Methods Tutorials
Hands-on tutorials for ML methods used in science.
Graph Neural Networks
| Tutorial | Topics | Format |
|---|---|---|
| DeepChem Tutorials | GNNs, molecular graphs | Jupyter |
| PyTorch Geometric | General GNN tutorials | Colab |
Transformers & LLMs
| Tutorial | Topics | Format |
|---|---|---|
| Transformers for Chemistry | LLMs in chemistry/materials | Jupyter |
| Neural Networks for Chemists | NN fundamentals | Jupyter |
Active Learning
| Tutorial | Topics | Format |
|---|---|---|
| Practical Cheminformatics | Active learning for drug discovery | Jupyter |
Running Tutorials
conda create -n methods python=3.10
conda activate methods
# Core ML
pip install torch scikit-learn jupyter
# For GNNs
pip install torch-geometric
# For chemistry/materials
pip install deepchem rdkit