AI4ChemS / Eunomia

Chemist AI Agent for Developing Materials Datasets with Natural Language Prompts

Eunomia

AI Agent Chemist for Developing Materials Datasets

Iterative-Chain-of-Verification (CoV)

Eunomia employs a chain-of-verification process iteratively to minimize the likelihood of hallucination, as well as integrating chemistry-informed knowledge into decision-making and action-taking plannings of the LLM.

Live App

https://eunomia.streamlit.app/

Example 1: Molecular Targets and Peptide Sequences

VEGFR_affinity.mp4

Example 2: Water Stable Metal-organic Frameworks

Water_stability.mp4

Example 3: Thermal Conductivity of Metal-organic Frameworks

Thermal_conductivity.mp4

Installation

pip install materials-eunomia

or you can clone the source code and install in developer mode:

git clone https://github.com/AI4ChemS/Eunomia.git && cd Eunomia
pip install -e .

You need to have a valid OPENAI API key. If you are on a windows machine you can add OPENAI_API_KEY in your Environment Variables. For linux systems set the key by adding this line to ~/.bashrc:

export OPENAI_API_KEY=your_api_key_here

Confirm correct installation by running the unittests:

cd tests && python -m unittest discover

Citation

For more details checkout preprint and if you are using our methodology, please consider citing us using the citation below:

@misc{ansari2023agentbased,
      title={Agent-based Learning of Materials Datasets from Scientific Literature}, 
      author={Mehrad Ansari and Seyed Mohamad Moosavi},
      year={2023},
      eprint={2312.11690},
      archivePrefix={arXiv},
      primaryClass={cs.AI}
}