Search for: All records

Abstract Polymers are a vital part of everyday life. Their chemical universe is so large that it presents unprecedented opportunities as well as significant challenges to identify suitable application-specific candidates. We present a complete end-to-end machine-driven polymer informatics pipeline that can search this space for suitable candidates at unprecedented speed and accuracy. This pipeline includes a polymer chemical fingerprinting capability called polyBERT (inspired by Natural Language Processing concepts), and a multitask learning approach that maps the polyBERT fingerprints to a host of properties. polyBERT is a chemical linguist that treats the chemical structure of polymers as a chemical language. The present approach outstrips the best presently available concepts for polymer property prediction based on handcrafted fingerprint schemes in speed by two orders of magnitude while preserving accuracy, thus making it a strong candidate for deployment in scalable architectures including cloud infrastructures. 

Abstract Density functional theory (DFT) has been a critical component of computational materials research and discovery for decades. However, the computational cost of solving the central Kohn–Sham equation remains a major obstacle for dynamical studies of complex phenomena at-scale. Here, we propose an end-to-end machine learning (ML) model that emulates the essence of DFT by mapping the atomic structure of the system to its electronic charge density, followed by the prediction of other properties such as density of states, potential energy, atomic forces, and stress tensor, by using the atomic structure and charge density as input. Our deep learning model successfully bypasses the explicit solution of the Kohn-Sham equation with orders of magnitude speedup (linear scaling with system size with a small prefactor), while maintaining chemical accuracy. We demonstrate the capability of this ML-DFT concept for an extensive database of organic molecules, polymer chains, and polymer crystals.