Alexander V. Shapeev

1. Performance and Cost Assessment of Machine Learning Interatomic Potentials
   2020/01/09 by Yunxing Zuo, Chi Chen, Xiangguo Li +8 · 30 citations
   Chemistry · Materials Science · #Crystallography and molecular interactions #Machine Learning in Materials Science #X-ray Diffraction in Crystallography
2. Accelerating high-throughput searches for new alloys with active\n learning of interatomic potentials
   2018/06/27 by Konstantin Gubaev, Gubaev, Konstantin, Evgeny V. Podryabinkin +5 · 13 citations
   Engineering · Materials Science · #Advanced Materials Characterization Techniques #Computational Physics (physics.comp-ph) #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
3. Machine-learned Interatomic Potentials for Alloys and Alloy Phase\n Diagrams
   2019/06/18 by Conrad W. Rosenbrock, Konstantin Gubaev, Rosenbrock, Conrad W. +11 · 8 citations
   Materials Science · #Computational Physics (physics.comp-ph) #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #X-ray Diffraction in Crystallography
4. MLIP-3: Active learning on atomic environments with Moment Tensor Potentials
   2023/04/25 by Evgeny V. Podryabinkin, Podryabinkin, Evgeny, Kamil Garifullin +5 · 9 citations
   Materials Science · #Atomic Physics (physics.atom-ph) #Computational Physics (physics.comp-ph) #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Machine Learning in Materials Science #X-ray Diffraction in Crystallography
5. Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe
   2020/12/23 by Ivan S. Novikov, Blazej Grabowski, Novikov, Ivan +5 · 6 citations
   Materials Science · Physics and Astronomy · #Machine Learning in Materials Science #Magnetic properties of thin films #Magnetic Properties and Applications
6. Analysis of Boundary Conditions for Crystal Defect Atomistic Simulations
   2013/06/22 by Virginie Ehrlacher, Christoph Ortner, Ehrlacher, V. +3 · 3 citations
   Engineering · Materials Science · #Advanced Numerical Methods in Computational Mathematics #Composite Material Mechanics #FOS: Mathematics #Microstructure and mechanical properties #Numerical Analysis (math.NA)
7. Moment tensor Potentials as a Promising Tool to Study Diffusion Processes
   2018/12/07 by I.I. Novoselov, A. V. Yanilkin, Novoselov, I. I. +5 · 2 citations
   Materials Science · Physics and Astronomy · #Microstructure and mechanical properties #Machine Learning in Materials Science #Semiconductor materials and interfaces
8. Automated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification
   2021/12/08 by Jan Janßen, Edgar Makarov, Janssen, Jan +7 · 2 citations
   Mathematics · Materials Science · Chemistry · #Tensor decomposition and applications #Machine Learning in Materials Science #Advanced NMR Techniques and Applications
9. Towards reliable calculations of thermal rate constants: ring polymer molecular dynamics for the OH + HBr → Br + H₂O reaction
   2022/06/03 by Ivan Novikov, Edgar M. Makarov, Novikov, Ivan S. +5 · 2 citations
   Physics and Astronomy · #Spectroscopy and Quantum Chemical Studies #Advanced Chemical Physics Studies #Quantum, superfluid, helium dynamics
10. Actively-trained magnetic Moment Tensor Potentials for mechanical, dynamical, and thermal properties of paramagnetic CrN
    2024/12/28 by Alexey S. Kotykhov, Max Hodapp, Kotykhov, Alexey S. +11 · 4 citations
    Materials Science · Engineering · #Boron and Carbon Nanomaterials Research #Metal and Thin Film Mechanics #Diamond and Carbon-based Materials Research
11. Analysis of an Energy-based Atomistic/Continuum Coupling Approximation of a Vacancy in the 2D Triangular Lattice
    2011/04/02 by Christoph Ortner, Ortner, Christoph, Alexander V. Shapeev +1 · 3 citations
    Materials Science · #Graphene research and applications #Boron and Carbon Nanomaterials Research #Thermal properties of materials
12. Bayesian inference of composition-dependent phase diagrams
    2023/09/03 by Timofei Miryashkin, Miryashkin, Timofei, Olga Klimanova +6 · 2 citations
    Materials Science · Physics and Astronomy · #Machine Learning in Materials Science #X-ray Diffraction in Crystallography #Advanced Chemical Physics Studies
13. The Spectrum of the Force-Based Quasicontinuum Operator for a\n Homogeneous Periodic Chain
    2010/04/20 by Matthew Dobson, Dobson, Matthew, Christoph Ortner +3 · 2 citations
    Computer Science · Engineering · #Advanced Mathematical Modeling in Engineering #Numerical methods in engineering #Composite Structure Analysis and Optimization
14. Interatomic Interaction Models for Magnetic Materials: Recent Advances
    2024/05/14 by Tatiana Kostiuchenko, Tatiana S. Kostiuchenko, Alexander V. Shapeev +1 · 1 citation
    Engineering · Materials Science · Biochemistry, Genetics and Molecular Biology · #Characterization and Applications of Magnetic Nanoparticles #Magnetic Properties of Alloys #Geomagnetism and Paleomagnetism Studies
15. Interatomic Interaction Models for Magnetic Materials: Recent Advances
    2024/05/21 by Tatiana Kostiuchenko, Kostiuchenko, Tatiana S., Alexander V. Shapeev +3 · 1 citation
    Biochemistry, Genetics and Molecular Biology · Engineering · Materials Science · #Atomic Physics (physics.atom-ph) #Characterization and Applications of Magnetic Nanoparticles #FOS: Physical sciences #Geomagnetism and Paleomagnetism Studies #Magnetic Properties of Alloys