Universal Phase Identification of Block Copolymers from Physics-informed Machine Learning

Block copolymers play a vital role in materials science due to their diverse self-assembly behavior. Traditionally, exploring the phase space of block copolymer self-assembly and associated structure-property re- lationships involves iterative synthesis, characterization, and theory, which is labor-intensive both experimentally and computationally. Here, we intro- duce a versatile, high-throughput workflow towards materials discovery that integrates controlled polymerization and automated chromatographic separa- tion 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 datasets 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 mor- phologies 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 dataset. 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 combi- nation 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.