% Related work: LLM agents for atomistic simulation

@article{wang2025dreams,
  title={{DREAMS}: Density Functional Theory Based Research Engine for Agentic Materials Simulation},
  author={Wang, Ziqi and Huang, Hongshuo and Zhao, Hancheng and Xu, Changwen and Zhu, Shang and Janssen, Jan and Viswanathan, Venkatasubramanian},
  journal={arXiv preprint arXiv:2507.14267},
  year={2025},
  url={https://arxiv.org/abs/2507.14267}
}

@article{ghafarollahi2025atomagents,
  title={Automating alloy design and discovery with physics-aware multimodal multiagent {AI}},
  author={Ghafarollahi, Alireza and Buehler, Markus J},
  journal={Proceedings of the National Academy of Sciences},
  volume={122},
  number={4},
  pages={e2414074122},
  year={2025},
  doi={10.1073/pnas.2414074122},
  url={https://github.com/lamm-mit/AtomAgents}
}

@misc{janssen2024langsim,
  title={{LangSim}: Large Language Model Interface for Atomistic Simulation},
  author={Janssen, Jan},
  year={2024},
  howpublished={Max Planck Institut f{\"u}r Eisenforschung},
  url={https://github.com/jan-janssen/LangSim}
}

@article{zou2025elagente,
  title={El Agente: An autonomous agent for quantum chemistry},
  author={Zou, Yunheng and Cheng, Austin H and Aldossary, Abdulrahman and Bai, Jiaru and Leong, Shi Xuan and Campos-Gonzalez-Angulo, Jorge Arturo and Choi, Changhyeok and Ser, Cher Tian and Tom, Gary and Wang, Andrew and Zhang, Zijian and Yakavets, Ilya and Hao, Han and Crebolder, Chris and Bernales, Varinia and Aspuru-Guzik, Al{\'a}n},
  journal={Matter},
  year={2025},
  doi={10.1016/j.matt.2025.102263},
  url={https://www.cell.com/matter/fulltext/S2590-2385(25)00306-6}
}
