Citation

If ChemGraph supports your research, cite the peer-reviewed article:

Thang D. Pham, Aditya Tanikanti, and Murat Keçeli. “ChemGraph as an agentic framework for computational chemistry workflows.” Communications Chemistry 9, 33 (2026). https://doi.org/10.1038/s42004-025-01776-9

@article{pham2026chemgraph,
  author  = {Pham, Thang D. and Tanikanti, Aditya and Keçeli, Murat},
  title   = {ChemGraph as an agentic framework for computational chemistry workflows},
  journal = {Communications Chemistry},
  volume  = {9},
  pages   = {33},
  year    = {2026},
  doi     = {10.1038/s42004-025-01776-9},
  url     = {https://doi.org/10.1038/s42004-025-01776-9}
}

The publisher page is available at Nature Communications Chemistry.

HPC multi-agent orchestration

Work using the distributed Academy/HPC orchestration features should also cite:

Thang Duc Pham, Harikrishna Tummalapalli, Fakhrul Hasan Bhuiyan, Álvaro Vázquez Mayagoitia, Christine Simpson, Riccardo Balin, Venkatram Vishwanath, and Murat Keçeli. “Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System.” arXiv:2604.07681 (2026).

@misc{pham2026multiagent,
  author        = {Pham, Thang Duc and Tummalapalli, Harikrishna and Bhuiyan, Fakhrul Hasan and Vázquez Mayagoitia, Álvaro and Simpson, Christine and Balin, Riccardo and Vishwanath, Venkatram and Keçeli, Murat},
  title         = {Multi-Agent Orchestration for High-Throughput Materials Screening on a Leadership-Class System},
  year          = {2026},
  eprint        = {2604.07681},
  archivePrefix = {arXiv},
  primaryClass  = {cs.MA},
  url           = {https://arxiv.org/abs/2604.07681}
}

See the arXiv record for current metadata and versions.