I am a student of chemistry and computer science. I am in the third year of my Ph.D. study at McGill University (2019-present) supervised by Prof. Dmitrii (Dima) Perepichka, and I am concurrently undergoing an internship at Mila with Prof. Yoshua Bengio. I am a Vanier scholar (2021-present). I obtained my BSc (Hons) from McGill University (2016-2019) working with Prof. Perepichka, and earlier with Prof. Reinhard Hesse in geology. I have also been supervised by Dr. Jean-Michel Sellier at Mila. Before undergraduate studies, I spent my younger years in Germany, the Netherlands, and China.

My current focus is on organic materials with strong electronic interactions: how does uncharted physical properties emerge from molecular and supramolecular structures, and their design from the infinite chemical space. In particular, I am interested in:

• Supramolecular and framework materials
• Representation and reinforcement learning

Feel free to email me at chenghao.liu@mail.mcgill.ca. My Google Scholar is here.

Publications

2022

• Vanishing Electronic Band-gap in Two-dimensional Hydrogen-Bonded Organic Frameworks
  Cheng-Hao Liu, Allan Wei, Maïline Fok Cheung, Dmytro F. Perepichka, Chem. Mater., 2022, in press. Supplemental Cover.

• A 2D Perchlorinated sp²-Carbon Framework
  Cheng-Hao Liu, Yoko Sakai-Otsuka, Paul Richardson, Muhammad Rizwan Niazi, Ehsan Hamzehpoor, Thaksen Jadhav, Akaela Michels-Gualteri, Yuan Fang, Muralee Murugesu, Dmytro F. Perepichka, Cell Rep. Phys. Sci., 2022, in press.

• RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning From Slow Retrosynthesis Software
  Cheng-Hao Liu, Maksym Korablyov, Stanisław Jastrzębski, Paweł Włodarczyk-Pruszyński, Yoshua Bengio, and Marwin Segler. J. Chem. Inf. Model., 2022, accepted. See 2020 NeurIPS workshop paper for the first version.

• Evaluating Generalization in GFlowNets for Molecule Design
  Andrei Cristian Nica, Moksh Jain, Emmanuel Bengio, Cheng-Hao Liu, Maksym Korablyov, Michael M. Bronstein, Yoshua Bengio, ICLR MLDD Workshop, 2022.

• Bidirectional Phase Transformation of Supramolecular Networks Using Two Molecular Signals
  Daling Cui, Cheng-Hao Liu, Federico Rosei, and Dmitrii F. Perepichka, ACS Nano, 2022, 16, 1560-1566.

2021

• Glaser Coupling of Substituted Anthracene Diynes on a Non-metallic Surface at the Vapor-Solid Interface
  Yuan Fang, Zahra Heydari, Cheng-Hao Liu, Nianyue Zhang, Louis A. Cuccia, Oleksandr Ivasenko, and Dmitrii F. Perepichka, Chem. Res. Chin. Univ., 2021, 37, 1143. Invited contribution for special issue ‘Women in Chemistry’

• Phase-enabled metal-organic framework homojunction for highly selective CO₂ photoreduction
  Yannan Liu, Chuanshuang Chen, Jesus Valdez, Debora Motta Meira, Wanting He, Yong Wang, Catalin Harnagea, Qiongqiong Lu, Tugrul Guner, Hao Wang, Cheng-Hao Liu, Qingzhe Zhang, Shengyun Huang, Aycan Yurtsever, Mohamed Chaker, and Dongling Ma, Nat. Commun., 2021, 12, 1231.

2020

• RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design
  Cheng-Hao Liu, Maksym Korablyov, Stanisław Jastrzębski, Paweł Włodarczyk-Pruszyński, Yoshua Bengio, and Marwin Segler. NeurIPS Machine Learning for Molecules Workshop, 2020. See 2022 JCIM paper for the latest version.

• A Pure Red Doublet Emission with 90% Quantum Yield: Stable, Colorless, Iodinated Triphenylmethane Solid
  Cheng-Hao Liu, Ehsan Hamzehpoor, Yoko Otsuka-Sakai, Thaksen Jadhav, and Dmitrii F. Perepichka. Angew. Chem. Int. Ed., 2020, 59, 23030.

• Transformation Between 2D and 3D Covalent Organic Frameworks via Reversible [2+2] Cycloaddition
  Thaksen Jadhav†, Yuan Fang†, Cheng-Hao Liu†, Afshin Dadvand, Ehsan Hamzehpoor, William Patterson, Antranik Jonderian, Robin Stein, and Dmitrii F. Perepichka. J. Am. Chem. Soc., 2020, 142, 8862. †: equal contribution

• A Two-dimensional Poly(azatriangulene) Covalent Organic Framework with Semiconducting and Paramagnetic State
  Lakshmi Vellanki, Cheng-Hao Liu, Malakalapalli Rajeswara Rao, Yulan Chen, Yuan Fang, Afshin Dadvand, Ehsan Hamzehpoor, Yoko Sakai-Otsuka, Robin S. Stein, and Dmitrii F. Perepichka. J. Am. Chem. Soc., 2020, 142, 2155.

• Understanding the Photovoltaic Behavior of A–D–A Molecular Semiconductors through a Permutation of End Groups
  Yuxuan Che, Yuliang Zhang, Yali Yang, Cheng-Hao Liu, Ricardo Izquierdo, Steven Shuyong Xiao, and Dmitrii F. Perepichka. J. Org. Chem., 2020, 85, 52.

2019

• Strong Enhancement of Electron Donor/Acceptor Ability by DD/AA Complementary Hydrogen Bonding
  Cheng-Hao Liu, Muhammad R. Niazi, Dmitrii F. Perepichka. Angew. Chem. Int. Ed., 2019, 58, 17312. Frontispiece.

• 2D Poly(arylene vinylene) Covalent Organic Frameworks via Aldol Condensation of Trimethyltriazine
  Thaksen Jadhav, Yuan Fang, William Patterson, Cheng-Hao Liu, Ehsan Hamzehpoor, and Dmitrii F. Perepichka. Angew. Chem. Int. Ed., 2019, 58, 13753.