Can LLMs Predict Polymer Physics Just by Reading Synthesis and Processing Prose?

Yuchu Liu; Rui Zhu; Jingwei Xiong; Haixu Tang

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arXiv · 2605.08255

Can LLMs Predict Polymer Physics Just by Reading Synthesis and Processing Prose?

Yuchu Liu·Rui Zhu·Jingwei Xiong·Haixu Tang

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Abstract

Can large language models predict physical and mechanical polymer properties simply by reading unstructured scientific prose? Polymer performance is rarely determined by chemical structure alone; identical nominal polymers can exhibit drastically different behaviors depending on their synthesis route, processing history, morphology, and testing conditions. Yet, state-of-the-art polymer property models typically rely on structure-only representations -- such as SMILES or molecular graphs -- which strip away this vital experimental context. In this work, we introduce \textbf{PolyLM}, a natural-language-only, process- and condition-aware framework that predicts materials performance directly from full-text literature. By circumventing structural inputs entirely, PolyLM preserves the nuanced, unstructured descriptions of synthesis and processing reported by domain scientists. To train this framework, we curated an unprecedented, literature-scale dataset encompassing 185,000 scientific papers and over 276,400 unique polymer samples across 22 physical, mechanical, and thermal properties. We fine-tuned a massive 9-billion-parameter language model (Qwen3.5-9B) using Low-Rank Adaptation (LoRA) and task-level uncertainty weighting. Evaluated on 68,283 held-out observations, the model achieves remarkably high predictive accuracy, establishing new state-of-the-art benchmarks for complex properties. Across the 22 diverse targets, the model achieves a median $R^2$ of 0.74, with predictions for key thermal, mechanical, and physicochemical properties frequently surpassing an $R^2$ of 0.80. These results unequivocally demonstrate that natural language is a powerful, highly scalable interface for realistic materials performance prediction.

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Yuchu Liu, Rui Zhu, Jingwei Xiong, Haixu Tang. 2026-05-07. Can LLMs Predict Polymer Physics Just by Reading Synthesis and Processing Prose?. https://arxiv.org/abs/2605.08255

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