Laboratory of AI for Electrochemistry (referred to as "AI4EC Lab") was established in 2022 through a collaboration between the Tan Kah Kee Innovation Laboratory and the AI for Science Institute (AISI, Beijing). Centered on the mission of "AI for Science to Accelerate innovations in Electrochemical Science and Engineering", AI4EC Lab is committed to integrating artificial intelligence with electrochemical theory to develop intelligent algorithms and machine learning models. This integration aims to accelerate fundamental innovations in electrochemistry while driving the expansion of its applications.

Currently, the team is working on two major directions:

First, using machine learning algorithms to speed up ab initio molecular dynamics simulation, developing solutions for simulatiion of complex material structures and computing physicochemical properties in electrochemical systems, thereby aiding in selecting and designing functional materials.

Second, developing intelligent spectroscopic computation and analysis platforms for complex electrochemical systems, establishing "spectral-structural" AI models, which could help the in situ and operando characterization detection of electrochemical devices.

第一，针对表界面等复杂化学体系，部署跨尺度智能模型，实现研究体系复杂度的量级跨越，力争实现原始创新，产生新理论和新发现；

第二，基于自构的第一性原理精度的高质量材料表征和物化性质数据库，发展专业领域生成式智能模型，结合高通量、自动化合成和表征实验，针对能源、芯片化学等领域，力争实现材料智能设计和器件优化。