NPGPT

This is the implementation of the paper "NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models" by Koh Sakano, Kairi Furui, and Masahito Ohue.

Installation

Install Rye if you haven't already. Then, clone the repository and install the dependencies.

git clone https://github.com/ohuelab/npgpt.git
git submodule update --init --recursive
cd npgpt
rye sync

Fine-tuned Models

Fine-tuned models trained on the COCONUT dataset are available. We provide two models fine-tuned from two different pre-trained models: smiles-gpt and ChemGPT.

You can download the models from the following link:

• NPGPT (smiles-gpt)
• NPGPT (ChemGPT)