Machine Learning Enables Polymer Cloud-Point Engineering via Inverse Design

We demonstrate high-accuracy tuning of poly(2-oxazoline) cloud point via machine learning. With a design space of four repeating units and a range of molecular masses, we achieve an accuracy of 4 C root mean squared error (RMSE) in a temperature range of 24– 90 C, employing gradient boosting with decision trees. The RMSE is 3x better than linear and polynomial regression. We perform inverse design via particle-swarm optimization, predicting and synthesizing 17 polymers with constrained design at 4 target cloud points from 37 to 80 C. Our approach challenges the status quo in polymer design with a machine learning algorithm, that is capable of fast and systematic discovery of new polymers.