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Jialu CHEN

Ping Tuo

Cheng, Bingqing

Mandy BETHKENHAGEN

Zezhu Zeng

33 Publications

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

D. Kim and B. Cheng, “Long-range electrostatics for machine learning interatomic potentials is easier than we thought,” The Journal of Chemical Physics, vol. 164, no. 6. AIP Publishing, 2026.

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

2025 | Published | 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.

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

D. S. King, D. Kim, P. Zhong, and B. Cheng, “Machine learning of charges and long-range interactions from energies and forces,” Nature Communications, vol. 16. Springer Nature, 2025.

Z. Zeng et al., “Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3,” Proceedings of the National Academy of Sciences, vol. 122, no. 41. National Academy of Sciences, p. e2415664122, 2025.

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

D. S. King et al., “Cartesian equivariant representations for learning and understanding molecular orbitals,” Proceedings of the National Academy of Sciences, vol. 122, no. 48. National Academy of Sciences, 2025.

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

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

P. Tuo, Z. Zeng, J. Chen, and B. Cheng, “Scalable multitemperature free energy sampling of classical Ising spin states,” Journal of Chemical Theory and Computation, vol. 21, no. 22. American Chemical Society, pp. 11427–11435, 2025.

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.

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.

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

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

D. Kim et al., “A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials,” Journal of Chemical Theory and Computation, vol. 21, no. 24. American Chemical Society, pp. 12709–12724, 2025.

P. Zhong, D. Kim, D. S. King, and B. Cheng, “Machine learning interatomic potential can infer electrical response,” npj Computational Materials, vol. 11. Springer Nature, 2025.

[Published Version] View | Files available | DOI

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.

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

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.

View | DOI | WoS

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.

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.

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

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.

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.

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

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.

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.

2023 | Published | Journal Article | IST-REx-ID: 14605

N. Ouyang, Z. Zeng, C. Wang, Q. Wang, and Y. Chen, “Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I),” Physical Review B, vol. 108, no. 17. American Physical Society, 2023.

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Cheng Group (Alumni)

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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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