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26 Publications
2025 | Published | Journal Article | IST-REx-ID: 18820 | 
R. Wild, F. Wodaczek, V. Del Tatto, B. Cheng, and A. Laio, “Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance,” Nature Communications, vol. 16. Springer Nature, 2025.
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2025 | Published | Journal Article | IST-REx-ID: 19495 |
B. Cheng, “Latent Ewald summation for machine learning of long-range interactions,” npj Computational Materials, vol. 11. Springer Nature, 2025.
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2025 | Epub ahead of print | Journal Article | IST-REx-ID: 20011 |
Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, and B. Cheng, “Thermal transport of amorphous hafnia across the glass transition,” ACS Materials Letters. American Chemical Society, pp. 2695–2701, 2025.
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2024 | Published | Journal Article | IST-REx-ID: 17322 |
B. Cheng, “Cartesian atomic cluster expansion for machine learning interatomic potentials,” npj Computational Materials, vol. 10. Springer Nature, 2024.
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2024 | Published | Journal Article | IST-REx-ID: 15359 |
H. Dong 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. AIP Publishing, 2024.
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2024 | Published | Journal Article | IST-REx-ID: 15052
R. Cheng, Z. Zeng, C. Wang, N. Ouyang, and Y. Chen, “Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites,” Physical Review B, vol. 109, no. 5. American Physical Society, 2024.
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2024 | Published | Journal Article | IST-REx-ID: 17278 |
X. Wang and B. Cheng, “Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures,” Journal of Chemical Physics, vol. 161, no. 3. AIP Publishing, 2024.
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2024 | Published | Journal Article | IST-REx-ID: 18452 |
B. Cheng, “Response matching for generating materials and molecules,” Journal of Chemical Theory and Computation, vol. 20, no. 20. American Chemical Society, pp. 9259–9266, 2024.
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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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2024 | Published | Journal Article | IST-REx-ID: 15311 |
Z. Zeng et al., “Pushing thermal conductivity to its lower limit in crystals with simple structures,” Nature Communications, vol. 15. Springer Nature, 2024.
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2023 | Published | Journal Article | IST-REx-ID: 13216 |
R. Bunting, F. Wodaczek, T. Torabi, and B. Cheng, “Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane,” Journal of the American Chemical Society, vol. 145, no. 27. American Chemical Society, pp. 14894–14902, 2023.
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2023 | Published | Journal Article | IST-REx-ID: 12879 |
K. Chen, C. Kunkel, B. Cheng, K. Reuter, and J. T. Margraf, “Physics-inspired machine learning of localized intensive properties,” Chemical Science. Royal Society of Chemistry, 2023.
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2023 | Published | Journal Article | IST-REx-ID: 12912 |
R. Schmid and B. Cheng, “Computing chemical potentials of adsorbed or confined fluids,” The Journal of Chemical Physics, vol. 158, no. 16. AIP Publishing, 2023.
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2023 | Published | Journal Article | IST-REx-ID: 13118
J.-A. Hernandez et al., “Melting curve of superionic ammonia at planetary interior conditions,” Nature Physics, vol. 19. Springer Nature, pp. 1280–1285, 2023.
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2023 | Published | Journal Article | IST-REx-ID: 13231 |
M. Schörner 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. American Physical Society, 2023.
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2023 | Published | Journal Article | IST-REx-ID: 14425 |
Z. Zeng et al., “Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations,” Nature Communications, vol. 14. Springer Nature, 2023.
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2023 | Published | Journal Article | IST-REx-ID: 12702 |
B. Cheng, S. Hamel, and M. Bethkenhagen, “Thermodynamics of diamond formation from hydrocarbon mixtures in planets,” Nature Communications, vol. 14. Springer Nature, 2023.
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2023 | Published | Journal Article | IST-REx-ID: 14603 |
A. Reinhardt, P. Y. Chew, and B. Cheng, “A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals,” Journal of Chemical Physics, vol. 159, no. 18. AIP Publishing, 2023.
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