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4 Publications

2022 | Journal Article | IST-REx-ID: 10827 | OA
High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential
J.G. Lee, C.J. Pickard, B. Cheng, The Journal of Chemical Physics 156 (2022).
View | DOI | Download Preprint (ext.) | arXiv
 
2022 | Journal Article | IST-REx-ID: 11937 | OA
Thermodynamics of high-pressure ice phases explored with atomistic simulations
A. Reinhardt, M. Bethkenhagen, F. Coppari, M. Millot, S. Hamel, B. Cheng, Nature Communications 13 (2022).
View | Files available | DOI | PubMed | Europe PMC
 
2022 | Journal Article | IST-REx-ID: 12128 | OA
BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale
Poelking, Carl, BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale. Machine Learning: Science and Technology 3 (4). 2022
View | Files available | DOI
 
2022 | Journal Article | IST-REx-ID: 12249 | OA
Computing chemical potentials of solutions from structure factors
B. Cheng, The Journal of Chemical Physics 157 (2022).
View | Files available | DOI
 

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