Ready for Hands-On
Deep Learning Frameworks
| Tool | Description |
|---|---|
| PyTorch | Primary DL framework for science |
| PyTorch Geometric | Graph neural networks |
| DeepChem | ML for chemistry and life sciences |
Tutorials
DeepChem Tutorials
Jupyter
GNNs
Molecular property prediction
Scientific Computing for Chemists
Jupyter
Python basics
NumPy
Pandas
MolSSI Python Scripting
Jupyter
Python for molecular sciences
Environment Setup
Google Colab: Most tutorials can be run directly in Google Colab without local setup. Look for the “Open in Colab” badge.
Local Setup
conda create -n ai4science python=3.10
conda activate ai4science
pip install jupyter pandas numpy scikit-learn matplotlib torchConferences
| Conference | Focus | Timing |
|---|---|---|
| NeurIPS | AI4Science workshop | December |
| ICML | ML4Science workshops | July |
| ICLR | Science-focused papers | May |