pnnl / chemreasoner

ChemReasoner - Catalyst Discovery via Large Language Model-driven Reasoning

ChemReasoner: Discovering catalysts via Generative AI and Computational Chemistry

Installation Instructions

Installation assumes cuda version 12.0

mamba env create -f chemreasoner.yml
conda activate chemreasoner
git clone https://github.com/pnnl/chemreasoner.git
cd chemreasoner
git submodule update --init --recursive
cd ext/ocp/
pip install -e .
vi configs/oc22/s2ef/gemnet-oc/gemnet_oc_oc20_oc22_degen_edges.yml
Modify the path in the second line to read ext/ocp/configs/oc22/s2ef/base_joint.yml
cd ../Open-Catalyst-Dataset
pip install -e .
cd ../..

To test the installation:

python src/scripts/test_gnn.py      # use --cpu to test on cpu only

News/Presentations/Publications

• ICML 2024: "Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical Feedback" arXiv
• Presentation at MLCommons Science Working Group
• We will have two presentations at upcoming American Chemical Society Spring 2024 National Meeting!
  • Sprueill H.W., C. Edwards, M.V. Olarte, U. Sanyal, H. Ji, and S. Choudhury. "Integrating generative AI with computational chemistry for catalyst design in biofuel/bioproduct applications." American Chemical Society Spring 2024 National Meeting, New Orleans, Louisiana (oral presentation).
  • Sprueill H.W., C. Edwards, M.V. Olarte, U. Sanyal, K. Agarwal, H. Ji, and S. Choudhury. 03/18/2024. "Extreme-Scale Heterogeneous Inference with Large Language Models and Atomistic Graph Neural Networks for Catalyst Discovery." American Chemical Society Spring 2024 National Meeting, New Orleans, Louisiana (poster).
• Our work on Monte Carlo Thought Search is accepted for publication in EMNLP 2023 Findings (arXiv)
• Excited to present "ChemReasoner: Large Language Model-driven Search over Chemical Spaces with Quantum Chemistry-guided Feedback" at 2023 Stanford Graph Learning Workshop
• We are thrilled to be selected for the Microsoft Accelerate Foundation Models Research Initiative
• Presentation at AI Hardware and Edge AI Summit, Santa Clara, September 2023

Citation

Please cite the following papers [https://arxiv.org/abs/2310.14420] [https://arxiv.org/abs/2402.10980] if you find our work useful.

@inproceedings{sprueill2023MCR,
  title={Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst Design},
  author={Sprueill, Henry W. and Edwards, Carl and Sanyal, Udishnu and Olarte, Mariefel and Ji, Heng and Choudhury, Sutanay}
  booktitle={In Proceedings of the 2023 Conference on Empirical Methods in Natural Language Processing (EMNLP2023) Findings},
  year={2023}
}
@article{sprueill2024chemreasoner,
  title={CHEMREASONER: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical Feedback},
  author={Sprueill, Henry W and Edwards, Carl and Agarwal, Khushbu and Olarte, Mariefel V and Sanyal, Udishnu and Johnston, Conrad and Liu, Hongbin and Ji, Heng and Choudhury, Sutanay},
  journal={arXiv preprint arXiv:2402.10980},
  year={2024}
}

Contact

Sutanay Choudhury sutanay tod choudhury ta pnnl tod gov