Generative BigSMILES: an extension for polymer informatics, computer simulations & ML/AI

Abstract

The BigSMILES notation, a concise tool for polymer ensemble representation, is augmented here by introducing an enhanced version called generative BigSMILES. G-BigSMILES is designed for generative workflows, and is complemented by tailored software tools for ease of use. This extension integrates additional data, including reactivity ratios (or connection probabilities among repeat units), molecular weight distributions, and ensemble size. An algorithm, interpretable as a generative graph is devised that utilizes these data, enabling molecule generation from defined polymer ensembles. Consequently, the G-BigSMILES notation allows for efficient specification of complex molecular ensembles via a streamlined line notation, thereby providing a foundational tool for automated polymeric materials design. In addition, the graph interpretation of the G-BigSMILES notation sets the stage for robust machine learning methods capable of encapsulating intricate polymeric ensembles. The combination of G-BigSMILES with advanced machine learning techniques will facilitate straightforward property determination and in silico polymeric material synthesis automation. This integration has the potential to significantly accelerate materials design processes and advance the field of polymer science.