Faculty Profiles - GAO Hanyu | The Hong Kong University of Science and Technology

Hanyu GAO
高寒宇

PhD in Chemical and Biological Engineering
Northwestern University, 2017

Assistant Professor
Department of Chemical and Biological Engineering

(852) 3469 2443
hanyugao@ust.hk
Room CYT2002B
Personal Web

Google Scholar

zL4-oVYAAAAJ

ORCID

0000-0002-6346-0739

Scopus ID

57207893350

Research Interest Publications Projects Teaching Assignment RPG Supervision

Research Interest

Chemical process design and optimization
Artificial intelligence
Polymer
Reactor engineering

Publications

All Years 22 2024 5 2023 3 2022 1 2021 1 2020 3 2019 1 2018 8

2024 5

High-throughput computational screening and molecular fingerprint design of metal-organic framework adsorbents for separation of C3 components

Giant, v. 17, March 2024, article number 100223
Cai, Chengzhi; Li, Lifeng; Guan, Yafang; Huang, Xiaoshan; Ke, Shiqing; Wang, Wenfei; Li, Yu; Yang, Yujuan; Liang, Hong; Li, Shuhua; Wu, Yufang; Gao, Hanyu; Qiao, Zhiwei
Article

Systematic discovery and feature analysis of intertwined symmetric protein motifs for topology engineering

Giant, v. 17, March 2024, article number 100226
Xu, Lianjie; Deng, Puqing; Gao, Hanyu; Zhang, Wen-Bin
Article

Using Active Learning for the Computational Design of Polymer Molecular Weight Distributions

ACS Engineering Au, v. 4, (2), April 2024, p. 231-240
Zhou, Haifan; Fang, Yue; Gao, Hanyu
Article

Machine learning in reaction engineering

Artificial Intelligence in Manufacturing: Applications and Case Studies / edited by Masoud Soroush and Richard D Braatz. London, UK : Elsevier, 2024, p. 139-166, Ch. 5
Gao, Hanyu
Book chapter

RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction

Proceedings of the AAAI Conference on Artificial Intelligence, v. 38, (1), March 2024, p. 374-382
Yu, Yemin; Yuan, Luotian; Wei, Ying; Gao, Hanyu; Wu, Fei; Wang, Zhihua; Ye, Xinhai
Conference paper

2023 3

Effect of SiO₂ nano-interphase on the water absorption mechanism of natural fiber reinforced composites: A multi-scale study

Applied Surface Science, v. 637, November 2023, article number 157942
Liu, Xuan; Fang, Yue; Gao, Hanyu
Article

Machine learning and molecular fingerprint screening of high-performance 2D/3D MOF membranes for Kr/Xe separation

Chemical Engineering Science, v. 280, October 2023, article number 119031
Huang, Qiuhong; Yuan, Xueying; Li, Lifeng; Yan, Yaling; Yang, Xiao; Wang, Wei; Chen, Yu; Liang, Hong; Gao, Hanyu; Wu, Yufang; Qiao, Zhiwei
Article

Scaling Acceleration Algorithm for Hybrid Kinetic Monte Carlo Simulation of Linear Radical Polymerization

Macromolecules, v. 56, (21), November 2023, p. 8484-8496
Fang, Yue; Gao, Hanyu
Article

2022 1

Machine learning for design principles for single atom catalysts towards electrochemical reactions

Journal of Materials Chemistry A, v. 10, (29), 14 June 2022, p. 15309-15331
Tamtaji, Mohsen; Gao, Hanyu; Hossain, Md Delowar; Galligan, Patrick Ryan; Wong, Hoi Lun; Liu, Zhenjing; Liu, Hongwei; Cai, Yuting; Goddard, William A.; Luo, Zhengtang
Article

2021 1

Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries

Journal of Chemical Information and Modeling, v. 61, (1), January 2021, p. 493-504
Gao, Hao; Pauphilet, Jean; Struble, Thomas J.; Coley, Connor W.; Jensen, Klavs F.
Article

2020 3

Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Components

Frontiers in Chemical Engineering, v. 2, 4 August 2020, article number 5
Plehiers, Pieter P.; Coley, Connor W.; Gao, Hanyu; Vermeire, Florence H.; Dobbelaere, Maarten R.; Stevens, Christian V.; Van Geem, Kevin M.; Green, William H.
Article

Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list

Reaction Chemistry and Engineering, v. 5, (2), February 2020, p. 367-376
Gao, Hanyu; Coley, Connor W.; Struble, Thomas J.; Li, Linyan; Qian, Yujie; Green, William H.; Jensen, Klavs F.
Article

Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning

Chemical Science, v. 11, (40), October 2020, p. 10959-10972
Wang, Xiaoxue; Qian, Yujie; Gao, Hanyu; Coley, Connor W.; Mo, Yiming; Barzilay, Regina; Jensen, Klavs F.
Article

2019 1

A robotic platform for flow synthesis of organic compounds informed by AI planning

Science, v. 365, (6453), August 2019, article number eaax1566
Coley, Connor W.; Thomas, Dale A. III; Lummiss, Justin A.M.; Jaworski, Jonathan N.; Breen, Christopher P.; Schultz, Victor; Hart, Travis; Fishman, Joshua S.; Rogers, Luke; Gao, Hanyu; Hicklin, Robert W.; Plehiers, Pieter P.; Byington, Joshua; Piotti, John S.; Green, William H.; Hart, A. John; Jamison, Timothy F.; Jensen, Klavs F.
Article

2018 2

Application and comparison of derivative-free optimization algorithms to control and optimize free radical polymerization simulated using the kinetic Monte Carlo method

Computers and Chemical Engineering, v. 108, January 2018, p. 268-275
Gao, Hanyu; Waechter, Andreas; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.
Article

Using Machine Learning to Predict Suitable Conditions for Organic Reactions

ACS Central Science, v. 4 , (11), November 2018, p. 1465-1476
Gao, Hanyu; Struble, Thomas J.; Coley, Connor W.; Wang, Yuran; Green, William H.; Jensen, Klavs F.
Article

2017 2

Acceleration of kinetic monte carlo simulations of free radical copolymerization: A hybrid approach with scaling

AIChE Journal, v. 63, (9), September 2017, p. 4013-4021
Gao, Hanyu; Broadbelt, Linda J.; Konstantinov, Ivan A.; Arturo, Steven G.
Article

On the modeling of number and weight average molecular weight of polymers

Chemical Engineering Journal, v. 327, November 2017, p. 906-913
Gao, Hanyu; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.
Article

2016 1

A Combined Computational and Experimental Study of Copolymerization Propagation Kinetics for 1-Ethylcyclopentyl methacrylate and Methyl methacrylate

Macromolecular Theory and Simulations, v. 25, (3), May 2016, p. 263-273
Zhang, Guozhen; Zhang, Lanhe; Gao, Hanyu; Konstantinov, Ivan A.; Arturo, Steven G.; Yu, Decai; Torkelson, John M.; Broadbelt, Linda J.
Article

2015 1

Acceleration of Kinetic Monte Carlo Method for the Simulation of Free Radical Copolymerization through Scaling

Industrial and Engineering Chemistry Research, v. 54, (48), October 2015, p. 11975-11985
Gao, Hanyu; Oakley, Lindsay H.; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.
Article

2014 2

Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion

Macromolecular Theory and Simulations, v. 23, (9), November 2014, p. 564-574
Regatte, Venkat Reddy; Gao, Hanyu; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.
Article

Modeling and optimization of a two-stage MOF-based pressure/vacuum swing adsorption process coupled with material selection

Chemical Engineering Transactions, v. 39, 2014, p. 277-282
Leperi, Karson; Gao, Hanyu; Snurr, Randall Q.; You, Fengqi
Conference paper

Article 3

High-throughput computational screening and molecular fingerprint design of metal-organic framework adsorbents for separation of C3 components

Giant, v. 17, March 2024, article number 100223
Cai, Chengzhi; Li, Lifeng; Guan, Yafang; Huang, Xiaoshan; Ke, Shiqing; Wang, Wenfei; Li, Yu; Yang, Yujuan; Liang, Hong; Li, Shuhua; Wu, Yufang; Gao, Hanyu; Qiao, Zhiwei

Systematic discovery and feature analysis of intertwined symmetric protein motifs for topology engineering

Giant, v. 17, March 2024, article number 100226
Xu, Lianjie; Deng, Puqing; Gao, Hanyu; Zhang, Wen-Bin

Using Active Learning for the Computational Design of Polymer Molecular Weight Distributions

ACS Engineering Au, v. 4, (2), April 2024, p. 231-240
Zhou, Haifan; Fang, Yue; Gao, Hanyu

Book chapter 1

Machine learning in reaction engineering

Artificial Intelligence in Manufacturing: Applications and Case Studies / edited by Masoud Soroush and Richard D Braatz. London, UK : Elsevier, 2024, p. 139-166, Ch. 5
Gao, Hanyu

Conference paper 1

RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction

Proceedings of the AAAI Conference on Artificial Intelligence, v. 38, (1), March 2024, p. 374-382
Yu, Yemin; Yuan, Luotian; Wei, Ying; Gao, Hanyu; Wu, Fei; Wang, Zhihua; Ye, Xinhai

Article 3

Effect of SiO₂ nano-interphase on the water absorption mechanism of natural fiber reinforced composites: A multi-scale study

Applied Surface Science, v. 637, November 2023, article number 157942
Liu, Xuan; Fang, Yue; Gao, Hanyu

Machine learning and molecular fingerprint screening of high-performance 2D/3D MOF membranes for Kr/Xe separation

Chemical Engineering Science, v. 280, October 2023, article number 119031
Huang, Qiuhong; Yuan, Xueying; Li, Lifeng; Yan, Yaling; Yang, Xiao; Wang, Wei; Chen, Yu; Liang, Hong; Gao, Hanyu; Wu, Yufang; Qiao, Zhiwei

Scaling Acceleration Algorithm for Hybrid Kinetic Monte Carlo Simulation of Linear Radical Polymerization

Macromolecules, v. 56, (21), November 2023, p. 8484-8496
Fang, Yue; Gao, Hanyu

Article 1

Machine learning for design principles for single atom catalysts towards electrochemical reactions

Journal of Materials Chemistry A, v. 10, (29), 14 June 2022, p. 15309-15331
Tamtaji, Mohsen; Gao, Hanyu; Hossain, Md Delowar; Galligan, Patrick Ryan; Wong, Hoi Lun; Liu, Zhenjing; Liu, Hongwei; Cai, Yuting; Goddard, William A.; Luo, Zhengtang

Article 1

Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries

Journal of Chemical Information and Modeling, v. 61, (1), January 2021, p. 493-504
Gao, Hao; Pauphilet, Jean; Struble, Thomas J.; Coley, Connor W.; Jensen, Klavs F.

Article 3

Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Components

Frontiers in Chemical Engineering, v. 2, 4 August 2020, article number 5
Plehiers, Pieter P.; Coley, Connor W.; Gao, Hanyu; Vermeire, Florence H.; Dobbelaere, Maarten R.; Stevens, Christian V.; Van Geem, Kevin M.; Green, William H.

Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list

Reaction Chemistry and Engineering, v. 5, (2), February 2020, p. 367-376
Gao, Hanyu; Coley, Connor W.; Struble, Thomas J.; Li, Linyan; Qian, Yujie; Green, William H.; Jensen, Klavs F.

Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning

Chemical Science, v. 11, (40), October 2020, p. 10959-10972
Wang, Xiaoxue; Qian, Yujie; Gao, Hanyu; Coley, Connor W.; Mo, Yiming; Barzilay, Regina; Jensen, Klavs F.

Article 1

A robotic platform for flow synthesis of organic compounds informed by AI planning

Science, v. 365, (6453), August 2019, article number eaax1566
Coley, Connor W.; Thomas, Dale A. III; Lummiss, Justin A.M.; Jaworski, Jonathan N.; Breen, Christopher P.; Schultz, Victor; Hart, Travis; Fishman, Joshua S.; Rogers, Luke; Gao, Hanyu; Hicklin, Robert W.; Plehiers, Pieter P.; Byington, Joshua; Piotti, John S.; Green, William H.; Hart, A. John; Jamison, Timothy F.; Jensen, Klavs F.

Article 2

Application and comparison of derivative-free optimization algorithms to control and optimize free radical polymerization simulated using the kinetic Monte Carlo method

Computers and Chemical Engineering, v. 108, January 2018, p. 268-275
Gao, Hanyu; Waechter, Andreas; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.

Using Machine Learning to Predict Suitable Conditions for Organic Reactions

ACS Central Science, v. 4 , (11), November 2018, p. 1465-1476
Gao, Hanyu; Struble, Thomas J.; Coley, Connor W.; Wang, Yuran; Green, William H.; Jensen, Klavs F.

Article 2

Acceleration of kinetic monte carlo simulations of free radical copolymerization: A hybrid approach with scaling

AIChE Journal, v. 63, (9), September 2017, p. 4013-4021
Gao, Hanyu; Broadbelt, Linda J.; Konstantinov, Ivan A.; Arturo, Steven G.

On the modeling of number and weight average molecular weight of polymers

Chemical Engineering Journal, v. 327, November 2017, p. 906-913
Gao, Hanyu; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.

Article 1

A Combined Computational and Experimental Study of Copolymerization Propagation Kinetics for 1-Ethylcyclopentyl methacrylate and Methyl methacrylate

Macromolecular Theory and Simulations, v. 25, (3), May 2016, p. 263-273
Zhang, Guozhen; Zhang, Lanhe; Gao, Hanyu; Konstantinov, Ivan A.; Arturo, Steven G.; Yu, Decai; Torkelson, John M.; Broadbelt, Linda J.

Article 1

Acceleration of Kinetic Monte Carlo Method for the Simulation of Free Radical Copolymerization through Scaling

Industrial and Engineering Chemistry Research, v. 54, (48), October 2015, p. 11975-11985
Gao, Hanyu; Oakley, Lindsay H.; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.

Article 1

Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion

Macromolecular Theory and Simulations, v. 23, (9), November 2014, p. 564-574
Regatte, Venkat Reddy; Gao, Hanyu; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.

Conference paper 1

Modeling and optimization of a two-stage MOF-based pressure/vacuum swing adsorption process coupled with material selection

Chemical Engineering Transactions, v. 39, 2014, p. 277-282
Leperi, Karson; Gao, Hanyu; Snurr, Randall Q.; You, Fengqi

2018 2

Application and comparison of derivative-free optimization algorithms to control and optimize free radical polymerization simulated using the kinetic Monte Carlo method

Computers and Chemical Engineering, v. 108, January 2018, p. 268-275
Gao, Hanyu; Waechter, Andreas; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.
Article

Using Machine Learning to Predict Suitable Conditions for Organic Reactions

ACS Central Science, v. 4 , (11), November 2018, p. 1465-1476
Gao, Hanyu; Struble, Thomas J.; Coley, Connor W.; Wang, Yuran; Green, William H.; Jensen, Klavs F.
Article

2017 2

Acceleration of kinetic monte carlo simulations of free radical copolymerization: A hybrid approach with scaling

AIChE Journal, v. 63, (9), September 2017, p. 4013-4021
Gao, Hanyu; Broadbelt, Linda J.; Konstantinov, Ivan A.; Arturo, Steven G.
Article

On the modeling of number and weight average molecular weight of polymers

Chemical Engineering Journal, v. 327, November 2017, p. 906-913
Gao, Hanyu; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.
Article

2016 1

A Combined Computational and Experimental Study of Copolymerization Propagation Kinetics for 1-Ethylcyclopentyl methacrylate and Methyl methacrylate

Macromolecular Theory and Simulations, v. 25, (3), May 2016, p. 263-273
Zhang, Guozhen; Zhang, Lanhe; Gao, Hanyu; Konstantinov, Ivan A.; Arturo, Steven G.; Yu, Decai; Torkelson, John M.; Broadbelt, Linda J.
Article

2015 1

Acceleration of Kinetic Monte Carlo Method for the Simulation of Free Radical Copolymerization through Scaling

Industrial and Engineering Chemistry Research, v. 54, (48), October 2015, p. 11975-11985
Gao, Hanyu; Oakley, Lindsay H.; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.
Article

2014 2

Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion

Macromolecular Theory and Simulations, v. 23, (9), November 2014, p. 564-574
Regatte, Venkat Reddy; Gao, Hanyu; Konstantinov, Ivan A.; Arturo, Steven G.; Broadbelt, Linda J.
Article

Modeling and optimization of a two-stage MOF-based pressure/vacuum swing adsorption process coupled with material selection

Chemical Engineering Transactions, v. 39, 2014, p. 277-282
Leperi, Karson; Gao, Hanyu; Snurr, Randall Q.; You, Fengqi
Conference paper

Teaching Assignment

2024-25 Fall 4 2023-24 Summer 1 2023-24 Spring 6 2023-24 Winter 0 2023-24 Fall 5 2022-23 Summer 0

BEHI6000A	Deep Learning for Chemical and Biological Engineering
BIEN3300	Data Science for Molecular Engineering
CENG3300	Data Science for Molecular Engineering
MCEE6000C	Deep Learning for Chemical and Biological Engineering

UROP1100M

Undergraduate Research Opportunities Series 1

BEHI6000A	Deep Learning for Chemical and Biological Engineering
BIEN4920	Bioengineering Capstone Design
CENG4920	Chemical Engineering Capstone Design
CENG4980V	Investigation Project
CENG6800Z	Chemical and Biomolecular Engineering Seminar
MCEE6000C	Deep Learning for Chemical and Biological Engineering

BIEN3300	Data Science for Molecular Engineering
BIEN4920	Bioengineering Capstone Design
CENG3300	Data Science for Molecular Engineering
CENG4920	Chemical Engineering Capstone Design
CENG4980W	Investigation Project

No Teaching Assignments

Research Postgraduate (RPG) Supervision

From January 2021 to December 2024 (As of 21 November 2024)

Current RPGs

Doctor of Philosophy

HUNG, Fung Ho
Chemical and Biomolecular Engineering
CHEN, Yufan
Chemical and Biomolecular Engineering
ZHANG, Yuxuan
Chemical and Biomolecular Engineering
ZHOU, Haifan
Chemical and Biomolecular Engineering
DENG, Puqing
Chemical and Biomolecular Engineering
FANG, Yue
Chemical and Biomolecular Engineering

Master of Philosophy

YU, Bowen
Chemical and Biomolecular Engineering

Projects

From January 2022 to December 2024

All Projects 2

No Projects.
Combining Kinetic Monte Carlo and Machine Learning for Computational Design of Functional Polymers Prepared by Controlled Radical Polymerization

結合動力學蒙特卡羅和機器學習對活性自由基聚合製備的功能聚合物進行計算機輔助設計 Leading

RGC - Early Career Scheme
Project Team (HKUST)
GAO Hanyu (Lead)
2023 -
2023 UAiTED Faculty Exchange Scholarship Leading

University Alliance in Talent Education and Development
Project Team (HKUST)
GAO Hanyu (Lead)
2023 - 2023

Research Interest

Publications

2024 5

2023 3

2022 1

2021 1

2020 3

2019 1

2018 2

2017 2

2016 1

2015 1

2014 2

Article 3

Book chapter 1

Conference paper 1

Article 3

Article 1

Article 1

Article 3

Article 1

Article 2

Article 2

Article 1

Article 1

Article 1

Conference paper 1

2018 2

2017 2

2016 1

2015 1

2014 2

Teaching Assignment

Research Postgraduate (RPG) Supervision

From January 2021 to December 2024 (As of 21 November 2024)

Current RPGs

Projects

From January 2022 to December 2024

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