关注
Hanyu Gao
Hanyu Gao
MIT
在 u.northwestern.edu 的电子邮件经过验证
标题
引用次数
引用次数
年份
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
7142019
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
3212018
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
642021
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
552015
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
462020
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
392022
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
382017
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
252014
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
242017
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
212018
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
182020
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
132022
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
112021
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
72020
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
52023
A Combined Computational and Experimental Study of Copolymerization Propagation Kinetics for 1Ethylcyclopentyl methacrylate and Methyl methacrylate
G Zhang, L Zhang, H Gao, IA Konstantinov, SG Arturo, D Yu, ...
Macromolecular Theory and Simulations 25 (3), 263-273, 2016
52016
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
42023
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
42020
Science 365, eaax1566 (2019)
CW Coley, DA Thomas, JAM Lummiss, JN Jaworski, CP Breen, V Schultz, ...
Adamo, RL Beingessner, M. Behnam, J. Chen, TF Jamison, KF Jensen, J.─ CM …, 2016
32016
Modeling and optimization of a two-stage MOF-based pressure/vacuum swing adsorption process coupled with material selection
K Leperi, H Gao, RQ Snurr, F You
Chemical Engineering Transactions 39 (Special Issue), 277-282, 2014
32014
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