Universal Phase Identification of Block Copolymers From Physics-Informed Machine Learning
Xinyi Fang, Elizabeth A. Murphy, Phillip A. Kohl, Youli Li, Craig J. Hawker, Christopher M. Bates, Mengyang Gu
J. Polym. Sci. Jan. 2024
Abstract: Block copolymers play a vital role in materials science due to their diverse self-assembly behavior. Traditionally, exploring the block copolymer self-assembly and associated structure–property relationships involve iterative synthesis, characterization, and theory, which is labor-intensive both experimentally and computationally. Here, we introduce a versatile, high-throughput workflow toward materials discovery that integrates controlled polymerization and automated chromatographic separation with a novel physics-informed machine-learning algorithm for the rapid analysis of small-angle X-ray scattering data. Leveraging the expansive and high-quality experimental data sets generated by fractionating polymers using automated chromatography, this machine-learning method effectively reduces data dimensionality by extracting chemical-independent features from SAXS data. This new approach allows for the rapid and accurate prediction of morphologies without repetitive and time-consuming manual analysis, achieving out-of-sample predictive accuracy of around 95% for both novel and existing materials in the training data set. By focusing on a subset of samples with large predictive uncertainty, only a small fraction of the samples needs to be inspected to further improve accuracy. Collectively, the synergistic combination of controlled synthesis, automated chromatography, and data-driven analysis creates a powerful workflow that markedly expedites the discovery of structure–property relationships in advanced soft materials.
