Computational Chemistry & Machine Learning

This is a collaboration between Dr. Negar Ashari Astani, Prof. Ursuala Rothlisberger and Prof. David Wales.

Discovering new molecules has been a major challenge in chemical and pharmaceutical applications. while computational methods have been widely used to speed up this process, we focus on developing machine learning approaches to speed this process even further up and save both time and money in the process of discovering and synthesising new materials.

Related Papers
Computational characterization of the dependence of Halide Perovskite effective masses on chemical composition and structure
N. Ashari-Astani, S. Meloni, A. H. Salavati, G. Palermo, M. Gra╠łtzel, U. Rothlisberger