Welcome to my personal page!

I’m currently a Senior AI/ML Scienst I at AbbVie, where I provide AI/ML model development and provide supports to different projects.

My research interests focus on early-stage’s problems in drug discovery by leveraging cheminformaitcs and AI/ML modeling, including target identification, hit identification, hit-2-lead and lead optimization. During my PhD study, my research projects mainly focused on developing Graph Neural Network combined with quantum mechanics to solve critical physicochemical properties predictions such as solubility, solvation energy, and NMR chemical shifts. Besides, I also have lots of experience with structure-based methods such as docking, molecular dynamics simulation and free energy calcualtion.

Additionaly, I also have my hobby project, which is mainly about develop a pipeline to identify promising drug candidates for AZ disease by leveraging scRNA-seq data and more recent transformer-based sequence models, and structure-based methods.

I’m a command-line person. I love coding to solve chemistry problems. rdkit is my best friend for cheminformatics solution. For instance, with rdkit, I can prepare QSAR-ready molecules readily and build enumerated library fast for virtual screening. On the other hand, scikit-learn and pytorch are my best buddies to build ML and DL models for various tasks.