The MLIP package: moment tensor potentials with MPI and active learning IS Novikov, K Gubaev, EV Podryabinkin, AV Shapeev
Machine Learning: Science and Technology 2 (2), 025002, 2020
345 2020 Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials B Mortazavi, IS Novikov, EV Podryabinkin, S Roche, T Rabczuk, ...
Applied Materials Today 20, 100685, 2020
155 2020 Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution B Mortazavi, EV Podryabinkin, IS Novikov, T Rabczuk, X Zhuang, ...
Computer Physics Communications 258, 107583, 2021
121 2021 Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe I Novikov, B Grabowski, F Körmann, A Shapeev
npj Computational Materials 8 (1), 13, 2022
67 2022 Efficient machine-learning based interatomic potentialsfor exploring thermal conductivity in two-dimensional materials B Mortazavi, EV Podryabinkin, IS Novikov, S Roche, T Rabczuk, ...
Journal of Physics: Materials 3 (2), 02LT02, 2020
63 2020 Improving accuracy of interatomic potentials: more physics or more data? A case study of silica IS Novikov, AV Shapeev
Materials Today Communications 18, 74-80, 2019
46 2019 Automated calculation of thermal rate coefficients using ring polymer molecular dynamics and machine-learning interatomic potentials with active learning IS Novikov, YV Suleimanov, AV Shapeev
Physical Chemistry Chemical Physics 20 (46), 29503-29512, 2018
43 2018 A machine-learning-based investigation on the mechanical/failure response and thermal conductivity of semiconducting BC2N monolayers B Mortazavi, IS Novikov, AV Shapeev
Carbon 188, 431-441, 2022
35 2022 Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S+ H2 IS Novikov, AV Shapeev, YV Suleimanov
The Journal of chemical physics 151 (22), 2019
16 2019 Machine-learning interatomic potentials reproduce vibrational and magnetic degrees of freedom I Novikov, B Grabowski, F Kormann, A Shapeev
arXiv preprint arXiv:2012.12763, 2020
10 2020 MLIP-3: Active learning on atomic environments with Moment Tensor Potentials E Podryabinkin, K Garifullin, A Shapeev, I Novikov
The Journal of Chemical Physics 159, 084112, 2023
7 2023 Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe–Al AS Kotykhov, K Gubaev, M Hodapp, C Tantardini, AV Shapeev, ...
Scientific Reports 13 (1), 19728, 2023
5 2023 AI-accelerated materials informatics method for the discovery of ductile alloys I Novikov, O Kovalyova, A Shapeev, M Hodapp
Journal of Materials Research 37 (21), 3491-3504, 2022
5 2022 Problem of minimization of pollution concentration related to fires in Moscow region IS Novikov
Russian Journal of Numerical Analysis and Mathematical Modelling 28 (1), 13-36, 2013
5 2013 Solution of the pollutant concentration optimization problem with restrictions on the intensity of sources VI Agoshkov, IS Novikov
Computational Mathematics and Mathematical Physics 56, 26-42, 2016
3 2016 Assessing parameters for ring polymer molecular dynamics simulations at low temperatures: DH+ H chemical reaction IS Novikov, YV Suleimanov, AV Shapeev
Chemical Physics Letters 773, 138567, 2021
1 2021 Solving an optimization problem of economic damage from environmental pollution caused by local sources IS Novikov
Numerical Analysis and Applications 8, 329-343, 2015
1 2015 Quantum Modelling of Magnetism in Strongly Correlated Materials: Evaluating Constrained DFT and LDA+ + for Y114 C Tantardini, D Fazylbekova, S Levchenko, IS Novikov
arXiv preprint arXiv:2404.19343, 2024
2024 Making thermal rate constant calculations reliable using best practices: case study of OH + HBr Br + H O IS Novikov, EM Makarov, AV Shapeev, YV Suleimanov
arXiv preprint arXiv:2206.01478, 2022
2022 Application of machine-learning for construction of bias potential: a case study of add-atom hyperdynamics and straight screw dislocation migration IS Novikov
2021