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Physical Chemistry Chemical Physics : PCCP|February 20, 2025
Accelerating structure prediction of molecular crystals using actively trained moment tensor potentialNikita Rybin, Ivan S Novikov, Alexander Shapeev
Physical Chemistry Chemical Physics : PCCP|April 15, 2025
Accelerating the global search of adsorbate molecule positions using machine-learning interatomic potentials with active learningOlga Klimanova, Nikita Rybin, Alexander Shapeev
The Journal of Chemical Physics|December 30, 2025
Low-rank matrix and tensor approximations for compression of machine-learning interatomic potentialsIgor Vorotnikov, Fedor Romashov, Nikita Rybin, et al.
The Journal of Chemical Physics|February 12, 2026
Incorporating Coulomb interactions with fixed charges in moment tensor potentials and equivariant tensor network potentialsDmitry Korogod, Olga Chalykh, Max Hodapp, et al.
The Journal of Chemical Physics|October 2, 2025
Moment tensor potential and equivariant tensor network potential with explicit dispersion interactionsOlga Chalykh, Dmitry Korogod, Ivan S Novikov, et al.
The Journal of Chemical Physics|August 28, 2023
MLIP-3: Active learning on atomic environments with moment tensor potentialsEvgeny Podryabinkin, Kamil Garifullin, Alexander Shapeev, et al.
The Journal of Chemical Physics|December 16, 2019
Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S + H2Ivan S Novikov, Alexander V Shapeev, Yury V Suleimanov
Proceedings of the National Academy of Sciences of the United States of America|February 17, 2019
Deep elastic strain engineering of bandgap through machine learningZhe Shi, Evgenii Tsymbalov, Ming Dao, et al.
Proceedings of the National Academy of Sciences of the United States of America|October 6, 2020
Metallization of diamondZhe Shi, Ming Dao, Evgenii Tsymbalov, et al.
Physical Chemistry Chemical Physics : PCCP|July 28, 2021
Novel copper fluoride analogs of cupratesNikita Rybin, Dmitry Y Novoselov, Dmitry M Korotin, et al.
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