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arXiv · 2412.00498

Uni-Electrolyte: An Artificial Intelligence Platform for Designing Electrolyte Molecules for Rechargeable Batteries

Xiang Chen·Mingkang Liu·Shiqiu Yin·Yu-Chen Gao·Nan Yao·Qiang Zhang
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Abstract

Electrolyte is a very important part of rechargeable batteries such as lithium batteries. However, the electrolyte innovation is facing grand challenges due to the complicated solution chemistry and infinite molecular space (>1060 for small molecules). This work reported an artificial intelligence (AI) platform, namely Uni-Electrolyte, for designing advanced electrolyte molecules, which mainly includes three parts, i.e. EMolCurator, EMolForger, and EMolNetKnittor. New molecules can be designed by combining high-throughput screening and generative AI models from more than 100 million alternative molecules in the EMolCurator module. The molecule properties including frontier molecular orbital information, formation energy, binding energy with a Li ion, viscosity, and dielectric constant, can be adopted as the screening parameters. The EMolForger, and EMolNetKnittor module can predict the retrosynthesis pathway and reaction pathway with electrodes for a given molecule, respectively. With the assist of advanced AI methods, the Uni-Electrolyte is strongly supposed to discover new electrolyte molecules and chemical principles, promoting the practical application of next-generation rechargeable batteries.

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Xiang Chen, Mingkang Liu, Shiqiu Yin, Yu-Chen Gao, Nan Yao, Qiang Zhang. 2024-11-30. Uni-Electrolyte: An Artificial Intelligence Platform for Designing Electrolyte Molecules for Rechargeable Batteries. https://arxiv.org/abs/2412.00498

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