SPACIER: On-Demand Polymer Design with Fully Automated All-Atom Classical Molecular Dynamics Integrated into Machine Learning Pipelines

TL;DR

SPACIER is an open-source tool that combines automated all-atom molecular dynamics with machine learning to efficiently design polymers with optimized optical properties, overcoming previous computational and automation barriers.

Contribution

It introduces SPACIER, integrating molecular simulations and Bayesian optimization for automated polymer design, a novel approach in the field.

Findings

Successfully designed optical polymers exceeding Pareto tradeoffs.

Automated pipeline reduces computational costs and manual effort.

Demonstrated practical application with real polymer synthesis.

Abstract

Machine learning has rapidly advanced the design and discovery of new materials with targeted applications in various systems. First-principles calculations and other computer experiments have been integrated into material design pipelines to address the lack of experimental data and the limitations of interpolative machine learning predictors. However, the enormous computational costs and technical challenges of automating computer experiments for polymeric materials have limited the availability of open-source automated polymer design systems that integrate molecular simulations and machine learning. We developed SPACIER, an open-source software program that integrates RadonPy, a Python library for fully automated polymer property calculations based on all-atom classical molecular dynamics into a Bayesian optimization-based polymer design system to overcome these challenges. As a proof-of-concept study, we successfully synthesized optical polymers that surpass the Pareto boundary formed by the tradeoff between the refractive index and Abbe number.