Molecule generation by supervised/unsupervised machine learning and quantum-inspired annealing

• Codes for ...
  • Prepreint: ChemRxiv 2022
  • Macromol. Rapid. Commun. 2022

Usage

• You can run jupyter notebook codes for the demo codes

Notes

• Custom REINVENT module is included in this project. (https://github.com/MarcusOlivecrona/REINVENT)
• In the paper, Fujitsu digital annealer is used for annealing.
• The annealer is not currently open for public. Therefore, CPU-based modules are used the demos instead.

Author

Kan Hatakeyama-Sato
Waseda University