Polymer Informatics with Multi-Task Learning

TL;DR

This paper demonstrates that multi-task learning models can effectively predict multiple polymer properties simultaneously, leveraging correlations in data to improve accuracy, efficiency, and interpretability, thereby advancing polymer design.

Contribution

The study introduces multi-task deep learning architectures for polymer property prediction, exploiting dataset correlations and enabling interpretable insights for rational polymer design.

Findings

Multi-task models outperform single-task models in accuracy.

Models are scalable and adaptable with increasing data.

Chemical rules emerge, aiding rational design.

Abstract

Modern data-driven tools are transforming application-specific polymer development cycles. Surrogate models that can be trained to predict the properties of new polymers are becoming commonplace. Nevertheless, these models do not utilize the full breadth of the knowledge available in datasets, which are oftentimes sparse; inherent correlations between different property datasets are disregarded. Here, we demonstrate the potency of multi-task learning approaches that exploit such inherent correlations effectively, particularly when some property dataset sizes are small. Data pertaining to 36 different properties of over $13, 000$ polymers (corresponding to over $23,000$ data points) are coalesced and supplied to deep-learning multi-task architectures. Compared to conventional single-task learning models (that are trained on individual property datasets independently), the multi-task approach is accurate, efficient, scalable, and amenable to transfer learning as more data on the same or different properties become available. Moreover, these models are interpretable. Chemical rules, that explain how certain features control trends in specific property values, emerge from the present work, paving the way for the rational design of application specific polymers meeting desired property or performance objectives.