Hydrogen liquid-liquid transition from first principles and machine learning
Tenti G., Jäckl B., Nakano K., Rupp M., Casula M.
Physical Review B, vol. 112, n° 10, pp. 1042081-1042088, 2025
Poltavsky I., Charkin-Gorbulin A., Puleva M., Fonseca G., Batatia I., Browning N.J., Chmiela S., Cui M., Frank J.T., Heinen S., Huang B., Käser S., Kabylda A., Khan D., Müller C., Price A.J.A., Riedmiller K., Töpfer K., Ko T.W., Meuwly M., Rupp M., Csányi G., von Lilienfeld O.A., Margraf J.T., Müller K.R., Tkatchenko A.
Chemical Science, vol. 16, n° 8, pp. 3720-3737, 2025
Poltavsky I., Puleva M., Charkin-Gorbulin A., Fonseca G., Batatia I., Browning N.J., Chmiela S., Cui M., Frank J.T., Heinen S., Huang B., Käser S., Kabylda A., Khan D., Müller C., Price A.J.A., Riedmiller K., Töpfer K., Ko T.W., Meuwly M., Rupp M., Csányi G., Anatole von Lilienfeld O., Margraf J.T., Müller K.R., Tkatchenko A.
Chemical Science, vol. 16, n° 8, pp. 3738-3754, 2025
Hao J., Rupp M., Lomov S.V., Fuentes C.A., Van Vuure A.W.
Composites Part A Applied Science and Manufacturing, vol. 188, art. no. 108572, 2025
Sumaria V., Rawal T.B., Li Y.F., Sommer D., Vikoren J., Bondi R.J., Rupp M., Prasad A., Prasad D.
Journal of Physical Chemistry C, vol. 128, n° 34, pp. 14247-14258, 2024
Guest editorial: Special Topic on software for atomistic machine learning
Rupp M., Küçükbenli E., Csányi G.
Journal of Chemical Physics, vol. 161, n° 6, art. no. 060401, 2024
Ultra-fast interpretable machine-learning potentials
Xie S.R., Rupp M., Hennig R.G.
Npj Computational Materials, vol. 9, n° 1, art. no. 162, 2023
Heat flux for semilocal machine-learning potentials
Langer M.F., Knoop F., Carbogno C., Scheffler M., Rupp M.
Physical Review B, vol. 108, n° 10, art. no. L100302, 2023