In this research project, we are interested in the prediction of properties for molecules.
The project touches the following fields:
- prediction of properties of molecules by quantum chemistry simulation software
- optimal feature representation for molecules in machine learning
- various types of machine learning techniques
This has tremendously important applications in the field of virtual material design, drug discovery, …
The actual work can range from utilizing and comparing existing machine learning methods in that field to developing completely new approaches.
Here some links: