AI/ML-driven design, prediction, and safety assessment of polymers, nanomaterials, and complex chemical systems
The group of Prof. Rasulev is focused on the development of Artificial Intelligence (AI)-based predictive models to design novel polymeric materials and nanomaterials and predict their various properties, including toxicity, solubility, fouling release properties, elasticity, Tg, degradation rate, biodegradation, anti-ice properties, etc. The group applies computational chemistry, machine learning (ML) and cheminformatics methods for modeling, data analysis and development of predictive structure-property relationship models to find structural factors responsible for activity of investigated materials. The group also develops web applets that make available developed AI/ML models to the public, where scientists can predict various properties for the organic chemicals and polymeric materials of their interest.
The head of the group, Prof. Bakhtiyor Rasulev is a Professor at the Department of Coatings and Polymeric Materials (CPM); and also the Affiliate faculty in the Materials and Nanotechnology (MNT) Program and Biomedical Engineering (BME) Program at NDSU.