Teaching and Evaluating LLMs to Reason About Polymer Design Related Tasks
On the map: LLM reasoning → Clinical and biomedical applications
Abstract (arXiv)
Research in AI4Science has shown promise in many science applications, including polymer design. However, current LLMs are ineffective in this problem space because: (i) most models lack polymer-specific knowledge, and (ii) existing aligned models have limited coverage of knowledge and capabilities relevant to polymer design. Addressing this, we introduce PolyBench, a large-scale training and test benchmark dataset of more than 125K polymer design-related tasks, leveraging a knowledge base of more than 13 million data points obtained from experimental and synthetic data sources to ensure broad coverage of polymers and their properties. For effective alignment using PolyBench, we introduce a knowledge-augmented reasoning distillation method that augments this dataset with structured CoT. Furthermore, tasks in PolyBench are organized from simple to complex analytical reasoning problems, enabling generalization tests and diagnostic probes across the problem space. Experiments show that small- and mid- sized language models (SLMs) with 7B to 32BB parameters, trained on PolyBench, outperform similar-sized models and remain competitive with closed-source frontier LLMs on PolyBench's test dataset, while demonstrating performance gains on external polymer benchmarks. Dataset and associated code available at https://github.com/StonyBrookNLP/PolyBench.
Key facts. No citing papers in the map yet (data through 14 Oct 2026). Placed in Clinical and biomedical applications, one of 17 directions in LLM reasoning. Builds on 11 of its 72 references that are in the map. First posted on arXiv 22 Jan 2026.
Builds on
11 of 72 references.
Closest ancestors · 1
Same direction, newest first
Other references · 10
- 2024Qwen2.5 Technical Reportcited by 4,942
- 2023GPQA: A Graduate-Level Google-Proof Q&A Benchmarkcited by 2,879
- 2025gpt-oss-120b & gpt-oss-20b Model Cardcited by 1,386
- 2024Phi-4 Technical Reportcited by 711
- 2024LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Datasetcited by 128
- 2024ChemLLM: A Chemical Large Language Modelcited by 106
- 2022TransPolymer: a Transformer-based language model for polymer property predictionscited by 43
- 2024Are large language models superhuman chemists?cited by 34
- 2024Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planningcited by 29
- 2025Multimodal machine learning with large language embedding model for polymer property predictioncited by 5
Built on by
Not cited yet.
Similar, not cited
Close in wording, no citation either way
- 2026PolyReal: A Benchmark for Real-World Polymer Science Workflows
- 2026PolyFusionAgent: A Multimodal Foundation Model and Autonomous AI Assistant for Polymer Property Prediction and Inverse Design
- 2026Polymer-Agent: Large Language Model Agent for Polymer Design
- 2024Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties
- 2025Fine-Tuning Vision-Language Models for Multimodal Polymer Property Prediction
- 2026Autonomous Multi-Agent AI for High-Throughput Polymer Informatics: From Property Prediction to Generative Design Across Synthetic and Bio-Polymers
- 2025MatSciBench: Benchmarking the Reasoning Ability of Large Language Models in Materials Science
- 2025MSQA: Benchmarking LLMs on Graduate-Level Materials Science Reasoning and Knowledge