Machine learning enables polymer cloud-point engineering via inverse design

Code

• github.com/LiQianxiao/CloudPoint-MachineLearning
  OfficialIn papertf★ 0

Abstract

Inverse design is an outstanding challenge in disordered systems with multiple length scales such as polymers, particularly when designing polymers with desired phase behavior. 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.

Tasks

Reproductions