yp201/mol_GPT

Jupyter Notebook

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