Q. Wang†, Z. Yao†, J. Wang, H. Guo, C. Li, D. Zhou, X. Bai, H. Li, B. Li, M. Wagemaker, C. Zhao, Chemical short-range disorder in lithium oxide cathodes, Nature, 629, 341–347 (2024). (†: Equal Contribution)

Z. Yao, Y. Lum, A. Johnston, L. M. Mejia-Mendoza, X. Zhou, Y. Wen, A. Aspuru-Guzik, E. Sargent, Z.W. Seh, Machine Learning for a Sustainable Energy Future, Nature Reviews Materials, 8, 201–215 (2022). (*: Corresponding author)

M. Krenn, R. Pollice, S. Y. Guo, M. Aldeghi, A. Cervera-Lierta, P. Friederich, G. dos Passos Gomes, F. Hase, A. Jinich, A. Nigam, Z. Yao, A. Aspuru-Guzik, On scientific understanding with artificial intelligence, Nature Reviews Physics, 4, 12, 761–769 (2022).

Z. Yao, B. Sánchez-Lengeling, N. S. Bobbitt, B. J. Bucior, S. G. H. Kumar, S. P. Collins, T. Burns, T. K. Woo, O. K. Farha, R. Q. Snurr, A. Aspuru-Guzik, Inverse design of nanoporous crystalline reticular materials with deep generative models, Nature Machine Intelligence, 3, 76–86 (2021). (*: Corresponding author)

C. Zhao†, Q. Wang†, Z. Yao†, B. Sánchez-Lengeling, J. Wang, X. Bai, B. Li, A. Aspuru-Guzik, M. Wagemaker, L. Chen, Y.-S. Hu, Rational design of layered oxide materials for sodium-ion batteries, Science, 370, 6517, 708–711 (2020). (†: Equal Contribution)

Z. Yao, V. Hegde, A. Aspuru-Guzik, C. Wolverton, Discovery of the calcium-metal alloy anodes for reversible Ca-ion batteries, Advanced Energy Materials, 9, 1802994 (2019).

Z. Yao, S. Kim, J. He, V. I. Hegde, C. Wolverton, Interplay of Cation and Anion Redox in Li4Mn2O5 Material and Prediction of Improved Li4(Mn,M)2O5 Cathodes for Li-ion Batteries. Science Advances, 4, eaao6754 (2018).

C. Zhan†, Z. Yao†, J. Lu, L. Ma, V. Maroni, L. Li, E. Lee, E. E. Alp, T. Wu, J. Wen, Y. Ren, C. S. Johnson, M. M. Thackeray, M. Chan, C. Wolverton, K. Amine, Enabling the High Capacity of Lithium-rich Anti-fluorite Lithium Iron Oxide by Simultaneous Anionic and Cationic Redox, Nature Energy, 2, 963–971 (2017). (†: Equally contribution, Featured Article).

P. Liu, N. Sun, J. Su, Y. Wang, Z. Peng, S. Chen, P. Papangelakis, A. Ozden, R. Miao, Y. Xu, J. Zeng, H. Wang, H. Liu, Y. Zhao, S. Shi, M. Shakouri, H. Liang, H. Zhang, Y. Hu, Z. Yao*, D. Sinton, J. Li*, Facilitating ethanol electrosynthesis through cross-coupling of CO and CHx via C-O cleavage, Nature Synthesis, (2025). (*: Corresponding author)

Q. Wang†, C. Zhao†, Z. Yao†, S. Wang, S. G. H. Kumar, S. Ganapathy, S. Eustace, X. Bai, B. Li, M. Wagemaker, High Entropy Liquid Electrolytes for Lithium Batteries, Nature Communications, 14, 440 (2023). (†: Equal Contribution)