Electronic, redox, and optical property prediction of organic π-conjugated molecules through a hierarchy of machine learning approaches
Abstract
A hierarchical series of machine learning models are developed to provide robust predictions of the electronic, redox, and optical properties of π-conjugated molecules.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2023
- Source ID
- 10.1039/d2sc04676h
Entities
People
- Balaji Sesha Sarath Pokuri
- Baskar Ganapathysubramanian
- Chad Risko
- Parker Sornberger
- Rebekah Duke
- Vinayak Bhat
Organizations
- Iowa State University
- National Science Foundation
- Office of Naval Research
- University of Kentucky