The recent successes of the Materials Genome Initiative have opened up new opportunities for data-centric informatics approaches in several subfi elds of materials research, including in polymer science and engineering. Polymers, being inexpensive and possessing a broad range of tunable properties, are widespread in many technological applications. The vast chemical and morphological complexity of polymers though gives rise to challenges in the rational discovery of new materials for specifi c applications. The nascent fi eld of polymer informatics seeks to provide tools and pathways for accelerated property prediction (and materials design) via surrogate machine learning models built on reliable past data. We have carefully accumulated a data set of organic polymers whose properties were obtained either computationally (bandgap, dielectric constant, refractive index, and atomization energy) or experimentally (glass transition temperature, solubility parameter, and density). A fingerprinting scheme that captures atomistic to morphological structural features was developed to numerically represent the polymers. Machine learning models were then trained by mapping the fi ngerprints (or features) to properties. Once developed, these models can rapidly predict properties of new polymers (within the same chemical class as the parent data set) and can also provide uncertainties underlying the predictions. Since different properties depend on diff erent length-scale features, the prediction models were built on an optimized set of features for each individual property. Furthermore, these models are incorporated in a user-friendly online platform named Polymer Genome (www.polymergenome.org ). Systematic and progressive expansion of both chemical and property spaces are planned to extend the applicability of Polymer Genome to a wide range of technological domains.

Polymer genome: A data-powered polymer informatics platform for property predictions

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.