MolKAN

a repository for MolKAN

• Deep Learning models with Kolmogorov-Arnold Networks (KAN) architecture for molecular representation learning and property prediction

Note

This repository is under construction and will be officially released by Mizuno group.
Please contact tadahaya[at]gmail.com before publishing your paper using the contents of this repository.

Authors

• Li Zehao
  • main contributor
• Tadahaya Mizuno
  • correspondence

References

• used datasets
  • MoleculeNet
  • Therapeutics Data Commons
• used models
  • TransformerVAE (GitHub)
  • UniMol (GitHub)
• inspired by
  • KAN: Kolmogorov-Arnold Networks (GitHub)
  • FourierKAN

Contact

If you have any questions or comments, please feel free to create an issue on github here, or email us:

• takuho2002[at]outlook.jp
• tadahaya[at]gmail.com
  • lead contact