Machine Learning on Molecules and Molecular Fingerprints

"Machine Learning on Molecules and Molecular Fingerprints" workshops, ML in PL 2024 conference

Presentation slides are available here.

Jupyter Notebooks with exercises:

1. RDKit intro
2. Molecular property prediction
3. Virtual screening

For solutions to the exercises, see the "_solution.ipynb" files, i.e.:

1. RDKit intro solution
2. Molecular property prediction solution
3. Virtual screening solution

For self-paced learning, recommended order is doing parts in sequence. For each part, start with lecture slides for that part, do exercises, and compare with solutions.