Cheng, B., Hamel, S., &; Bethkenhagen, M. (2023). Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. Springer Nature.https://doi.org/10.1038/s41467-023-36841-1 
LibreCat: https://research-explorer.ista.ac.at/record/12702
DOI: 10.1038/s41467-023-36841-1
WoS: 000939678300002
PMID: 36843123

Chen, K., Kunkel, C., Cheng, B., Reuter, K., &; Margraf, J. T. (2023). Physics-inspired machine learning of localized intensive properties. Chemical Science. Royal Society of Chemistry.https://doi.org/10.1039/d3sc00841j 
LibreCat: https://research-explorer.ista.ac.at/record/12879
DOI: 10.1039/d3sc00841j
WoS: 000971508100001

Schmid, R., &; Cheng, B. (2023). Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0146711 
LibreCat: https://research-explorer.ista.ac.at/record/12912
DOI: 10.1063/5.0146711
WoS: 001010676000010
PMID: 37093149
arXiv: 2302.01297

Bunting, R., Wodaczek, F., Torabi, T., &; Cheng, B. (2023). Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American Chemical Society. American Chemical Society.https://doi.org/10.1021/jacs.3c04030 
LibreCat: https://research-explorer.ista.ac.at/record/13216
DOI: 10.1021/jacs.3c04030
WoS: 001020623900001
PMID: 37390457

Reinhardt, A., Chew, P. Y., &; Cheng, B. (2023). A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0173341 
LibreCat: https://research-explorer.ista.ac.at/record/14603
DOI: 10.1063/5.0173341
arXiv: 2308.10886

Cheng, B. (2023). BingqingCheng/solubility: .0. Zenodo.https://doi.org/10.5281/ZENODO.8398094 
LibreCat: https://research-explorer.ista.ac.at/record/14619
DOI: 10.5281/ZENODO.8398094

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. Springer Nature.https://doi.org/10.1038/s41467-023-41865-8 
LibreCat: https://research-explorer.ista.ac.at/record/14425
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WoS: 001084354900008
PMID: 37783698
arXiv: 2303.07433

Lee, J. G., Pickard, C. J., &; Cheng, B. (2022). High-pressure phase behaviors of titanium dioxide revealed by a -learning potential. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0079844 
LibreCat: https://research-explorer.ista.ac.at/record/10827
DOI: 10.1063/5.0079844
WoS: 000796704500014
arXiv: 2111.12968

Reinhardt, A., Bethkenhagen, M., Coppari, F., Millot, M., Hamel, S., &; Cheng, B. (2022). Thermodynamics of high-pressure ice phases explored with atomistic simulations. Nature Communications. Springer Nature.https://doi.org/10.1038/s41467-022-32374-1 
LibreCat: https://research-explorer.ista.ac.at/record/11937
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PMID: 35948550

Poelking, C., Faber, F. A., &; Cheng, B. (2022). BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale. Machine Learning: Science and Technology. IOP Publishing.https://doi.org/10.1088/2632-2153/ac4d11 
LibreCat: https://research-explorer.ista.ac.at/record/12128
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WoS: 000886534000001

Cheng, B. (2022). Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0107059 
LibreCat: https://research-explorer.ista.ac.at/record/12249
DOI: 10.1063/5.0107059
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Glielmo, A., Zeni, C., Cheng, B., Csanyi, G., &; Laio, A. (2022). Ranking the information content of distance measures. PNAS Nexus. Oxford Academic.https://doi.org/10.1093/pnasnexus/pgac039 
LibreCat: https://research-explorer.ista.ac.at/record/9695
DOI: 10.1093/pnasnexus/pgac039
arXiv: 2104.15079

Reinhardt, A., &; Cheng, B. (2021). Quantum-mechanical exploration of the phase diagram of water. Nature Communications. Springer Nature.https://doi.org/10.1038/s41467-020-20821-w 
LibreCat: https://research-explorer.ista.ac.at/record/9669
DOI: 10.1038/s41467-020-20821-w
PMID: 33500405
arXiv: 2010.13729

Cheng, B., Bethkenhagen, M., Pickard, C. J., &; Hamel, S. (n.d.). Predicting the phase behaviors of superionic water at planetary conditions. arXiv.
LibreCat: https://research-explorer.ista.ac.at/record/9696
arXiv: 2103.09035

Keith, J. A., Valentin Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., &; Tkatchenko, A. (2021). Combining machine learning and computational chemistry for predictive insights into chemical systems. Chemical Reviews. American Chemical Society.https://doi.org/10.1021/acs.chemrev.1c00107 
LibreCat: https://research-explorer.ista.ac.at/record/9698
DOI: 10.1021/acs.chemrev.1c00107
arXiv: 2102.06321

Cheng, B., Griffiths, R.-R., Wengert, S., Kunkel, C., Stenczel, T., Zhu, B.,https://doi.org/10.1021/acs.accounts.0c00403__Csanyi, G. (2020). Mapping materials and molecules. Accounts of Chemical Research. American Chemical Society.https://doi.org/10.1021/acs.accounts.0c00403 
LibreCat: https://research-explorer.ista.ac.at/record/9675
DOI: 10.1021/acs.accounts.0c00403
PMID: 32794697

Reinhardt, A., Pickard, C. J., &; Cheng, B. (2020). Predicting the phase diagram of titanium dioxide with random search and pattern recognition. Physical Chemistry Chemical Physics. Royal Society of Chemistry.https://doi.org/10.1039/d0cp02513e 
LibreCat: https://research-explorer.ista.ac.at/record/9666
DOI: 10.1039/d0cp02513e
PMID: 32459228
arXiv: 1909.08934

Monserrat, B., Brandenburg, J. G., Engel, E. A., &; Cheng, B. (2020). Liquid water contains the building blocks of diverse ice phases. Nature Communications. Springer Nature.https://doi.org/10.1038/s41467-020-19606-y 
LibreCat: https://research-explorer.ista.ac.at/record/9671
DOI: 10.1038/s41467-020-19606-y

Cheng, B., Ceriotti, M., &; Tribello, G. A. (2020). Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/1.5134461 
LibreCat: https://research-explorer.ista.ac.at/record/9658
DOI: 10.1063/1.5134461
PMID: 32007057
arXiv: 1910.13481

Cheng, B., &; Frenkel, D. (2020). Computing the heat conductivity of fluids from density fluctuations. Physical Review Letters. American Physical Society.https://doi.org/10.1103/physrevlett.125.130602 
LibreCat: https://research-explorer.ista.ac.at/record/9664
DOI: 10.1103/physrevlett.125.130602
PMID: 33034481
arXiv: 2005.07562