摘要Traditional Chinese medicine formula(TCMF)represents a fundamental component of Chinese medical practice,incorporating medical knowledge and practices from both Han Chinese and various ethnic minorities,while providing comprehensive insights into health and disease.The foundation of TCMF lies in its holistic approach,manifested through herbal compatibility theory,which has emerged from extensive clinical experience and evolved into a highly refined knowledge system.Within this framework,Chinese herbal medicines exhibit intricated characteristics,including multi-component interactions,diverse target sites,and varied biological pathways.These complexities pose significant challenges for understanding their molecular mechanisms.Contemporary advances in artificial intelligence(AI)are reshap-ing research in traditional Chinese medicine(TCM),offering immense potential to transform our understanding of the molecular mechanisms underlying TCMFs.This review explores the application of AI in uncovering these mechanisms,highlighting its role in compound absorp-tion,distribution,metabolism,and excretion(ADME)prediction,molecular target identifica-tion,compound and target synergy recognition,pharmacological mechanisms exploration,and herbal formula optimization.Furthermore,the review discusses the challenges and op-portunities in AI-assisted research on TCMF molecular mechanisms,promoting the moderniz-ation and globalization of TCM.