Dr. Konstantinos Vogiatzis, University of Tennessee (CMU Chemistry Seminar)
Coupling Electronic Structure Theory with Machine Learning for Chemical Applications
Abstract: Our recent efforts on the development of new computational methods that couple quantum chemistry with machine learning will be discussed. First, a novel molecular fingerprinting method based on persistent homology, an applied branch of topology, that can encode the geometric and electronic structure of molecules for chemical applications will be presented. We have demonstrated its applicability on studies on non-covalent interactions between functional...