GNNs For Chemists

GNNs For Chemists

Implementations of different graph neural networks (GNNs) from scratch for Chemists. You can find the course on my Github: GNNs-For-Chemists

Project Description

This repository serves as an educational resource for chemists and researchers interested in applying Graph Neural Networks to chemical problems. Each notebook progressively builds upon fundamental concepts, from basic graph representation of molecules to advanced molecular property prediction models.

Citation

If you use this repository in your research, please cite it as:

@misc{gnns_for_chemists,
  author = {Fooladi, Hosein},
  title = {GNNs For Chemists: Implementations of Graph Neural Networks from Scratch for Chemical Applications},
  year = {2025},
  publisher = {GitHub},
  journal = {GitHub repository},
  howpublished = {\url{https://github.com/HFooladi/GNNs-For-Chemists}},
  note = {Educational resource for chemists, pharmacists, and researchers interested in applying Graph Neural Networks to chemical problems}
}