Zero-Shot Discovery of High-Performance, Low-Cost Organic Battery Materials Using Machine Learning
Jaehyun Park1, Farshud Sorourifar2, Madhav R Muthyala2
1Department of Chemistry & Biochemistry, The Ohio State University, 100 West 18th Avenue, Columbus, Ohio 43210, United States.
Journal of the American Chemical Society
|November 1, 2024
Summary
We developed SPARKLE, a framework for discovering sustainable organic electrode materials (OEMs) using AI. This AI approach significantly improves battery performance and reduces costs compared to traditional methods.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Organic electrode materials (OEMs) offer sustainable alternatives to metal-based electrodes due to their abundance and structural diversity.
- Exploring the vast design space of OEMs via traditional trial-and-error is inefficient and costly.
Purpose of the Study:
- To develop a computational framework, SPARKLE, for accelerated discovery of high-performance, cost-effective, and stable OEMs.
- To enable zero-shot predictions of novel OEMs balancing specific energy, solubility, and synthesizability.
Main Methods:
- Integration of computational chemistry, molecular generation, and machine learning within the SPARKLE framework.
- Deployment of SPARKLE across a large design space (>670,000 organic compounds) for candidate identification.
- Experimental synthesis and battery performance testing of 27 novel OEM candidates.
Main Results:
- SPARKLE demonstrated superior performance over black-box ML algorithms in interpolation and extrapolation tasks.
- Identified approximately 5000 novel OEM candidates, with 62.9% exceeding benchmark performance metrics.
- Synthesized OEMs showed a 3-fold improvement over human-selected materials, with top performers surpassing state-of-the-art specific energy and stability at lower cost.
Conclusions:
- The SPARKLE framework enables efficient and accurate discovery of advanced organic electrode materials.
- AI-driven material discovery accelerates the development of sustainable and high-performance batteries.
- SPARKLE-identified OEMs represent a significant advancement in cost-effective and sustainable energy storage solutions.
