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33 Publications
2026 |
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Journal Article |
IST-REx-ID: 21381 |
Kim D, Cheng B. 2026. Long-range electrostatics for machine learning interatomic potentials is easier than we thought. The Journal of Chemical Physics. 164(6), 060901.
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| arXiv
2025 |
Published |
Journal Article |
IST-REx-ID: 20011 |
Zeng Z, Liang X, Fan Z, Chen Y, Simoncelli M, Cheng B. 2025. Thermal transport of amorphous hafnia across the glass transition. ACS Materials Letters., 2695–2701.
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2025 |
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Journal Article |
IST-REx-ID: 20452 |
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King DS, Kim D, Zhong P, Cheng B. 2025. Machine learning of charges and long-range interactions from energies and forces. Nature Communications. 16, 8763.
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2025 |
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Journal Article |
IST-REx-ID: 20492 |
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Zeng Z, Fan Z, Simoncelli M, Chen C, Liang T, Chen Y, Thornton G, Cheng B. 2025. Lattice distortion leads to glassy thermal transport in crystalline Cs3Bi2I6Cl3. Proceedings of the National Academy of Sciences. 122(41), e2415664122.
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2025 |
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Journal Article |
IST-REx-ID: 20702 |
King DS, Grzenda D, Zhu R, Hudson N, Foster I, Cheng B, Gagliardi L. 2025. Cartesian equivariant representations for learning and understanding molecular orbitals. Proceedings of the National Academy of Sciences. 122(48), e2510235122.
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2025 |
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Journal Article |
IST-REx-ID: 20704
Tuo P, Zeng Z, Chen J, Cheng B. 2025. Scalable multitemperature free energy sampling of classical Ising spin states. Journal of Chemical Theory and Computation. 21(22), 11427–11435.
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2025 |
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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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2025 |
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Journal Article |
IST-REx-ID: 19495 |
Cheng B. 2025. Latent Ewald summation for machine learning of long-range interactions. npj Computational Materials. 11, 80.
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| arXiv
2025 |
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Journal Article |
IST-REx-ID: 20926 |
Kim D, Wang X, Vargas S, Zhong P, King DS, Inizan TJ, Cheng B. 2025. A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. Journal of Chemical Theory and Computation. 21(24), 12709–12724.
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2025 |
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Journal Article |
IST-REx-ID: 20990 |
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Zhong P, Kim D, King DS, Cheng B. 2025. Machine learning interatomic potential can infer electrical response. npj Computational Materials. 11, 384.
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2024 |
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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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| arXiv
2024 |
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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 |
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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 |
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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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| arXiv
2024 |
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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 |
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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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| arXiv
2023 |
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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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| arXiv
2023 |
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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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