Foundations of Machine Learning in Chemistry

Chemistry is changing, and this book helps students change with it. This work brings core AI and machine learning concepts into the general chemistry classroom through clear explanations and hands-on labs. Designed for students new to coding and data science, it helps demystify the black box of modern AI while reinforcing essential chemistry skills. With custom-built applications and carefully structured experiments, this book gives the next generation of chemists the tools they need to explore and analyze an evolving scientific landscape. Students start by using machine learning to explore real chemical data. They analyze real datasets and build models from the ground up. As they work, they create a personal portfolio of Python code and ethical reflections. From data cleaning and model evaluation to neural networks and image recognition, this curriculum equips future scientists to engage with AI thoughtfully and skillfully in a world shaped by data.