gptchem

Use GPT-3 to solve chemistry problems. Most of the repo is currently not intended for use as library but as documentation of our experiments. We'll factor out the experiments (that come with tricky dependencies) into its own repository over time.

💪 Getting Started

from gptchem.gpt_classifier import GPTClassifier 
from gptchem.tuner import Tuner 

classifier = GPTClassifier(
    property_name="transition wavelength", # this is the property name we will use in the prompt template
    tuner=Tuner(n_epochs=8, learning_rate_multiplier=0.02, wandb_sync=False),
)

classifier.fit(["CC", "CDDFSS"], [0, 1])
predictions = classifier.predict(['CCCC', 'CCCCCCCC'])

The time these call take can vary as the methods call the OpenAI API under the hood. Therefore, in situation of high load, we also experienced hours of waiting time in the queue.

🚀 Installation

The most recent code and data can be installed directly from GitHub with:

$ pip install git+https://github.com/kjappelbaum/gptchem.git

The installation should only take a few seconds to minutes. You can install additional depenencies using the extras experiments and eval.

👐 Contributing

Contributions, whether filing an issue, making a pull request, or forking, are appreciated. See CONTRIBUTING.md for more information on getting involved.

👋 Attribution

⚖️ License

The code in this package is licensed under the MIT License.

📖 Citation

If you found this package useful, please cite our preprint

@inproceedings{Jablonka_2023,
	doi = {10.26434/chemrxiv-2023-fw8n4},
	url = {https://doi.org/10.26434%2Fchemrxiv-2023-fw8n4},
	year = 2023,
	month = {feb},
	booktitle = {ChemRxiv},
	author = {Kevin Maik Jablonka and Philippe Schwaller and Andres Ortega-Guerrero and Berend Smit},
	title = {Is {GPT} all you need for low-data discovery in chemistry?}
}

🛠️ For Developers

$ git clone git+https://github.com/kjappelbaum/gptchem.git
$ cd gptchem
$ pip install -e .

$ tox

$ git clone git+https://github.com/kjappelbaum/gptchem.git
$ cd gptchem
$ tox -e docs
$ open docs/build/html/index.html

$ tox -e finish

🍪 Cookiecutter

This package was created with @audreyfeldroy's cookiecutter package using @cthoyt's cookiecutter-snekpack template.