Publications

2026

1. JPCL

   

   AGAPI-Agents: An Open-Access Agentic AI Platform for Accelerated Materials Design on AtomGPT.org

   Jaehyung Lee, Justin Ely, Kent Zhang, and 3 more authors

   The Journal of Physical Chemistry Letters, 2026

   DOI Bib GitHub

   @article{lee2026agapi,
     title = {AGAPI-Agents: An Open-Access Agentic AI Platform for Accelerated Materials Design on AtomGPT.org},
     author = {Lee, Jaehyung and Ely, Justin and Zhang, Kent and Ajith, Akshaya and Campbell, Charles Rhys and Choudhary, Kamal},
     journal = {The Journal of Physical Chemistry Letters},
     year = {2026},
     publisher = {American Chemical Society},
     doi = {10.1021/acs.jpclett.6c00837},
   }

2. MLST

   

   Lessons Learned from the 2025 Agentic AI for Science Hackathon

   Jaehyung Lee, Harichandaan Neralla, Charles R. Campbell, and 24 more authors

   Machine Learning: Science and Technology, 2026

   DOI Bib GitHub

   @article{lee2026hackathon,
     title = {Lessons Learned from the 2025 Agentic AI for Science Hackathon},
     author = {Lee, Jaehyung and Neralla, Harichandaan and Campbell, Charles R. and Zhang, Kent and Ajith, Akshaya and Ely, Justin and Jiang, Hua and Zhou, Zhijian and Ramlukan, Nikhil and Li, Xiaolong and Chiang, Huat Thart and Kulkarni, Arijit and Thirumalaiswamy, Amruthesh and Pahi, Sampanna and Rahman, Md Habibur and Pratoori, Raghunandan and Huang, Erwei and Bhatti, Asif and Prabhakaran, Prem and Kumar, Manish and Romero, Aldo H. and Sun, Yu and Stiles, Christopher and Maheshwari, Chinmay and Liu, Peirong and Shi, Laixi and Choudhary, Kamal},
     journal = {Machine Learning: Science and Technology},
     year = {2026},
     publisher = {IOP Publishing},
     doi = {10.1088/2632-2153/ae7f6a},
   }

3. Preprint

   

   RamanGPT: Bidirectional Mapping Between Crystal Structures and Raman Spectra with Graph Neural Networks and Generative Transformers

   Frank M. Abel, Jaehyung Lee, Charles R. Campbell, and 1 more author

   arXiv preprint arXiv:2606.03764, 2026

   arXiv Bib

   @article{abel2026ramangpt,
     title = {RamanGPT: Bidirectional Mapping Between Crystal Structures and Raman Spectra with Graph Neural Networks and Generative Transformers},
     author = {Abel, Frank M. and Lee, Jaehyung and Campbell, Charles R. and Choudhary, Kamal},
     journal = {arXiv preprint arXiv:2606.03764},
     year = {2026},
   }

4. Preprint

   

   SlaKoNet-VQD: A Universal Slater-Koster Tight-Binding Hamiltonian for Variational Quantum Band-Structure Calculations on Near-Term Hardware

   Akshaya Ajith, Jaehyung Lee, Charles Rhys Campbell, and 1 more author

   arXiv preprint arXiv:2607.09761, 2026

   arXiv Bib

   @article{ajith2026slakonetvqd,
     title = {SlaKoNet-VQD: A Universal Slater-Koster Tight-Binding Hamiltonian for Variational Quantum Band-Structure Calculations on Near-Term Hardware},
     author = {Ajith, Akshaya and Lee, Jaehyung and Campbell, Charles Rhys and Choudhary, Kamal},
     journal = {arXiv preprint arXiv:2607.09761},
     year = {2026},
   }

5. Preprint

   

   BatteryMat: A Hierarchical Machine-Learning and DFT Framework for Average-Voltage Screening of Lithium-Ion Cathode Materials

   Jaehyung Lee, Charles Rhys Campbell, Kent Zhang, and 1 more author

   arXiv preprint arXiv:2607.06645, 2026

   arXiv Bib GitHub

   @article{lee2026batterymat,
     title = {BatteryMat: A Hierarchical Machine-Learning and DFT Framework for Average-Voltage Screening of Lithium-Ion Cathode Materials},
     author = {Lee, Jaehyung and Campbell, Charles Rhys and Zhang, Kent and Choudhary, Kamal},
     journal = {arXiv preprint arXiv:2607.06645},
     year = {2026},
   }

6. Preprint

   

   Hallucination Detector: A Hybrid LLM and Semantic Scholar Tool-Calling System for Detecting Hallucination in Scientific Literature on AtomGPT.org

   Harichandana Neralla, Jaehyung Lee, Aldo H. Romero, and 1 more author

   arXiv preprint arXiv:2607.09774, 2026

   arXiv Bib

   @article{neralla2026hallucination,
     title = {Hallucination Detector: A Hybrid LLM and Semantic Scholar Tool-Calling System for Detecting Hallucination in Scientific Literature on AtomGPT.org},
     author = {Neralla, Harichandana and Lee, Jaehyung and Romero, Aldo H. and Choudhary, Kamal},
     journal = {arXiv preprint arXiv:2607.09774},
     year = {2026},
   }

7. Preprint

   

   Hybrid DiffractGPT-Rietveld Refinement Framework for Automated X-ray Diffraction Analysis

   Charles Rhys Campbell, Justin Ely, Jaehyung Lee, and 2 more authors

   arXiv preprint arXiv:2607.08890, 2026

   arXiv Bib

   @article{campbell2026diffractgpt,
     title = {Hybrid DiffractGPT-Rietveld Refinement Framework for Automated X-ray Diffraction Analysis},
     author = {Campbell, Charles Rhys and Ely, Justin and Lee, Jaehyung and Abel, Frank M. and Choudhary, Kamal},
     journal = {arXiv preprint arXiv:2607.08890},
     year = {2026},
   }

8. Preprint

   From Photons to Electrons: Accelerated Materials Discovery via Random Libraries and Automated Scanning Transmission Electron Microscopy

   Boris Slautin, Kamyar Barakati, Utkarsh Pratiush, and 10 more authors

   arXiv preprint arXiv:2603.20858, 2026

   arXiv Bib

   @article{slautin2026photons,
     title = {From Photons to Electrons: Accelerated Materials Discovery via Random Libraries and Automated Scanning Transmission Electron Microscopy},
     author = {Slautin, Boris and Barakati, Kamyar and Pratiush, Utkarsh and Lowe, Christopher D. and Bodinger, Catherine C. and Cossairt, Brandi M. and Ahmadi, Mahshid and Houston, Austin and Bazhirov, Timur and Lee, Jaehyung and Choudhary, Kamal and Duscher, Gerd and Kalinin, Sergei},
     journal = {arXiv preprint arXiv:2603.20858},
     year = {2026},
   }

2025

1. Nano Futures

   The search for high-entropy fuel-cell catalysts using disorder descriptors

   Guangshuai Han, Tianhao Li, Xiao Xu, and 5 more authors

   Nano Futures, 2025

   DOI Bib

   @article{han2025hea,
     title = {The search for high-entropy fuel-cell catalysts using disorder descriptors},
     author = {Han, Guangshuai and Li, Tianhao and Xu, Xiao and Lee, Jaehyung and Qiu, Guotao and Sequeira, Sabrina and Ajith, Akshaya and Oses, Corey},
     journal = {Nano Futures},
     volume = {9},
     number = {4},
     pages = {045001},
     year = {2025},
     publisher = {IOP Publishing},
     doi = {10.1088/2399-1984/ae19b0}
   }