Autonomous Synthesis and Inverse Design of Electrochromic Polymers with High Efficiency and Accuracy

ACS Publications

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 timeconsuming, making it difficult to balance accuracy and efficiency. Here, we introduce an accelerated, autonomous system for the ondemand 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 AIdriven 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.

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Autonomous Synthesis and Inverse Design of Electrochromic Polymers with High Efficiency and Accuracy

Yukun Wu 1,2, Aikaterini Vriza 1, Doga Ozgulbas 3, Rafael Vescovi 3, Jianing Zhou 1,2, Zhiyang Wang 2, Shiyu Hu 4, Yuepeng Zhang 4, Qiaomu Yang 1, Anna M. Österholm 5, John R. Reynolds 5, Subramanian K. R. S. Sankaranarayanan 1, Maria K. Y. Chan 1, Ian T. Foster 3, Jianguo Mei 2, Henry Chan 1, Jie Xu 1

1) Nanoscience and Technology Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
2) Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, United States
3) Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
4) Applied Materials Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
5) School of Chemistry & Biochemistry, School of Materials Science & Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
6) Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States

ACS Publications
https://pubs.acs.org/doi/10.1021/jacs.5c12241

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