Linear regression and gradient descent

Outline

1. Getting started
2. For loops and lists
3. Gradient descent
4. Refactor code to use matrices
5. Multiple linear regression: predicting molecular solvation energies
6. Multiple linear regression using Scikit: predicting molecular solubilities

Videos

Ideas for further coding projects

Linear Regression

• Create a plot with with 5 lines for 5 different choices of b and w
• Create a a plot with 5 lines using b and w obtained after 10, 50, 100, 500, and 1000 iterations

Mutiple Linear Regression

• try using only some of the molecular descriptors to see if you get a lower error for the predicted solubilities
• Find the molecules with the 5 largest errors. Google their names to find the structures. Do they have anything in common?

Inspiration/Further Reading

Linear Regression (Python Implementation)

Matrix Multiplications

ESOL: Estimating Aqueous Solubility Directly from Molecular Structure