The Paton Research Group develops computational tools to accelerate chemical discovery. We combine quantum chemistry, machine learning, and software engineering to create practical solutions for synthetic and computational chemists worldwide.
Our work focuses on:
- 🧪 Reaction Mechanism - Accurate free energy calculations and energy profiles
- 🎯 Molecular Descriptors - Quantifying molecular shape and sterics
- 🤖 Machine Learning - Deep learning for chemical property prediction
- 🛠️ Open-Source Tools - Building accessible software for the chemistry community
Quantum Chemistry: Gaussian • ORCA • Q-Chem • Psi4
Machine Learning: TensorFlow • PyTorch • scikit-learn
Development: Git • GitHub Actions • Docker • Conda
We welcome contributions and collaborations!
- 💡 Have an idea? Open an issue on the relevant repository
- 🐛 Found a bug? Submit a pull request with a fix
- 🔬 Research collaboration? Contact us through our lab website
- ⭐ Like our work? Star our repositories and share with colleagues
- Fork the repository you're interested in
- Create a feature branch (
git checkout -b feature/AmazingFeature) - Commit your changes with clear messages
- Push to your branch and open a Pull Request
- We'll review and provide feedback
All contributions, no matter how small, are valued and appreciated! 🙏
Stay updated with our latest research and developments:
Interested in computational chemistry tools or potential collaboration?
⭐ If you find our work useful, please consider starring our repositories! ⭐
Accelerating chemical discovery through computational innovation
