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Ping Tuo

Cheng, Bingqing

Jialu CHEN

Zezhu Zeng

Mandy BETHKENHAGEN

33 Publications

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

Kim, Dongjin, and Bingqing Cheng. “Long-Range Electrostatics for Machine Learning Interatomic Potentials Is Easier than We Thought.” The Journal of Chemical Physics. AIP Publishing, 2026. https://doi.org/10.1063/5.0316886.

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

2025 | Published | Journal Article | IST-REx-ID: 20011 |

Zeng, Zezhu, Xia Liang, Zheyong Fan, Yue Chen, Michele Simoncelli, and Bingqing Cheng. “Thermal Transport of Amorphous Hafnia across the Glass Transition.” ACS Materials Letters. American Chemical Society, 2025. https://doi.org/10.1021/acsmaterialslett.5c00263.

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

King, Daniel S., Dongjin Kim, Peichen Zhong, and Bingqing Cheng. “Machine Learning of Charges and Long-Range Interactions from Energies and Forces.” Nature Communications. Springer Nature, 2025. https://doi.org/10.1038/s41467-025-63852-x.

Zeng, Zezhu, Zheyong Fan, Michele Simoncelli, Chen Chen, Ting Liang, Yue Chen, Geoff Thornton, and Bingqing Cheng. “Lattice Distortion Leads to Glassy Thermal Transport in Crystalline Cs3Bi2I6Cl3.” Proceedings of the National Academy of Sciences. National Academy of Sciences, 2025. https://doi.org/10.1073/pnas.2415664122.

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

King, Daniel S., Daniel Grzenda, Ray Zhu, Nathaniel Hudson, Ian Foster, Bingqing Cheng, and Laura Gagliardi. “Cartesian Equivariant Representations for Learning and Understanding Molecular Orbitals.” Proceedings of the National Academy of Sciences. National Academy of Sciences, 2025. https://doi.org/10.1073/pnas.2510235122.

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

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

Tuo, Ping, Zezhu Zeng, Jiale Chen, and Bingqing Cheng. “Scalable Multitemperature Free Energy Sampling of Classical Ising Spin States.” Journal of Chemical Theory and Computation. American Chemical Society, 2025. https://doi.org/10.1021/acs.jctc.5c01248.

2025 | Published | Journal Article | IST-REx-ID: 18820 |

Wild, Romina, Felix Wodaczek, Vittorio Del Tatto, Bingqing Cheng, and Alessandro Laio. “Automatic Feature Selection and Weighting in Molecular Systems Using Differentiable Information Imbalance.” Nature Communications. Springer Nature, 2025. https://doi.org/10.1038/s41467-024-55449-7.

2025 | Published | Journal Article | IST-REx-ID: 19495 |

Cheng, Bingqing. “Latent Ewald Summation for Machine Learning of Long-Range Interactions.” Npj Computational Materials. Springer Nature, 2025. https://doi.org/10.1038/s41524-025-01577-7.

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

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

Kim, Dongjin, Xiaoyu Wang, Santiago Vargas, Peichen Zhong, Daniel S. King, Theo Jaffrelot Inizan, and Bingqing Cheng. “A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials.” Journal of Chemical Theory and Computation. American Chemical Society, 2025. https://doi.org/10.1021/acs.jctc.5c01400.

Zhong, Peichen, Dongjin Kim, Daniel S. King, and Bingqing Cheng. “Machine Learning Interatomic Potential Can Infer Electrical Response.” Npj Computational Materials. Springer Nature, 2025. https://doi.org/10.1038/s41524-025-01911-z.

[Published Version] View | Files available | DOI

2024 | Published | Journal Article | IST-REx-ID: 18452 |

Cheng, Bingqing. “Response Matching for Generating Materials and Molecules.” Journal of Chemical Theory and Computation. American Chemical Society, 2024. https://doi.org/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, Ruihuan, Zezhu Zeng, Chen Wang, Niuchang Ouyang, and Yue Chen. “Impact of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport in AxXB6-Type Perovskites.” Physical Review B. American Physical Society, 2024. https://doi.org/10.1103/physrevb.109.054305.

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2024 | Published | Journal Article | IST-REx-ID: 15311 |

Zeng, Zezhu, Xingchen Shen, Ruihuan Cheng, Olivier Perez, Niuchang Ouyang, Zheyong Fan, Pierric Lemoine, Bernard Raveau, Emmanuel Guilmeau, and Yue Chen. “Pushing Thermal Conductivity to Its Lower Limit in Crystals with Simple Structures.” Nature Communications. Springer Nature, 2024. https://doi.org/10.1038/s41467-024-46799-3.

2024 | Published | Journal Article | IST-REx-ID: 15359 |

Dong, Haikuan, Yongbo Shi, Penghua Ying, Ke Xu, Ting Liang, Yanzhou Wang, Zezhu Zeng, 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. AIP Publishing, 2024. https://doi.org/10.1063/5.0200833.

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

2024 | Published | Journal Article | IST-REx-ID: 17278 |

Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” Journal of Chemical Physics. AIP Publishing, 2024. https://doi.org/10.1063/5.0217232.

2024 | Published | Journal Article | IST-REx-ID: 17322 |

Cheng, Bingqing. “Cartesian Atomic Cluster Expansion for Machine Learning Interatomic Potentials.” Npj Computational Materials. Springer Nature, 2024. https://doi.org/10.1038/s41524-024-01332-4.

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

2023 | Published | Journal Article | IST-REx-ID: 14425 |

Zeng, Zezhu, Felix Wodaczek, Keyang Liu, Frederick Stein, Jürg Hutter, Ji Chen, and Bingqing Cheng. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.” Nature Communications. Springer Nature, 2023. https://doi.org/10.1038/s41467-023-41865-8.

2023 | Published | Journal Article | IST-REx-ID: 14603 |

Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” Journal of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0173341.

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

Ouyang, Niuchang, Zezhu Zeng, Chen Wang, Qi Wang, and Yue Chen. “Role of High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide AgX (X=Cl,Br, I).” Physical Review B. American Physical Society, 2023. https://doi.org/10.1103/PhysRevB.108.174302.

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Cheng Group (Alumni)

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Cheng Group (Alumni)

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Alumni

33 Publications

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