Machine Learning in Quantum Chemistry

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: