Abstract: With the rapid advancements in computational chemistry and artificial intelligence technologies, their integration into chemical education has become increasingly vital. This experimental course is specifically tailored for senior undergraduate and graduate chemistry students, providing a comprehensive platform that merges computational chemistry with machine learning methodologies to explore the bond dissociation energies of organic compounds in depth. The curriculum covers fundamental principles and operational techniques of quantum chemical calculation methods, as well as the construction, training, and validation of machine learning models. Through hands-on experience, students will learn to utilize advanced computational tools and algorithms to predict and analyze chemical bond energies, thereby deepening their understanding of chemical reaction mechanisms. The objective of the course is to equip students with proficient data processing and analysis skills, empowering them to independently apply these skills to research chemical problems, thus establishing a strong foundation for future scientific endeavors or interdisciplinary explorations.

Key words: Bond dissociation energy, Computational chemistry, Big data, Machine learning, SMILES