Optimal high-throughput virtual screening pipeline for efficient selection of redox-active organic materials

iScience. 2022 Dec 6;26(1):105735. doi: 10.1016/j.isci.2022.105735. eCollection 2023 Jan 20.


As global interest in renewable energy continues to increase, there has been a pressing need for developing novel energy storage devices based on organic electrode materials that can overcome the shortcomings of the current lithium-ion batteries. One critical challenge for this quest is to find materials whose redox potential (RP) meets specific design targets. In this study, we propose a computational framework for addressing this challenge through the effective design and optimal operation of a high-throughput virtual screening (HTVS) pipeline that enables rapid screening of organic materials that satisfy the desired criteria. Starting from a high-fidelity model for estimating the RP of a given material, we show how a set of surrogate models with different accuracy and complexity may be designed to construct a highly accurate and efficient HTVS pipeline. We demonstrate that the proposed HTVS pipeline construction and operation strategies substantially enhance the overall screening throughput.

PMID:36582827 | PMC:PMC9793274 | DOI:10.1016/j.isci.2022.105735


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