AI Discovers Super Polymer That Balances Strength and Flexibility

Researchers from East China University of Science and Technology have developed a groundbreaking AI-assisted materials-genome approach that revolutionizes the design of high-performance thermosetting polyimide films. By treating polymer substructures as molecular "genes," the team used machine learning to screen over 1,700 phenylethynyl-terminated polyimide candidates and identified a superior formulation called PPI-TB that simultaneously achieves high Young's modulus, tensile strength, and elongation at break. The study, published in the Chinese Journal of Polymer Science with DOI 10.1007/s10118-025-3403-x, employed Gaussian process regression models trained on extensive experimental data to predict three key mechanical parameters with remarkable accuracy, validated through both molecular dynamics simulations and laboratory testing.

The breakthrough addresses a long-standing challenge in materials science where optimizing one mechanical property typically compromises others—high stiffness often reduces toughness, and vice versa. Traditional trial-and-error synthesis methods have proven slow, costly, and limited in exploring complex molecular spaces. The new AI-driven strategy not only identified PPI-TB as outperforming established benchmark polyimides like PETI-1 and O-O-3 but also revealed crucial design principles through gene analysis. The research showed that conjugated aromatic structures enhance stiffness, heteroatoms strengthen molecular interactions, and flexible units containing silicon or sulfur improve elongation, providing valuable insights for future polymer development.

According to corresponding author Prof. Li-Quan Wang, this approach "treats molecular design like decoding a genome," allowing researchers to explore material possibilities that would take decades by conventional means. The methodology provides a universal, scalable framework that drastically reduces development time and costs while enabling the creation of polymers with precisely targeted combinations of mechanical properties. This advancement has significant implications for industries relying on high-performance polymers, including aerospace, flexible electronics, micro-display technologies, and circuit substrates, potentially accelerating innovation across multiple technological sectors.