| Prediction errors of molecular machine learning models lower than hybrid DFT error FA Faber, L Hutchison, B Huang, J Gilmer, SS Schoenholz, GE Dahl, ... Journal of chemical theory and computation 13 (11), 5255-5264, 2017 | 674 | 2017 |
| Pt–Ru catalyzed hydrogen oxidation in alkaline media: oxophilic effect or electronic effect? Y Wang, G Wang, G Li, B Huang, J Pan, Q Liu, J Han, L Xiao, J Lu, ... Energy & Environmental Science 8 (1), 177-181, 2015 | 535 | 2015 |
| Alchemical and structural distribution based representation for universal quantum machine learning FA Faber, AS Christensen, B Huang, OA Von Lilienfeld The Journal of chemical physics 148 (24), 2018 | 432 | 2018 |
| Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity B Huang, OA Von Lilienfeld The Journal of Chemical Physics 145 (16), 2016 | 335 | 2016 |
| Pt skin on AuCu intermetallic substrate: a strategy to maximize Pt utilization for fuel cells G Wang, B Huang, L Xiao, Z Ren, H Chen, D Wang, HD Abruña, J Lu, ... Journal of the American chemical Society 136 (27), 9643-9649, 2014 | 260 | 2014 |
| Quantum machine learning using atom-in-molecule-based fragments selected on the fly B Huang, OA von Lilienfeld Nature chemistry 12 (10), 945-951, 2020 | 225* | 2020 |
| Ab initio machine learning in chemical compound space B Huang, OA Von Lilienfeld Chemical reviews 121 (16), 10001-10036, 2021 | 159 | 2021 |
| Boosting quantum machine learning models with a multilevel combination technique: Pople diagrams revisited P Zaspel, B Huang, H Harbrecht, OA von Lilienfeld Journal of chemical theory and computation 15 (3), 1546-1559, 2018 | 117 | 2018 |
| Spatially resolved quantification of the surface reactivity of solid catalysts B Huang, L Xiao, J Lu, L Zhuang Angewandte Chemie International Edition 55 (21), 6239-6243, 2016 | 114 | 2016 |
| The central role of density functional theory in the AI age B Huang, GF von Rudorff, OA von Lilienfeld Science 381 (6654), 170-175, 2023 | 100 | 2023 |
| Inhibition effect of surface oxygenated species on ammonia oxidation reaction W Peng, L Xiao, B Huang, L Zhuang, J Lu The Journal of Physical Chemistry C 115 (46), 23050-23056, 2011 | 80 | 2011 |
| QML: a Python toolkit for quantum machine learning AS Christensen, FA Faber, B Huang, LA Bratholm, A Tkatchenko, ... URL https://github. com/qmlcode/qml, 2017 | 78 | 2017 |
| AuCu intermetallic nanoparticles: surfactant-free synthesis and novel electrochemistry G Wang, L Xiao, B Huang, Z Ren, X Tang, L Zhuang, J Lu Journal of Materials Chemistry 22 (31), 15769-15774, 2012 | 78 | 2012 |
| Pd skin on AuCu intermetallic nanoparticles: A highly active electrocatalyst for oxygen reduction reaction in alkaline media G Wang, J Guan, L Xiao, B Huang, N Wu, J Lu, L Zhuang Nano Energy 29, 268-274, 2016 | 61 | 2016 |
| Exploring polycyclic aromatic hydrocarbons as an anolyte for nonaqueous redox flow batteries G Wang, B Huang, D Liu, D Zheng, J Harris, J Xue, D Qu Journal of Materials Chemistry A 6 (27), 13286-13293, 2018 | 51 | 2018 |
| Unraveling the composition-activity relationship of PtRu binary alloy for hydrogen oxidation reaction in alkaline media G Wang, W Li, N Wu, B Huang, L Xiao, J Lu, L Zhuang Journal of Power Sources 412, 282-286, 2019 | 36 | 2019 |
| Impact of non-normal error distributions on the benchmarking and ranking of quantum machine learning models P Pernot, B Huang, A Savin Machine Learning: Science and Technology 1 (3), 035011, 2020 | 35 | 2020 |
| Highly conjugated poly (N-heteroacene) nanofibers for reversible Na storage with ultra-high capacity and a long cycle life T Gu, M Zhou, B Huang, M Liu, X Xiong, K Wang, S Cheng, K Jiang Journal of Materials Chemistry A 6 (38), 18592-18598, 2018 | 31 | 2018 |
| Application of N-Halogeno-N-sodiobenzenesulfonamide Reagents to the Selective Detection of 5-Methylcytosine in DNA Sequences T Wang, T Hong, T Tang, Q Zhai, X Xing, W Mao, X Zheng, L Xu, J Wu, ... Journal of the American Chemical Society 135 (4), 1240-1243, 2013 | 31 | 2013 |
| Quantum machine learning in chemistry and materials B Huang, NO Symonds, OA von Lilienfeld Handbook of Materials Modeling: Methods: Theory and Modeling, 1883-1909, 2020 | 30* | 2020 |
O. Anatole von LilienfeldClark & CIFAR AI chair at University of Toronto/Vector Institute/Technical University BerlinVerified email at utoronto.ca
