Chenghao Liu
I am a student of chemistry and computer science. I am in the fifth year of my Ph.D. at McGill University (2019-present) supervised by Prof. Dmytro (Dima) Perepichka, and I am concurrently studying at Mila with Prof. Yoshua Bengio. I am a co-founder of the protein design startup Dreamfold (2021-present). I am also 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 research is focused on understanding how uncharted physical properties emerge from molecular and supramolecular structures, and their design from the infinite chemical space. I am currently studying:

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

[News!] I am co-organizing the workshop of integrating Generative and Experimental platforms for bioMolecular design (GEM) at ICLR 2024 in Vienna, Austria. We’re collaborating with Cell Systems from Cell Press, where top papers at GEM can be fast-tracked to Cell Systems. Please consider submitting and/or reviewing for the workshop!

Publications

2024

LambdaZero

SodiumBattery

DEM

2023

FoldFlow

DGFS

Conformation GFlowNet

Thompson sampling GFN

Multifidelity GFN

Thiele's fluorocarbon

COVID de novo

GFlowNet Review

Nitrofluorene

Silver MOF

2022

COF Phosphorescence

HOF Band Structure

2D PTM Polymer

RetroGNN JCIM

GFlowNet Evaluation

Heterostructure

2021

Glaser Coupling

MOF homojunction

2020

RetroGNN

radical luminescence

2D to 3D COF

Triangulene COF

Photovoltaics substituent

2019

Hydrogen bond

sp2 COF