README.md

Introduction to Machine Learning for Molecular Science

Session 1

• Introduction to workshop (Dr. Sapna Sarupria)
• Why ML for Molecules? (Dr. Yamil Colon) (pdf)
• Introduction to computational framework (Dr. Eric Jankowski)
• Some definitions and principles in ML (Dr. Michael Shirts) (pdf)

Session 2 (Dr. Michael Shirts)

• Some definitions and principles in ML (continued)
• Some python tools useful in ML - numpy, matplotlib and pandas (Jupyter notebook)

Session 3 (Dr. Michael Shirts)

• Supervised learning and an introduction to machine learning through regression (pdf)
• Python notebook for regression as maachine learning (Jupyter notebook)

Session 4 (Dr. Michael Shirts)

• Data and Validation in Machine Learning (pdf)
• Python notebook for cross-validation (Jupyter notebook)