Publications
You can also find my articles on my Google Scholar profile.
Selected Publications
All Publications
† indicates equal contribution (co-first authors).
2026
Universal Magnetic Structure Prediction from Atomic Coordinates with Near-Experimental Accuracy
arXivChotrattanapituk, A.†, Okabe, R.†, Rha, E., Al-Hinai, M., Jiang, E., Pajerowski, D., Cheng, Y., Turner, J.J., & Li, M. (2026). Universal Magnetic Structure Prediction from Atomic Coordinates with Near-Experimental Accuracy. arXiv preprint arXiv:2605.16230.
Quantum Theory of Functionally Graded Materials
arXivLandry, M.J.†, Okabe, R.†, Fu, C., & Li, M. (2026). Quantum Theory of Functionally Graded Materials. arXiv preprint arXiv:2603.03424.
Artificial intelligence-driven approaches for materials design and discovery
Nature MaterialsCheng, M.†, Fu, C.†, Okabe, R.†, Chotrattanapituk, A.†, Boonkird, A., Hung, N.T., & Li, M. (2026). Artificial intelligence-driven approaches for materials design and discovery. Nature Materials 25, 174-190.
2025
Structural Constraint Integration in a Generative Model for the Discovery of Quantum Materials
Nature MaterialsOkabe, R., Cheng, M., Chotrattanapituk, A., Mandal, M., Mak, K., Cordova Carrizales, D., Hung, N.T., Fu, X., Han, B., Wang, Y., Xie, W., Cava, R.J., Jaakkola, T.S., Cheng, Y., Li, M. (2025). Structural Constraint Integration in a Generative Model for the Discovery of Quantum Materials. Nature Materials 25, 223-230.
Are Quantum Materials Economically and Environmentally Sustainable?
Materials TodayBoonkird, A.†, Cheng, M.†, Chotrattanapituk, A.†, Cordova Carrizales, D., Okabe, R., Drucker, N.C., Mandal, M., Nguyen, T., Yeo, J., Belosevich, V., Spero, E., Ortiz, C., Ma, Q., Fu, L., Palacios, T., Niroui, F., & Li, M. (2025). Are Quantum Materials Economically and Environmentally Sustainable? Materials Today 90, 241-248.
Tuning Chiral Anomaly Signature in a Dirac Semimetal via Fast-Ion Implantation
Nano LettersMandal, M.†, Rha, E.†, Chotrattanapituk, A.†, Cordova Carrizales, D.†, Lygo, A., Woller, K.B., Cheng, M., Okabe, R., Zhu, G., Kishida, S., Mak, K., Fu, C.L., Michalopoulos, S., Liu, C., Wu, L., Zhu, Y., Stemmer, S., & Li, M. (2025). Tuning Chiral Anomaly Signature in a Dirac Semimetal via Fast-Ion Implantation. Nano Letters 25, 51, 17571–17577.
Closing the superconducting gap with AI
NewtonCheng, M., Okabe, R., & Li, M. (2025). Closing the superconducting gap with AI. Newton 1, 100093.
AI-driven defect engineering in advanced thermoelectric materials
Advanced MaterialsFu, C.†, Cheng, M.†, Hung, N.T.†, Rha, E., Chen, Z., Okabe, R., Cordova Carrizales, D., Mandal, M., Cheng, Y.Q., & Li, M. (2025). AI-driven defect engineering in advanced thermoelectric materials. Advanced Materials 37, 2505642.
AI-Powered Exploration of Molecular Vibrations, Phonons and Spectroscopy
Digital DiscoveryHan, B.†, Okabe, R.†, Chotrattanapituk, A.†, Cheng, M.†, Li, M., & Cheng, Y. (2025). AI-Powered Exploration of Molecular Vibrations, Phonons and Spectroscopy. Digital Discovery.
2024
Quantum Theory of X-ray Photon Correlation Spectroscopy
arXivSiriviboon, P.†, Fu, C.†, Landry, M.†, Okabe, R., Cordova Carrizales, D., Wang, Y., & Li, M. (2024). Quantum Theory of X-ray Photon Correlation Spectroscopy. arXiv preprint arXiv:2412.03635.
Large Language Model-Guided Prediction Toward Quantum Materials Synthesis
arXivOkabe, R.†, West, Z.†, Chotrattanapituk, A., Cheng, M., Cordova Carrizales, D., Xie, W., Cava, R.J., & Li, M. (2024). Large Language Model-Guided Prediction Toward Quantum Materials Synthesis. arXiv preprint arXiv:2410.20976.
- Advanced Materials
Hung, N.T., Okabe, R., Chotrattanapituk, A., & Li, M. (2024). Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structure. Advanced Materials, 2409175.
- Journal of Magnetic Resonance
Matsunaga, T.†, Okabe, R.†, & Ishii, Y. (2024). Design of efficient solvent-suppression scheme in solid-state NMR: Echo-formation mechanism and dephasing by adiabatic inversion pulses. Journal of Magnetic Resonance (submitted).
Virtual Node Graph Neural Network for Full Phonon Prediction
Nature Computational ScienceOkabe, R.†, Chotrattanapituk, A.†, Boonkird, A., Andrejevic, N., Fu, X., Jaakkola, T.S., Song, Q., Nguyen, T., Drucker, N.C., Mu, S., Liao, B., Cheng, Y., & Li, M. (2024). Virtual Node Graph Neural Network for Full Phonon Prediction. Nature Computational Science 4, 522-531.
Machine Learning Detection of Majorana Zero Modes from Zero Bias Peak Measurements
MatterCheng, M., Okabe, R., Chotrattanapituk, A., & Li, M. (2024). Machine Learning Detection of Majorana Zero Modes from Zero Bias Peak Measurements. Matter 7, 2507.
Precise Fermi-level engineering in a topological Weyl semimetal via fast ion implantation
Applied Physics ReviewsMandal, M.†, Chotrattanapituk, A.†, Woller, K., Xu, H., Mao, N., Okabe, R., Boonkird, A., Nguyen, T., Drucker, N.C., Momiki, T., Li, J., Kong, J., & Li, M. (2024). Precise Fermi-level engineering in a topological Weyl semimetal via fast ion implantation. Applied Physics Reviews 11, 021429.
Tetris-Inspired Detector with Neural Network for Radiation Mapping
Nature CommunicationsOkabe, R.†, Xue, S.†, Vavrek, J.†, Yu, J., Pavlovsky, R., Negut, V., Quiter, B., Cates, J., Liu, T., Forget, B., Jegelka, S., Kohse, G., Hu, L-W., & Li, M. (2024). Tetris-Inspired Detector with Neural Network for Radiation Mapping. Nature Communications 15, 3061.
Incipient Nematicity from Electron Flat Bands in a Kagome Metal
arXivDrucker, N.C., Nguyen, T., Mandal, M., Siriviboon, P., Quan, Y., Boonkird, A., Okabe, R., Li, F., Burrage, K., Funuma, F., Matsuda, M., Abernathy, D., Williams, T., Chi, S., Ye, F., Nelson, C., Liao, B., Volkov, P., & Li, M. (2024). Incipient Nematicity from Electron Flat Bands in a Kagome Metal. arXiv preprint arXiv:2401.17141.
2023
Materials Informatics for the Development and Discovery of Future Magnetic Materials
IEEE Magnetic LettersOkabe, R., Li, M., Iwasaki, Y., Regnault, N., Felser, C., Shirai, M., Kovacs, A., Schrefl, T., & Hirohata, A. (2023). Materials Informatics for the Development and Discovery of Future Magnetic Materials. IEEE Magnetic Letters 14, 1-5.
Topological superconductors from a materials perspective
Chemistry of MaterialsMandal, M., Drucker, N.C., Siriviboon, P., Nguyen, T., Boonkird, A., Lamichhane, T.N., Okabe, R., Chotrattanapituk, A., & Li, M. (2023). Topological superconductors from a materials perspective. Chemistry of Materials 35, 16, 6184–6200.
2022
Challenges and Opportunities of Machine Learning on Neutron and X-ray Scattering
Synchrotron Radiation NewsDrucker, N.C., Liu, T., Chen, Z., Okabe, R., Chotrattanapituk, A., Nguyen, T., Wang, Y., & Li, M. (2022). Challenges and Opportunities of Machine Learning on Neutron and X-ray Scattering. Synchrotron Radiation News 35, 16-20.
Machine Learning Magnetism Classifiers from Atomic Coordinates
iScienceMerker, H.A., Heiberger, H., Nguyen, L., Liu, T., Chen, Z., Andrejevic, N., Drucker, N.C., Okabe, R., Wang, Y., Smidt, T., & Li, M. (2022). Machine Learning Magnetism Classifiers from Atomic Coordinates. iScience 25, 10, 105192.
2021
Efficient solvent suppression with adiabatic inversion for 1H-detected solid-state NMR
Journal of Biomolecular NMRMatsunaga, T., Okabe, R., & Ishii, Y. (2021). Efficient solvent suppression with adiabatic inversion for 1H-detected solid-state NMR. Journal of Biomolecular NMR 12, 365-370.
2020
A Conductive Metal-Organic Framework Photoanode
Chemical SciencePattengale, B., Freeze, J.G., Guberman-Pfeffer, M., Okabe, R., Ostresh, S., Chaudhuri, S., Batista, V.S., & Schmuttenmaer, C.A. (2020). A Conductive Metal-Organic Framework Photoanode. Chemical Science 11, 9593–9603.
2019
Metal-Organic Framework Photoconductivity via Time-Resolved Terahertz Spectroscopy
Journal of the American Chemical SocietyPattengale, B., Neu, J., Ostresh, S., Hu, G., Spies, J.A., Okabe, R., Brudvig, G.W., & Schmuttenmaer, C.A. (2019). Metal-Organic Framework Photoconductivity via Time-Resolved Terahertz Spectroscopy. Journal of the American Chemical Society 141, 9793–9797.