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26 Publications
2025 | Published | Journal Article | IST-REx-ID: 18820 | 
Wild R, Wodaczek F, Del Tatto V, Cheng B, Laio A. Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance. Nature Communications. 2025;16. doi:10.1038/s41467-024-55449-7
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2025 | Published | Journal Article | IST-REx-ID: 19495 |
Cheng B. Latent Ewald summation for machine learning of long-range interactions. npj Computational Materials. 2025;11. doi:10.1038/s41524-025-01577-7
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2025 | Epub ahead of print | Journal Article | IST-REx-ID: 20011 |
Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. Thermal transport of amorphous hafnia across the glass transition. ACS Materials Letters. 2025:2695-2701. doi:10.1021/acsmaterialslett.5c00263
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2024 | Published | Journal Article | IST-REx-ID: 17322 |
Cheng B. Cartesian atomic cluster expansion for machine learning interatomic potentials. npj Computational Materials. 2024;10. doi:10.1038/s41524-024-01332-4
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2024 | Published | Journal Article | IST-REx-ID: 15359 |
Dong H, Shi Y, Ying P, 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. 2024;135(16). doi:10.1063/5.0200833
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2024 | Published | Journal Article | IST-REx-ID: 15052
Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites. Physical Review B. 2024;109(5). doi:10.1103/physrevb.109.054305
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2024 | Published | Journal Article | IST-REx-ID: 17278 |
Wang X, Cheng B. Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures. Journal of Chemical Physics. 2024;161(3). doi:10.1063/5.0217232
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2024 | Published | Journal Article | IST-REx-ID: 18452 |
Cheng B. Response matching for generating materials and molecules. Journal of Chemical Theory and Computation. 2024;20(20):9259-9266. 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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2024 | Published | Journal Article | IST-REx-ID: 15311 |
Zeng Z, Shen X, Cheng R, et al. Pushing thermal conductivity to its lower limit in crystals with simple structures. Nature Communications. 2024;15. doi:10.1038/s41467-024-46799-3
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2023 | Published | Journal Article | IST-REx-ID: 13216 |
Bunting R, Wodaczek F, Torabi T, Cheng B. Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American Chemical Society. 2023;145(27):14894-14902. doi:10.1021/jacs.3c04030
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2023 | Published | Journal Article | IST-REx-ID: 12879 |
Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. Physics-inspired machine learning of localized intensive properties. Chemical Science. 2023. doi:10.1039/d3sc00841j
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2023 | Published | Journal Article | IST-REx-ID: 12912 |
Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 2023;158(16). doi:10.1063/5.0146711
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2023 | Published | Journal Article | IST-REx-ID: 13039
French M, Bethkenhagen M, Ravasio A, Hernandez JA. Ab initio calculation of the reflectivity of molecular fluids under shock compression. Physical Review B. 2023;107(13). doi:10.1103/PhysRevB.107.134109
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2023 | Published | Journal Article | IST-REx-ID: 13118
Hernandez J-A, Bethkenhagen M, Ninet S, et al. Melting curve of superionic ammonia at planetary interior conditions. Nature Physics. 2023;19:1280-1285. doi:10.1038/s41567-023-02074-8
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2023 | Published | Journal Article | IST-REx-ID: 13231 |
Schörner M, Bethkenhagen M, Döppner T, et al. X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula. Physical Review E. 2023;107(6). doi:10.1103/PhysRevE.107.065207
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2023 | Published | Journal Article | IST-REx-ID: 14425 |
Zeng Z, Wodaczek F, Liu K, et al. Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. Nature Communications. 2023;14. doi:10.1038/s41467-023-41865-8
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2023 | Published | Journal Article | IST-REx-ID: 14605
Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). Physical Review B. 2023;108(17). doi:10.1103/PhysRevB.108.174302
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2023 | Published | Journal Article | IST-REx-ID: 12702 |
Cheng B, Hamel S, Bethkenhagen M. Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. 2023;14. doi:10.1038/s41467-023-36841-1
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2023 | Published | Journal Article | IST-REx-ID: 14603 |
Reinhardt A, Chew PY, Cheng B. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 2023;159(18). doi:10.1063/5.0173341
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