Computer Modeling and Machine Learning in Chemistry and Materials Science: From Properties and Reactions of Small Organic and Inorganic Molecules to the Smart Design of Polymers and Composites

Abstract

Computer modeling, machine learning, and artificial intelligence are currently considered cutting-edge topics in chemistry and materials science. The application of information technologies in natural sciences can help researchers collect big data and understand patterns that are not obvious to humans. In this perspective, I would like to highlight the recent achievements of our research group and other researchers in relation to computer modeling and machine learning in chemistry and materials science.