Automatic polymer design tool integrates machine learning and molecular simulation

Automatic polymer design tool integrates machine learning and molecular simulation



A research group has developed a spaceer, an advanced polymer material design tool that integrates machine learning with molecular simulation. As a proof of the concept, the group successfully synthesized the new optical polymer that exceeds the refractory index and the empirical boundaries of the ABBE number. The research was published in NPJ computational material on 28 January 2025.