2026-03-16 アルゴンヌ国立研究所（ANL）
A vibrant array of electrochromic polymer samples showcases precise color tuning achieved through AI-driven inverse design, highlighting advancements in materials for smart display technologies. (Image by Argonne National Laboratory.)
＜関連情報＞
- https://www.anl.gov/article/inverse-design-a-new-pathway-to-custom-functional-polymers
- https://pubs.acs.org/doi/10.1021/jacs.5c12241
高効率かつ高精度な電気変色性ポリマーの自律合成と逆設計 Autonomous Synthesis and Inverse Design of Electrochromic Polymers with High Efficiency and Accuracy
Yukun Wu,Aikaterini Vriza,Doga Ozgulbas,Rafael Vescovi,Jianing Zhou,Zhiyang Wang,Shiyu Hu,Yuepeng Zhang,Qiaomu Yang,Anna M. Österholm,John R. Reynolds,Subramanian K. R. S. SankaranarayananMaria K. Y. Chan,,Ian T. Foster,Jianguo Mei,Henry Chan,Jie Xu
Journal of the American Chemical Society Published: November 21, 2025
DOI:https://doi.org/10.1021/jacs.5c12241
Abstract
The design and synthesis of functional polymers, aimed at targeted properties through specific structures, have long been challenged by their complex and often nonlinear structure–property relationships. Key processes, including knowledge accumulation for predictive design and experimental refinement and validation, are traditionally labor-insensitive and time-consuming, making it difficult to balance accuracy and efficiency. Here, we introduce an accelerated, autonomous system for the on-demand synthesis of electronic polymers that achieves the desired electrochromic functionality with high accuracy and efficiency. Our approach leverages large language model-assisted data mining, a physics-informed copolymer machine learning model, and an AI-driven autonomous robotic workflow in the Polybot lab. Within 72 h, Polybot autonomously synthesized electrochromic polymers (ECPs) with targeted, previously-unreported color values, including green polymers with specific absorption profiles, precisely fine-tuning copolymer structures with a 5% step size in comonomer composition within a three-monomer system. A publicly accessible ECP informatics database has also been created to foster knowledge exchange.
