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, 1-14 (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).

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 sodium oxides via the “Cationic potential”, Science, 370, 6517, 708-711 (2020). (†: Equal Contribution)

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, 5, 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).

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, and A. Aspuru-Guzik, On scientific understanding with artificial intelligence, Nature Reviews Physics, 4, 12, 761–769 (2022).

C. Zhao†, Z. Yao†, Q. Wang, H. Li, J. Wang, Y. Lu, J. Cabana, Li, X. Bai, A. Aspuru-Guzik, M. Wagemaker, L. Chen, and Y.-S. Hu, Revealing High Na-Content P2-Type Layered Oxides for Advanced Sodium-Ion Cathodes, Journal of the American Chemical Society, 142, 12, 5742-5750 (2020). (†: Equal Contribution)

Q. Li†, Z. Yao†, E. Lee, Y. Xu, M.M. Thackeray, C. Wolverton, J. Wu, V.P. Dravid, Dynamic imaging of crystalline defects in lithium-manganese oxide electrodes during electrochemical activation to high voltage, Nature Communications, 10, 1692, (2019). (†: Equal Contribution)

Q. Wang†, C. Zhao†, J. Wang†, 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)

Q. Wang, Z. Yao, C. Zhao, T. Verhallen, D. P. Tabor, F. Ooms, F. Kang, A. Aspuru-Guzik, Y.-S. Hu, B. Li, Interface chemistry of an amide electrolyte for highly reversible lithium metal batteries, Nature Communications, 11, 4188, (2020).