README.md

Deep Architectures

Session 1: Dr. Yamil Colon

Learning Curves (Python Notebook)

• Underfit vs. overfit and how to diagnose
• Training MLPs in pytorch
• Hyperparameters

Session 2: Dr. Yamil Colon

Featurization (Python Notebook)

• Describing chemistry and characteristics
• One-hot encodings
• SMILES, SMARTS, SELFIES

Session 3: Dr. Yamil Colon

Active Learning in ML (Python Notebook)

• Uncertainty estimates
• GPs

Session 4: Keynote Talk: Dr. Ellad Tadmor