A high-throughput experimentation platform for data-driven discovery in electrochemistry
Dian-Zhao Lin, Kai-Jui Pan, Yuyin Li, Charles B. Musgrave III, Lingyu Zhang, Krish N. Jayarapu, Tianchen Li, Jasmine Vy Tran, William A. Goddard III, Zhengtang Luo, Yayuan Liu
Abstract
Automating electrochemical analyses combined with artificial intelligence is poised to accelerate discoveries in renewable energy sciences and technologies. This study presents an automated high-throughput electrochemical characterization (AHTech) platform as a cost-effective and versatile tool for rapidly assessing liquid analytes. The Python-controlled platform combines a liquid handling robot, potentiostat, and customizable microelectrode bundles for diverse, reproducible electrochemical measurements in microtiter plates, minimizing chemical consumption and manual effort. To showcase the capability of AHTech, we screened a library of 180 small molecules as electrolyte additives for aqueous zinc metal batteries, generating data for training machine learning models to predict Coulombic efficiencies. Key molecular features governing additive performance were elucidated using Shapley Additive exPlanations and Spearman's correlation, pinpointing high-performance candidates like cis -4-hydroxy- d -proline, which achieved an average Coulombic efficiency of 99.52% over 200 cycles. The workflow established herein is highly adaptable, offering a powerful framework for accelerating the exploration and optimization of extensive chemical spaces across diverse energy storage and conversion fields.
Group Members
Lin, D., Pan, K., Li, Y., III, C. B. M., Zhang, L., Jayarapu, K. N., Li, T., Tran, J. V., III, W. A. G., Luo, Z., & Liu, Y. (2025). A high-throughput experimentation platform for data-driven discovery in electrochemistry. *Science Advances*, *11*(14), eadu4391. https://doi.org/10.1126/sciadv.adu4391