Foundations of Machine Learning For Chemistry

The future of chemistry will increasingly involve more AI and specifically standard machine learning methods. Undergraduate chemistry majors need to gain some understanding of what machine learning is and how it is used in chemistry. This Foundations Course serves as an introductory-level, hands-on guide for the next generation of chemists, integrating foundational machine learning and AI concepts directly into the general chemistry curriculum. Through a suite of custom-built, interactive applications and carefully designed experiments, this text demystifies the "black box" of modern AI.

Students will move beyond theory to actively build, train, and critique models, all while developing a robust portfolio of Python code and ethical reflections. From the fundamentals of data pre-processing and model evaluation to the advanced applications of neural networks and computer vision, this curriculum prepares students to be responsible, effective, and AI-augmented scientists, ready to tackle the challenges of a data-driven world.