- Introduction to workshop (Dr. Sapna Sarupria)
- Why ML for molecules? (Dr. Chris Bartel)
- Introduction to computational framework (Dr. Eric Jankowski)
- Some definitions and principles in ML (pdf slides)
- Some python tools useful in ML -
numpy,matplotlibandpandas(Jupyter notebook)
- Supervised learning and an introduction to machine learning through regression (pdf slides)
- Python notebook for regression as maachine learning (Jupyter notebook)
- Validation in Machine Learning (pdf slides)
- Python notebook for cross-validation (Jupyter notebook)