Polymer-Agent: Large Language Model Agent for Polymer Design

TL;DR

Polymer-Agent is a large language model-based framework that enables laboratory researchers to predict, generate, and modify polymer structures with considerations for synthetic accessibility, streamlining the polymer discovery process.

Contribution

It introduces a closed-loop LLM-powered tool for polymer design that integrates property prediction, structure generation, and modification, addressing accessibility and resource limitations.

Findings

Provides a user-friendly terminal interface for polymer discovery.

Incorporates synthetic accessibility scores to guide polymer generation.

Facilitates rapid, resource-efficient polymer research for laboratory scientists.

Abstract

On-demand Polymer discovery is essential for various industries, ranging from biomedical to reinforcement materials. Experiments with polymers have a long trial-and-error process, leading to use of extensive resources. For these processes, machine learning has accelerated scientific discovery at the property prediction and latent space search fronts. However, laboratory researchers cannot readily access codes and these models to extract individual structures and properties due to infrastructure limitations. We present a closed-loop polymer structure-property predictor integrated in a terminal for early-stage polymer discovery. The framework is powered by LLM reasoning to provide users with property prediction, property-guided polymer structure generation, and structure modification capabilities. The SMILES sequences are guided by the synthetic accessibility score and the synthetic complexity score (SC Score) to ensure that polymer generation is as close as possible to synthetically accessible monomer-level structures. This framework addresses the challenge of generating novel polymer structures for laboratory researchers, thereby providing computational insights into polymer research.