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).

BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale
C. Poelking, F.A. Faber, B. Cheng, Machine Learning: Science and Technology 3 (2022).

Computing chemical potentials of solutions from structure factors
B. Cheng, The Journal of Chemical Physics 157 (2022).

Ranking the information content of distance measures
A. Glielmo, C. Zeni, B. Cheng, G. Csanyi, A. Laio, PNAS Nexus 1 (2022).