, S., Aykol, M., Ortiz, C., Tribukait, H., Amador-Bedolla, C., Brabec, C. J., Maruyama, B., Persson, K. A., & Aspuru-Guzik, A.
- Venue
- Nature Reviews Materials
- Published
- 2018-04-26
- Volume
- 3
- Issue
- 5
- Pages
- 5-20
- ISSN
- 2058-8437 (ISSN-L)
- OpenAlex
- W2799915630
- Cited by
- 776
- References
- 31
- FWCI
- 2.91
- Type
- journal article
- Language
- en
- Open access
- hybrid
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