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28 Publications
2025 | Published | Journal Article | IST-REx-ID: 18820 | 
Wild, Romina, et al. “Automatic Feature Selection and Weighting in Molecular Systems Using Differentiable Information Imbalance.” Nature Communications, vol. 16, 270, Springer Nature, 2025, doi:10.1038/s41467-024-55449-7.
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2025 | Published | Journal Article | IST-REx-ID: 19495 |
Cheng, Bingqing. “Latent Ewald Summation for Machine Learning of Long-Range Interactions.” Npj Computational Materials, vol. 11, 80, Springer Nature, 2025, doi:10.1038/s41524-025-01577-7.
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2025 | Epub ahead of print | Journal Article | IST-REx-ID: 20011 |
Zeng, Zezhu, et al. “Thermal Transport of Amorphous Hafnia across the Glass Transition.” ACS Materials Letters, American Chemical Society, 2025, pp. 2695–701, doi:10.1021/acsmaterialslett.5c00263.
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2025 | Published | Journal Article | IST-REx-ID: 20452 |
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King, Daniel S., et al. “Machine Learning of Charges and Long-Range Interactions from Energies and Forces.” Nature Communications, vol. 16, 8763, 2025, doi:10.1038/s41467-025-63852-x.
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2025 | Published | Journal Article | IST-REx-ID: 20492 |
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Zeng, Zezhu, et al. “Lattice Distortion Leads to Glassy Thermal Transport in Crystalline Cs3Bi2I6Cl3.” Proceedings of the National Academy of Sciences of the United States of America, vol. 122, no. 41, National Academy of Sciences, 2025, p. e2415664122, doi:10.1073/pnas.2415664122.
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2024 | Published | Journal Article | IST-REx-ID: 15052
Cheng, Ruihuan, et al. “Impact of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport in AxXB6-Type Perovskites.” Physical Review B, vol. 109, no. 5, 054305, American Physical Society, 2024, doi:10.1103/physrevb.109.054305.
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2024 | Published | Journal Article | IST-REx-ID: 15311 |
Zeng, Zezhu, et al. “Pushing Thermal Conductivity to Its Lower Limit in Crystals with Simple Structures.” Nature Communications, vol. 15, 3007, Springer Nature, 2024, doi:10.1038/s41467-024-46799-3.
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2024 | Published | Journal Article | IST-REx-ID: 15359 |
Dong, Haikuan, et al. “Molecular Dynamics Simulations of Heat Transport Using Machine-Learned Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution Potentials.” Journal of Applied Physics, vol. 135, no. 16, 161101, AIP Publishing, 2024, doi:10.1063/5.0200833.
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2024 | Published | Journal Article | IST-REx-ID: 17278 |
Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” Journal of Chemical Physics, vol. 161, no. 3, 034111, AIP Publishing, 2024, doi:10.1063/5.0217232.
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2024 | Published | Journal Article | IST-REx-ID: 17322 |
Cheng, Bingqing. “Cartesian Atomic Cluster Expansion for Machine Learning Interatomic Potentials.” Npj Computational Materials, vol. 10, 157, Springer Nature, 2024, doi:10.1038/s41524-024-01332-4.
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2024 | Published | Journal Article | IST-REx-ID: 18452 |
Cheng, Bingqing. “Response Matching for Generating Materials and Molecules.” Journal of Chemical Theory and Computation, vol. 20, no. 20, American Chemical Society, 2024, pp. 9259–66, doi:10.1021/acs.jctc.4c00998.
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2024 | Published | Journal Article | IST-REx-ID: 18952 |
Hunnisett LM et al. 2024. The seventh blind test of crystal structure prediction: Structure generation methods. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 80(6), 517–547.
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2023 | Published | Journal Article | IST-REx-ID: 13216 |
Bunting, Rhys, et al. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.” Journal of the American Chemical Society, vol. 145, no. 27, American Chemical Society, 2023, pp. 14894–902, doi:10.1021/jacs.3c04030.
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2023 | Published | Journal Article | IST-REx-ID: 12879 |
Chen, Ke, et al. “Physics-Inspired Machine Learning of Localized Intensive Properties.” Chemical Science, Royal Society of Chemistry, 2023, doi:10.1039/d3sc00841j.
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2023 | Published | Journal Article | IST-REx-ID: 12912 |
Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” The Journal of Chemical Physics, vol. 158, no. 16, 161101, AIP Publishing, 2023, doi:10.1063/5.0146711.
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2023 | Published | Journal Article | IST-REx-ID: 13039
French, Martin, et al. “Ab Initio Calculation of the Reflectivity of Molecular Fluids under Shock Compression.” Physical Review B, vol. 107, no. 13, 134109, American Physical Society, 2023, doi:10.1103/PhysRevB.107.134109.
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2023 | Published | Journal Article | IST-REx-ID: 13118
Hernandez, J. A., et al. “Melting Curve of Superionic Ammonia at Planetary Interior Conditions.” Nature Physics, vol. 19, Springer Nature, 2023, pp. 1280–85, doi:10.1038/s41567-023-02074-8.
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2023 | Published | Journal Article | IST-REx-ID: 13231 |
Schörner, Maximilian, et al. “X-Ray Thomson Scattering Spectra from Density Functional Theory Molecular Dynamics Simulations Based on a Modified Chihara Formula.” Physical Review E, vol. 107, no. 6, 065207, American Physical Society, 2023, doi:10.1103/PhysRevE.107.065207.
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2023 | Published | Journal Article | IST-REx-ID: 14425 |
Zeng, Zezhu, et al. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.” Nature Communications, vol. 14, 6131, Springer Nature, 2023, doi:10.1038/s41467-023-41865-8.
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2023 | Published | Journal Article | IST-REx-ID: 12702 |
Cheng, Bingqing, et al. “Thermodynamics of Diamond Formation from Hydrocarbon Mixtures in Planets.” Nature Communications, vol. 14, 1104, Springer Nature, 2023, doi:10.1038/s41467-023-36841-1.
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