| Potential inhibitors for the novel coronavirus (SARS-CoV-2) Y Han, Z Wang, J Ren, Z Wei, J Li Briefings in Bioinformatics 22 (2), 1225-1231, 2021 | 37 | 2021 |
| Deep learning for ultra-fast and high precision screening of energy materials Z Wang, Q Wang, Y Han, Y Ma, H Zhao, A Nowak, J Li Energy Storage Materials 39, 45-53, 2021 | 36 | 2021 |
| A machine learning shortcut for screening the spinel structures of Mg/Zn ion battery cathodes with a high conductivity and rapid ion kinetics J Cai, Z Wang, S Wu, Y Han, J Li Energy Storage Materials 42, 277-285, 2021 | 35 | 2021 |
| Combining the fragmentation approach and neural network potential energy surfaces of fragments for accurate calculation of protein energy Z Wang, Y Han, J Li, X He The Journal of Physical Chemistry B 124 (15), 3027-3035, 2020 | 35 | 2020 |
| Predicting the phase diagram of solid carbon dioxide at high pressure from first principles Y Han, J Liu, L Huang, X He, J Li npj Quantum Materials 4 (1), 10, 2019 | 35 | 2019 |
| Machine learning accelerates quantum mechanics predictions of molecular crystals Y Han, I Ali, Z Wang, J Cai, S Wu, J Tang, L Zhang, J Ren, R Xiao, Q Lu, ... Physics Reports 934, 1-71, 2021 | 32 | 2021 |
| Binding affinity and mechanisms of SARS-CoV-2 variants Y Han, Z Wang, Z Wei, I Schapiro, J Li Computational and structural biotechnology journal 19, 4184-4191, 2021 | 25 | 2021 |
| Harnessing artificial intelligence to holistic design and identification for solid electrolytes Z Wang, X Lin, Y Han, J Cai, S Wu, X Yu, J Li Nano Energy 89, 106337, 2021 | 23 | 2021 |
| An ensemble learning platform for the large-scale exploration of new double perovskites Z Wang, Y Han, X Lin, J Cai, S Wu, J Li ACS Applied Materials & Interfaces 14 (1), 717-725, 2021 | 20 | 2021 |
| Polymer composites containing phase‐change microcapsules displaying deep undercooling exhibit thermal history‐dependent mechanical properties J Liu, JR Streufert, K Mu, T Si, T Han, Y Han, X Lin, J Li, PV Braun Advanced Materials Technologies 5 (10), 2000286, 2020 | 19 | 2020 |
| Vision for energy material design: a roadmap for integrated data-driven modeling Z Wang, Y Han, J Cai, A Chen, J Li Journal of Energy Chemistry 71, 56-62, 2022 | 17 | 2022 |
| Machine learning builds full-QM precision protein force fields in seconds Y Han, Z Wang, Z Wei, J Liu, J Li Briefings in Bioinformatics 22 (6), bbab158, 2021 | 16 | 2021 |
| Unraveling the Anchoring Effect of MXene-Supported Single Atoms as Cathodes for Aluminum–Sulfur Batteries Z Wang, X Zheng, A Chen, Y Han, L Wei, J Li ACS Materials Letters 4 (8), 1436-1445, 2022 | 15 | 2022 |
| MatGPT: A vane of materials informatics from past, present, to future Z Wang, A Chen, K Tao, Y Han, J Li Advanced Materials 36 (6), 2306733, 2024 | 14 | 2024 |
| Computational screening of spinel structure cathodes for Li-ion battery with low expansion and rapid ion kinetics Z Wang, J Cai, Y Han, T Han, A Chen, S Ye, J Liu, J Li Computational Materials Science 204, 111187, 2022 | 13 | 2022 |
| DeepTMC: A deep learning platform to targeted design doped transition metal compounds Z Wang, Y Han, J Cai, S Wu, J Li Energy Storage Materials 45, 1201-1211, 2022 | 12 | 2022 |
| An ensemble learning classifier to discover arsenene catalysts with implanted heteroatoms for hydrogen evolution reaction A Chen, J Cai, Z Wang, Y Han, S Ye, J Li Journal of Energy Chemistry 78, 268-276, 2023 | 11 | 2023 |
| Neural Networks Accelerate the Ab Initio Prediction of Solid–Solid Phase Transitions at High Pressures Y Han, Z Wang, J Li The Journal of Physical Chemistry Letters 12 (1), 132-137, 2020 | 11 | 2020 |
| Ab Initio Prediction of the Phase Transition for Solid Ammonia at High Pressures L Huang, Y Han, J Liu, X He, J Li Scientific Reports 10 (1), 7546, 2020 | 11 | 2020 |
| Molecular structure determination of solid carbon dioxide phase IV at high pressures and temperatures based on Møller‐Plesset perturbation theory Y Han, J Liu, J Li International Journal of Quantum Chemistry 120 (23), e26397, 2020 | 11 | 2020 |
