Design of polyimides with targeted glass transition temperature using a graph neural network
Haoke Qiu, Xuepeng Qiu, Xuemin Dai, Zhao‐Yan Sun
Abstract
Models were obtained to predict the T g of polyimides and compared with the experimental results. 110 polyimides are screened through high-throughput calculations and chemical knowledge. Novel molecular design guidelines are provided.
Topics & Concepts
Materials scienceGlass transitionArtificial neural networkPolymerComposite materialMachine learningComputer scienceSynthesis and properties of polymersEpoxy Resin Curing ProcessesMachine Learning in Materials Science