| 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 | 341 | 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 | 153 | 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 |
| Making thermal rate constant calculations reliable using best practices: case study of OH + HBr Br + HO 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 |
| Efficient machine-learning based interatomic potentialsfor exploring thermal conductivity in two-dimensional materials S Roche, B Mortazavi, EV Podryabinkin, IS Novikov, T Rabczuk, ... JPhys Materials 3 (2), 2020 | | 2020 |
Alexander ShapeevSkolkovo Institute of Science and TechnologyVerified email at shapeev.com
