تقرير
Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design
| العنوان: | Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design |
|---|---|
| المؤلفون: | Zeng, Boshen, Chen, Sian, Liu, Xinxin, Chen, Changhong, Deng, Bin, Wang, Xiaoxu, Gao, Zhifeng, Zhang, Yuzhi, E, Weinan, Zhang, Linfeng |
| سنة النشر: | 2024 |
| المجموعة: | Computer Science Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics, Computer Science - Artificial Intelligence |
| الوصف: | Advancements in lithium battery technology heavily rely on the design and engineering of electrolytes. However, current schemes for molecular design and recipe optimization of electrolytes lack an effective computational-experimental closed loop and often fall short in accurately predicting diverse electrolyte formulation properties. In this work, we introduce Uni-ELF, a novel multi-level representation learning framework to advance electrolyte design. Our approach involves two-stage pretraining: reconstructing three-dimensional molecular structures at the molecular level using the Uni-Mol model, and predicting statistical structural properties (e.g., radial distribution functions) from molecular dynamics simulations at the mixture level. Through this comprehensive pretraining, Uni-ELF is able to capture intricate molecular and mixture-level information, which significantly enhances its predictive capability. As a result, Uni-ELF substantially outperforms state-of-the-art methods in predicting both molecular properties (e.g., melting point, boiling point, synthesizability) and formulation properties (e.g., conductivity, Coulombic efficiency). Moreover, Uni-ELF can be seamlessly integrated into an automatic experimental design workflow. We believe this innovative framework will pave the way for automated AI-based electrolyte design and engineering. |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2407.06152 |
| رقم الأكسشن: | edsarx.2407.06152 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |