Please note that ISTA Research Explorer no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
25 Publications
2025 | Published | Journal Article | IST-REx-ID: 18820 | 
Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance
R. Wild, F. Wodaczek, V. Del Tatto, B. Cheng, A. Laio, Nature Communications 16 (2025).
[Published Version]
View
| Files available
| DOI
| WoS
| PubMed | Europe PMC
R. Wild, F. Wodaczek, V. Del Tatto, B. Cheng, A. Laio, Nature Communications 16 (2025).
2025 | Published | Journal Article | IST-REx-ID: 19495 |
Latent Ewald summation for machine learning of long-range interactions
B. Cheng, Npj Computational Materials 11 (2025).
[Published Version]
View
| Files available
| DOI
| arXiv
B. Cheng, Npj Computational Materials 11 (2025).
2024 | Published | Journal Article | IST-REx-ID: 17322 |
Cartesian atomic cluster expansion for machine learning interatomic potentials
B. Cheng, Npj Computational Materials 10 (2024).
[Published Version]
View
| Files available
| DOI
| arXiv
B. Cheng, Npj Computational Materials 10 (2024).
2024 | Published | Journal Article | IST-REx-ID: 15359 |
Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials
H. Dong, Y. Shi, P. Ying, K. Xu, T. Liang, Y. Wang, Z. Zeng, X. Wu, W. Zhou, S. Xiong, S. Chen, Z. Fan, Journal of Applied Physics 135 (2024).
[Preprint]
View
| Files available
| DOI
| arXiv
H. Dong, Y. Shi, P. Ying, K. Xu, T. Liang, Y. Wang, Z. Zeng, X. Wu, W. Zhou, S. Xiong, S. Chen, Z. Fan, Journal of Applied Physics 135 (2024).
2024 | Published | Journal Article | IST-REx-ID: 15052
Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites
R. Cheng, Z. Zeng, C. Wang, N. Ouyang, Y. Chen, Physical Review B 109 (2024).
View
| DOI
R. Cheng, Z. Zeng, C. Wang, N. Ouyang, Y. Chen, Physical Review B 109 (2024).
2024 | Published | Journal Article | IST-REx-ID: 17278 |
Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures
X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).
[Preprint]
View
| Files available
| DOI
| Download Preprint (ext.)
| PubMed | Europe PMC
| arXiv
X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).
2024 | Published | Journal Article | IST-REx-ID: 15311 |
Pushing thermal conductivity to its lower limit in crystals with simple structures
Z. Zeng, X. Shen, R. Cheng, O. Perez, N. Ouyang, Z. Fan, P. Lemoine, B. Raveau, E. Guilmeau, Y. Chen, Nature Communications 15 (2024).
[Published Version]
View
| Files available
| DOI
| PubMed | Europe PMC
| arXiv
Z. Zeng, X. Shen, R. Cheng, O. Perez, N. Ouyang, Z. Fan, P. Lemoine, B. Raveau, E. Guilmeau, Y. Chen, Nature Communications 15 (2024).
2024 | Published | Journal Article | IST-REx-ID: 18452 |
Response matching for generating materials and molecules
B. Cheng, Journal of Chemical Theory and Computation 20 (2024) 9259–9266.
[Published Version]
View
| Files available
| DOI
| PubMed | Europe PMC
| arXiv
B. Cheng, Journal of Chemical Theory and Computation 20 (2024) 9259–9266.
2024 | Published | Journal Article | IST-REx-ID: 18952 |
The seventh blind test of crystal structure prediction: Structure generation methods
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.
[Published Version]
View
| Files available
| DOI
| PubMed | Europe PMC
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.
2023 | Published | Journal Article | IST-REx-ID: 13216 |
Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane
R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical Society 145 (2023) 14894–14902.
[Published Version]
View
| Files available
| DOI
| WoS
| PubMed | Europe PMC
R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical Society 145 (2023) 14894–14902.
2023 | Published | Journal Article | IST-REx-ID: 12879 |
Physics-inspired machine learning of localized intensive properties
K. Chen, C. Kunkel, B. Cheng, K. Reuter, J.T. Margraf, Chemical Science (2023).
[Published Version]
View
| Files available
| DOI
| WoS
K. Chen, C. Kunkel, B. Cheng, K. Reuter, J.T. Margraf, Chemical Science (2023).
2023 | Published | Journal Article | IST-REx-ID: 12912 |
Computing chemical potentials of adsorbed or confined fluids
R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
[Published Version]
View
| Files available
| DOI
| WoS
| PubMed | Europe PMC
| arXiv
R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
2023 | Published | Journal Article | IST-REx-ID: 13039
Ab initio calculation of the reflectivity of molecular fluids under shock compression
M. French, M. Bethkenhagen, A. Ravasio, J.A. Hernandez, Physical Review B 107 (2023).
View
| DOI
| WoS
M. French, M. Bethkenhagen, A. Ravasio, J.A. Hernandez, Physical Review B 107 (2023).
2023 | Published | Journal Article | IST-REx-ID: 13118
Melting curve of superionic ammonia at planetary interior conditions
J.-A. Hernandez, M. Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix, F. Datchi, M. Guarguaglini, F. Lefevre, F. Occelli, R. Redmer, T. Vinci, A. Ravasio, Nature Physics 19 (2023) 1280–1285.
View
| Files available
| DOI
| WoS
J.-A. Hernandez, M. Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix, F. Datchi, M. Guarguaglini, F. Lefevre, F. Occelli, R. Redmer, T. Vinci, A. Ravasio, Nature Physics 19 (2023) 1280–1285.
2023 | Published | Journal Article | IST-REx-ID: 13231 |
X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula
M. Schörner, M. Bethkenhagen, T. Döppner, D. Kraus, L.B. Fletcher, S.H. Glenzer, R. Redmer, Physical Review E 107 (2023).
[Preprint]
View
| DOI
| Download Preprint (ext.)
| WoS
| PubMed | Europe PMC
| arXiv
M. Schörner, M. Bethkenhagen, T. Döppner, D. Kraus, L.B. Fletcher, S.H. Glenzer, R. Redmer, Physical Review E 107 (2023).
2023 | Published | Journal Article | IST-REx-ID: 14425 |
Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations
Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature Communications 14 (2023).
[Published Version]
View
| Files available
| DOI
| WoS
| PubMed | Europe PMC
| arXiv
Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature Communications 14 (2023).
2023 | Published | Journal Article | IST-REx-ID: 14605
Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I)
N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).
View
| DOI
N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).
2023 | Published | Journal Article | IST-REx-ID: 12702 |
Thermodynamics of diamond formation from hydrocarbon mixtures in planets
B. Cheng, S. Hamel, M. Bethkenhagen, Nature Communications 14 (2023).
[Published Version]
View
| Files available
| DOI
| WoS
| PubMed | Europe PMC
B. Cheng, S. Hamel, M. Bethkenhagen, Nature Communications 14 (2023).
2023 | Published | Journal Article | IST-REx-ID: 14603 |
A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals
A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).
[Published Version]
View
| Files available
| DOI
| PubMed | Europe PMC
| arXiv
A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).
2023 | Research Data Reference | IST-REx-ID: 14619 |
BingqingCheng/solubility: V1.0
B. Cheng, (2023).
[Published Version]
View
| Files available
| DOI
| Download Published Version (ext.)
B. Cheng, (2023).