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Mandy BETHKENHAGEN

Zezhu Zeng

Jialu CHEN

Cheng, Bingqing

Ping Tuo

33 Publications

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2026 | Published | Journal Article | IST-REx-ID: 21381 |

Kim D, Cheng B. Long-range electrostatics for machine learning interatomic potentials is easier than we thought. The Journal of Chemical Physics. 2026;164(6). doi:10.1063/5.0316886

[Preprint] View | DOI | Download Preprint (ext.) | arXiv

2025 | Published | 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

[Published Version] View | Files available | DOI | WoS

King DS, Kim D, Zhong P, Cheng B. Machine learning of charges and long-range interactions from energies and forces. Nature Communications. 2025;16. doi:10.1038/s41467-025-63852-x

Zeng Z, Fan Z, Simoncelli M, et al. Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. Proceedings of the National Academy of Sciences. 2025;122(41):e2415664122. doi:10.1073/pnas.2415664122

2025 | Published | Journal Article | IST-REx-ID: 20702 |

King DS, Grzenda D, Zhu R, et al. Cartesian equivariant representations for learning and understanding molecular orbitals. Proceedings of the National Academy of Sciences. 2025;122(48). doi:10.1073/pnas.2510235122

[Published Version] View | Files available | DOI | PubMed | Europe PMC

2025 | Published | Journal Article | IST-REx-ID: 20704

Tuo P, Zeng Z, Chen J, Cheng B. Scalable multitemperature free energy sampling of classical Ising spin states. Journal of Chemical Theory and Computation. 2025;21(22):11427-11435. doi:10.1021/acs.jctc.5c01248

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

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

[Published Version] View | Files available | DOI | WoS | arXiv

2025 | Published | Journal Article | IST-REx-ID: 20926 |

Kim D, Wang X, Vargas S, et al. A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. Journal of Chemical Theory and Computation. 2025;21(24):12709-12724. doi:10.1021/acs.jctc.5c01400

Zhong P, Kim D, King DS, Cheng B. Machine learning interatomic potential can infer electrical response. npj Computational Materials. 2025;11. doi:10.1038/s41524-025-01911-z

[Published Version] View | Files available | DOI

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

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.

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: 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

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

[Preprint] View | Files available | DOI | WoS | arXiv

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

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

[Published Version] View | Files available | DOI | WoS | arXiv

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

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

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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Cheng Group (Alumni)

Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).

Alumni

33 Publications

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