| 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 | 756 | 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 | 232 | 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 | 222 | 2021 |
| 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 | 103 | 2020 |
| 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 | 101 | 2022 |
| 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 | 91 | 2023 |
| 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 | 68 | 2022 |
| 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 | 64 | 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 | 63 | 2018 |
| 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 | 27 | 2023 |
| 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 | 22 | 2019 |
| Interatomic Interaction Models for Magnetic Materials: Recent Advances TS Kostiuchenko, AV Shapeev, IS Novikov Chinese Physics Letters 41 (6), 2024 | 12 | 2024 |
| Accelerating structure prediction of molecular crystals using actively trained moment tensor potential N Rybin, IS Novikov, A Shapeev Physical Chemistry Chemical Physics 27 (10), 5141-5148, 2025 | 11 | 2025 |
| AI-accelerated materials informatics method for the discovery of ductile alloys I Novikov, O Kovalyova, A Shapeev, M Hodapp arXiv preprint arXiv:2210.07683, 2022 | 11 | 2022 |
| Machine-learning interatomic potentials reproduce vibrational and magnetic degrees of freedom I Novikov, B Grabowski, F Kormann, A Shapeev Preprint at https://arxiv. org/abs/2012.12763, 2020 | 10 | 2020 |
| Actively trained magnetic moment tensor potentials for mechanical, dynamical, and thermal properties of paramagnetic CrN AS Kotykhov, M Hodapp, C Tantardini, K Kravtsov, I Kruglov, AV Shapeev, ... Physical Review B 111 (9), 094438, 2025 | 8 | 2025 |
| Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials AS Kotykhov, K Gubaev, V Sotskov, C Tantardini, M Hodapp, AV Shapeev, ... Computational Materials Science 245, 113331, 2024 | 8 | 2024 |
| Towards reliable calculations of thermal rate constants: Ring polymer molecular dynamics for the OH+ HBr→ Br+ H2O reaction IS Novikov, EM Makarov, YV Suleimanov, AV Shapeev Chemical Physics Letters, 141620, 2024 | 6 | 2024 |
| Moment Tensor Potential and Equivariant Tensor Network Potential with explicit dispersion interactions O Chalykh, D Korogod, IS Novikov, M Hodapp, N Rybin, AV Shapeev The Journal of Chemical Physics 163 (13), 134112, 2025 | 5 | 2025 |
| Problem of minimization of pollution concentration related to fires in Moscow region. IS Novikov Russian Journal of Numerical Analysis & Mathematical Modelling 28 (1), 2013 | 5 | 2013 |
Alexander ShapeevSkolkovo Institute of Science and TechnologyVerified email at shapeev.com
