Abstract: As an emerging technology, artificial intelligence is one of the major ways for new drug research and development with lower costs and higher efficiency. Drug discovery via artificial intelligence has become an important driving force for Chinese pharmaceutical companies to accelerate their pace of innovation and transformation. Based on the relevant domestic and foreign literature and reference materials, this paper focuses on the analysis of the application model of artificial intelligence in the field of new drug research and development, with a summary of the entities and application scenarios of artificial intelligence as well as an exploration of the main challenges facing China's AI-empowered new drug research and development.