| Breaking adsorption-energy scaling limitations of electrocatalytic nitrate reduction on intermetallic CuPd nanocubes by machine-learned insights Q Gao, HS Pillai, Y Huang, S Liu, Q Mu, X Han, Z Yan, H Zhou, Q He, ... Nature Communications 13 (1), 2338, 2022 | 163 | 2022 |
| Band gap and band alignment prediction of nitride-based semiconductors using machine learning Y Huang, C Yu, W Chen, Y Liu, C Li, C Niu, F Wang, Y Jia Journal of Materials Chemistry C 7 (11), 3238-3245, 2019 | 71 | 2019 |
| Pressure-induced band structure evolution of halide perovskites: A first-principles atomic and electronic structure study Y Huang, L Wang, Z Ma, F Wang The Journal of Physical Chemistry C 123 (1), 739-745, 2018 | 63 | 2018 |
| Bayesian-optimization-assisted discovery of stereoselective aluminum complexes for ring-opening polymerization of racemic lactide X Wang, Y Huang (co-first), X Xie, Y Liu, Z Huo, M Lin, H Xin, R Tong Nature Communications 14 (1), 3647, 2023 | 12 | 2023 |
| Prediction of a new direct-gap silicon phase: T36 silicon CX Zhao, Y Huang, JQ Wang, CY Niu, Y Jia Physics Letters A 383 (28), 125903, 2019 | 7 | 2019 |
| Dependency of sliding friction for two-dimensional systems on electronegativity J Wang, A Tiwari, J Gao, Y Huang, Y Jia, BNJ Persson Physical Review B 105 (16), 165431, 2022 | 5 | 2022 |
| Interpretable Machine Learning for Catalytic Materials Design toward Sustainability H Xin, T Mou, HS Pillai, SH Wang, Y Huang Accounts of Materials Research 5 (1), 22-34, 2023 | 3 | 2023 |
| Recent Advances and Fundamental Challenges in Computational Modeling of Electrocatalytic Ammonia Oxidation R Perez, Y Huang (co-first), HS Pillai, H Xin ACS ES&T Engineering, 2023 | 1 | 2023 |
| Computational and Data-Driven Design of Perturbed Metal Sites for Catalytic Transformations Y Huang Virginia Tech, 2024 | | 2024 |
| Explainable AI for optimizing oxygen reduction on Pt monolayer core–shell catalysts N Omidvar, SH Wang, Y Huang, HS Pillai, A Athawale, S Wang, ... Electrochemical Science Advances, e202300028, 2024 | | 2024 |
| Infusing Theory into Deep Learning for Interpretable Stability Prediction of Transition Metal Alloys Y Huang, SH Wang, H Xin 2022 AIChE Annual Meeting, 2022 | | 2022 |
| Ab initio machine learning for accelerating catalytic materials discovery Y Huang, H Xin | | 2021 |
