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.

First, deploy cross-scale intelligent models for complex chemical systems such as surfaces and interfaces, enabling a significant leap in the complexity level of research systems, and striving for original innovations that lead to new theories and discoveries;

Second, leveraging our self-constructed high-quality materials characterization and physicochemical property database with first-principles accuracy, develop domain-specific generative AI models. Combined with high-throughput and automated synthesis and characterization experiments, we aim to achieve intelligent materials design and device optimization in fields such as energy and semiconductor chemistry.