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24 Publications
2025 | Published | Journal Article | IST-REx-ID: 18820 | 
Wild R, Wodaczek F, Del Tatto V, Cheng B, Laio A. 2025. Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance. Nature Communications. 16, 270.
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2024 | Published | Journal Article | IST-REx-ID: 17322 |
Cheng B. 2024. Cartesian atomic cluster expansion for machine learning interatomic potentials. npj Computational Materials. 10, 157.
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2024 | Published | Journal Article | IST-REx-ID: 18452 |
Cheng B. 2024. Response matching for generating materials and molecules. Journal of Chemical Theory and Computation. 20(20), 9259–9266.
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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: 17278 |
Wang X, Cheng B. 2024. Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures. Journal of Chemical Physics. 161(3), 034111.
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2024 | Published | Journal Article | IST-REx-ID: 15311 |
Zeng Z, Shen X, Cheng R, Perez O, Ouyang N, Fan Z, Lemoine P, Raveau B, Guilmeau E, Chen Y. 2024. Pushing thermal conductivity to its lower limit in crystals with simple structures. Nature Communications. 15, 3007.
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2024 | Published | Journal Article | IST-REx-ID: 15359 |
Dong H, Shi Y, Ying P, Xu K, Liang T, Wang Y, Zeng Z, Wu X, Zhou W, Xiong S, Chen S, Fan Z. 2024. Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials. Journal of Applied Physics. 135(16), 161101.
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2023 | Published | Journal Article | IST-REx-ID: 13216 |
Bunting R, Wodaczek F, Torabi T, Cheng B. 2023. Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American Chemical Society. 145(27), 14894–14902.
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2023 | Published | Journal Article | IST-REx-ID: 14425 |
Zeng Z, Wodaczek F, Liu K, Stein F, Hutter J, Chen J, Cheng B. 2023. Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. Nature Communications. 14, 6131.
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2023 | Published | Journal Article | IST-REx-ID: 14603 |
Reinhardt A, Chew PY, Cheng B. 2023. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 159(18), 184110.
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2023 | Research Data Reference | IST-REx-ID: 14619 |
Cheng B. 2023. BingqingCheng/solubility: V1.0, Zenodo, 10.5281/ZENODO.8398094.
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2023 | Published | Journal Article | IST-REx-ID: 12702 |
Cheng B, Hamel S, Bethkenhagen M. 2023. Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. 14, 1104.
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2023 | Published | Journal Article | IST-REx-ID: 12879 |
Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. 2023. Physics-inspired machine learning of localized intensive properties. Chemical Science.
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2023 | Published | Journal Article | IST-REx-ID: 12912 |
Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 158(16), 161101.
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2023 | Published | Journal Article | IST-REx-ID: 13118
Hernandez J-A, Bethkenhagen M, Ninet S, French M, Benuzzi-Mounaix A, Datchi F, Guarguaglini M, Lefevre F, Occelli F, Redmer R, Vinci T, Ravasio A. 2023. Melting curve of superionic ammonia at planetary interior conditions. Nature Physics. 19, 1280–1285.
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2023 | Published | Journal Article | IST-REx-ID: 13231 |
Schörner M, Bethkenhagen M, Döppner T, Kraus D, Fletcher LB, Glenzer SH, Redmer R. 2023. X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula. Physical Review E. 107(6), 065207.
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2022 | Published | Journal Article | IST-REx-ID: 9695 |
Glielmo A, Zeni C, Cheng B, Csanyi G, Laio A. 2022. Ranking the information content of distance measures. PNAS Nexus. 1(2), pgac039.
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