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:

• https://pubs.acs.org/doi/10.1021/acs.jpclett.9b03664
• https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201709686