| A robotic platform for flow synthesis of organic compounds informed by AI planning CW Coley, DA Thomas III, JAM Lummiss, JN Jaworski, CP Breen, ... Science 365 (6453), eaax1566, 2019 | 921 | 2019 |
| Using Machine Learning To Predict Suitable Conditions for Organic Reactions H Gao, TJ Struble, CW Coley, Y Wang, WH Green, KF Jensen ACS central science 4 (11), 1465-1476, 2018 | 393 | 2018 |
| Automated chemical reaction extraction from scientific literature J Guo, AS Ibanez-Lopez, H Gao, V Quach, CW Coley, KF Jensen, ... Journal of chemical information and modeling 62 (9), 2035-2045, 2021 | 101 | 2021 |
| Machine learning for design principles for single atom catalysts towards electrochemical reactions M Tamtaji, H Gao, MD Hossain, PR Galligan, H Wong, Z Liu, H Liu, Y Cai, ... Journal of Materials Chemistry A 10 (29), 15309-15331, 2022 | 66 | 2022 |
| Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning X Wang, Y Qian, H Gao, CW Coley, Y Mo, R Barzilay, KF Jensen Chemical science 11 (40), 10959-10972, 2020 | 64 | 2020 |
| Acceleration of kinetic Monte Carlo method for the simulation of free radical copolymerization through scaling H Gao, LH Oakley, IA Konstantinov, SG Arturo, LJ Broadbelt Industrial & Engineering Chemistry Research 54 (48), 11975-11985, 2015 | 60 | 2015 |
| On the modeling of number and weight average molecular weight of polymers H Gao, IA Konstantinov, SG Arturo, LJ Broadbelt Chemical Engineering Journal 327, 906-913, 2017 | 44 | 2017 |
| Acceleration of kinetic monte carlo simulations of free radical copolymerization: A hybrid approach with scaling H Gao, LJ Broadbelt, IA Konstantinov, SG Arturo AIChE Journal 63 (9), 4013-4021, 2017 | 25 | 2017 |
| Design of copolymers based on sequence distribution for a targeted molecular weight and conversion VR Regatte, H Gao, IA Konstantinov, SG Arturo, LJ Broadbelt Macromolecular Theory and Simulations 23 (9), 564-574, 2014 | 25 | 2014 |
| Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Components PP Plehiers, CW Coley, H Gao, FH Vermeire, MR Dobbelaere, ... Frontiers in Chemical Engineering 2, 5, 2020 | 23 | 2020 |
| Application and comparison of derivative-free optimization algorithms to control and optimize free radical polymerization simulated using the kinetic Monte Carlo method H Gao, A Waechter, IA Konstantinov, SG Arturo, LJ Broadbelt Computers & Chemical Engineering 108, 268-275, 2018 | 23 | 2018 |
| Machine learning and data science in chemical engineering H Gao, LT Zhu, ZH Luo, MA Fraga, IM Hsing Industrial & Engineering Chemistry Research 61 (24), 8357-8358, 2022 | 20 | 2022 |
| Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list H Gao, CW Coley, TJ Struble, L Li, Y Qian, WH Green, KF Jensen Reaction Chemistry & Engineering 5 (2), 367-376, 2020 | 16 | 2020 |
| Machine learning and molecular fingerprint screening of high-performance 2D/3D MOF membranes for Kr/Xe separation Q Huang, X Yuan, L Li, Y Yan, X Yang, W Wang, Y Chen, H Liang, H Gao, ... Chemical Engineering Science 280, 119031, 2023 | 13 | 2023 |
| Correction to automated chemical reaction extraction from scientific literature J Guo, AS Ibanez-Lopez, H Gao, V Quach, CW Coley, KF Jensen, ... Journal of Chemical Information and Modeling 61 (8), 4124-4124, 2021 | 13 | 2021 |
| An automatic end-to-end chemical synthesis development platform powered by large language models Y Ruan, C Lu, N Xu, Y He, Y Chen, J Zhang, J Xuan, J Pan, Q Fang, ... Nature communications 15 (1), 10160, 2024 | 10 | 2024 |
| Direct optimization across computer-generated reaction networks balances materials use and feasibility of synthesis plans for molecule libraries H Gao, J Pauphilet, TJ Struble, CW Coley, KF Jensen Journal of Chemical Information and Modeling 61 (1), 493-504, 2020 | 10 | 2020 |
| Effect of SiO2 nano-interphase on the water absorption mechanism of natural fiber reinforced composites: A multi-scale study X Liu, Y Fang, H Gao Applied Surface Science 637, 157942, 2023 | 9 | 2023 |
| Using active learning for the computational design of polymer molecular weight distributions H Zhou, Y Fang, H Gao ACS Engineering Au 4 (2), 231-240, 2023 | 7 | 2023 |
| MolNexTR: a generalized deep learning model for molecular image recognition Y Chen, CT Leung, Y Huang, J Sun, H Chen, H Gao Journal of Cheminformatics 16 (1), 141, 2024 | 6 | 2024 |
