yp201 / mol_GPT

molGPT

• Acknowledgement :: Major code borrowed from the amazing - https://github.com/karpathy/minGPT
• Here, we train a mini GPT on smiles data from MOSES dataset
• The core mini GPT is borrowed from here

Example usage

• play_mol.ipynb trains a GPT focused on drug like smiles (more results and scoring function based optimization coming soon!)

Focused Generation (Analysis)

• Coming soon

License

MIT