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arXiv 2406.19792cs.LGcs.ET
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利用基于Transformer的分子表示模型改进电解质配方的性能预测

Improving Performance Prediction of Electrolyte Formulations with Transformer-based Molecular Representation Model

IBM Research - Tokyo(IBM东京研究院);IBM Almaden Research Center(IBM阿尔马登研究中心)

Indra Priyadarsini, Vidushi Sharma, Seiji Takeda, Akihiro Kishimoto, Lisa Hamada, Hajime Shinohara

AI总结:

本文提出一种基于Transformer的分子表示模型来捕捉电解质配方表示,并在两个电池性质预测任务上验证其性能优于现有最优方法。

摘要:

开发高效且高性能的电解质对于推进能源存储技术(尤其是电池技术)至关重要。预测电池电解质的性能依赖于各组成成分之间复杂的相互作用。因此,一种能够巧妙捕捉这些关系并形成配方稳健表示的策略,对于与机器学习模型集成以准确预测性质而言必不可少。在本文中,我们提出了一种新方法,利用基于Transformer的分子表示模型来有效且高效地捕捉电解质配方的表示。所提方法的性能在两个电池性质预测任务上进行了评估,结果表明其性能优于当前最先进的方法。

英文摘要:

Development of efficient and high-performing electrolytes is crucial for advancing energy storage technologies, particularly in batteries. Predicting the performance of battery electrolytes rely on complex interactions between the individual constituents. Consequently, a strategy that adeptly captures these relationships and forms a robust representation of the formulation is essential for integrating with machine learning models to predict properties accurately. In this paper, we introduce a novel approach leveraging a transformer-based molecular representation model to effectively and efficiently capture the representation of electrolyte formulations. The performance of the proposed approach is evaluated on two battery property prediction tasks and the results show superior performance compared to the state-of-the-art methods.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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