Polymer design by interplay of machine learning, computer simulation and expert knowledge
64th ISI World Statistics Congress - Ottawa, Canada
Format: CPS Abstract
Keywords: machine learning, simulation
Session: CPS 69 - Machine learning
Tuesday 18 July 5:30 p.m. - 6:30 p.m. (Canada/Eastern)
There has been rapidly growing demand of polymeric materials coming from different aspects of modern life because of the highly diverse physical and chemical properties of polymers. Polymer informatics is an interdisciplinary research field of polymer science, computer science, information science and machine learning that serves as a platform to exploit existing polymer data for efficient design of functional polymers. In this study, we present two cases studies of successful discovery of new functional polymers using a data-driven approach. The design process involves an interplay between expert knowledge, computer simulation, and machine learning. The proposed method is shown to be superior than the conventional design approach.