I am a student of both chemistry and computer science. I am in the second year of my Ph.D. studies at McGill University (2019-present) supervised by Prof. Dmitrii (Dima) Perepichka, and I am concurrently undergoing an internship at Mila with Prof. Yoshua Bengio and Prof. William Hamilton. I obtained my BSc (Hons) from McGill Univeristy (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 and the Netherlands.

My current focus is on organic materials with strong electronic interactions: the design of molecular structures which form supramolecular assemblies that create uncharted physical properties, and the understanding thereof. 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

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.

• 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.