Tony Huang

Robust Quantum Chemistry Calculation Through Machine Learning

Faculty mentor: Ka Un Lao

Department: Chemistry

In a nutshell: Creating machine learning models that help cut down time on quantum chemistry calculations. The properties calculated could save time on what a chemical can accomplish.

In a bigger shell: In this project, the student will develop an efficient and accurate computational screening method for use in drug design via the combination of quantum chemistry and machine learning to pre-screen large numbers of potential drug molecules. The student will characterize the drug binding with HIV protease at the ordinary enzyme active site and two unexplored distal exosites which have the potential to advance understanding of novel HIV treatment strategies.

End of year goal: To create a scalable machine learning model, that will be able to calculate energy for bigger systems.

A tip for others: Reading though the instructions and examples of coding programs could help more than watching youtube videos.