AI for Chemistry

Chemistry provides the foundational knowledge and tools for many fields such as drug discovery, materials science, and molecular design. Among the numerous advancements on the topic of AI for chemistry, this chapter introduces AlphaFlow, a reinforcement learning (RL)-guided self-driving lab (SDL) that integrates machine learning with automated experimentation. Additionally, it highlights the role of large language models (LLMs) in chemical research. Coscientist, an intelligent agent powered by GPT-4, demonstrates the potential of LLMs in autonomously designing, planning, and executing complex scientific experiments. This integration of laboratory automation with LLMs showcases AI’s ability to revolutionize chemical research by enhancing chemical synthesis planning, data analysis, and experiment execution.