PolyNC: a natural and chemical language model for the prediction of unified polymer properties

Abstract

Language models exhibit a profound aptitude for addressing multimodal and multidomain challenges, a competency that eludes the majority of off-the-shelf machine learning models. Consequently, language models hold great potential for comprehending the intricate interplay between material compositions and diverse properties, thereby accelerating material design, particularly in the realm of polymers. While past limitations in polymer data hindered the use of data-intensive language models, the growing availability of standardized polymer data and effective data augmentation techniques now opens doors to previously uncharted territories. Here, we present a revolutionary model to enable rapid and precise prediction of Polymer properties via the power of Natural language and Chemical language (PolyNC). To showcase the efficacy of PolyNC, we have meticulously curated a labeled prompt–structure–property corpus encompassing 22 970 polymer data points on a series of essential polymer properties. Through the use of natural language prompts, PolyNC gains a comprehensive understanding of polymer properties, while employing chemical language (SMILES) to describe polymer structures. In a unified text-to-text manner, PolyNC consistently demonstrates exceptional performance on both regression tasks (such as property prediction) and the classification task (polymer classification). Simultaneous and interactive multitask learning enables PolyNC to holistically grasp the structure–property relationships of polymers. Through a combination of experiments and characterizations, the generalization ability of PolyNC has been demonstrated, with attention analysis further indicating that PolyNC effectively learns structural information about polymers from multimodal inputs. This work provides compelling evidence of the potential for deploying end-to-end language models in polymer research, representing a significant advancement in the AI community's dedicated pursuit of advancing polymer science.