Alexander V. Shapeev

Skolkovo Institute of Science and Technology — Russia

Materials Science · Physical Sciences

41h-index8.5kcitations183works3.62yr avg
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Research Topics

Machine Learning in Materials Science(90), X-ray Diffraction in Crystallography(26), Microstructure and mechanical properties(20), Graphene research and applications(15), Metal and Thin Film Mechanics(14)

Publications183 total

Incorporating Coulomb interactions with fixed charges in moment tensor potentials and equivariant tensor network potentials
The Journal of Chemical Physics·2026
Revealing the diffusion mechanism of Cs in amorphous and polycrystalline SiC by actively trained moment tensor potentials
npj Computational Materials·2026Open Access
Bento: Benchmarking Classical and AI Docking on Drug Design–Relevant Data
2025Open Access
Towards superior van der Waals density functionals for molecular crystals
arXiv (Cornell University)·2025Open Access
Path-integral molecular dynamics with actively-trained and universal machine learning force fields
Computer Physics Communications·2025
Clarifying the Ti–V phase diagram using first-principles calculations and Bayesian learning
Computational Materials Science·2025
Tuning thermal conductivity and electron–phonon interactions in carbon and boron nitride Moiré diamanes via twist angle manipulation
Applied Surface Science·2025Open Access
Active learning and explicit electrostatics enable accurate modeling of electrolytes
arXiv (Cornell University)·2025Open Access
Moment tensor potential and equivariant tensor network potential with explicit dispersion interactions
The Journal of Chemical Physics·2025· 2 cited
Incorporating Coulomb interactions with fixed charges in Moment Tensor Potentials and Equivariant Tensor Network Potentials
arXiv (Cornell University)·2025Open Access
Clarifying the Ti-V Phase Diagram Using First-Principles Calculations and Bayesian Learning
arXiv (Cornell University)·2025Open Access
Path-integral molecular dynamics with actively-trained and universal machine learning force fields
arXiv (Cornell University)·2025Open Access
Moment Tensor Potential and Equivariant Tensor Network Potential with explicit dispersion interactions
arXiv (Cornell University)·2025· 1 citedOpen Access
Actively trained magnetic moment tensor potentials for mechanical, dynamical, and thermal properties of paramagnetic CrN
Physical review. B./Physical review. B·2025· 5 cited
Novel Strontium Carbides Under Compression
arXiv (Cornell University)·2025Open Access
Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
SSRN Electronic Journal·2025Open Access
Path-Integral Molecular Dynamics with Actively-Trained and Universal Machine Learning Force Fields
SSRN Electronic Journal·2025Open Access
Tuning of mechanical properties of doped PbTe-based thermoelectric materials driven by intrinsic defects
Journal of Materials Chemistry A·2025· 2 cited
Accelerating the global search of adsorbate molecule positions using machine-learning interatomic potentials with active learning
Physical Chemistry Chemical Physics·2025· 4 cited
Accelerating structure prediction of molecular crystals using actively trained moment tensor potential
Physical Chemistry Chemical Physics·2025· 6 cited
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Frequent Co-authors

Bohayra Mortazavi(15), Xiaoying Zhuang(13), Evgeny V. Podryabinkin(12), Timon Rabczuk(9), Fazel Shojaei(6), Ivan S. Novikov(6), Fritz Körmann(6), Jörg Neugebauer(5), Evgenii Tsymbalov(4), Ju Li(4), Tatiana Kostiuchenko(3), Masoud Shahrokhi(3), I.I. Novoselov(3), Zhe Shi(3), Ming Dao(3), Subra Suresh(3), A. V. Yanilkin(3), Christoph Ortner(3), Jörg Behler(2), Gábor Cśanyi(2)