Anton Bochkarev

Materials Science · Physical Sciences

13h-index783citations28works12.82yr avg
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Research Topics

Machine Learning in Materials Science(19), Advanced Chemical Physics Studies(7), X-ray Diffraction in Crystallography(6), Electronic and Structural Properties of Oxides(5), Metal and Thin Film Mechanics(3)

Publications28 total

Graph atomic cluster expansion for foundational machine learning interatomic potentials
npj Computational Materials·2026Open Access
AI-Driven Expansion and Application of the Alexandria Database
arXiv (Cornell University)·2025Open Access
Atomic cluster expansion for the aluminum-magnesium-hydrogen system
Physical Review Materials·2025· 1 cited
Efficient local atomic cluster expansion for <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>BaTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> close to equilibrium
Physical Review Materials·2025
Charge-constrained atomic cluster expansion
Physical Review Materials·2025· 13 cited
Charge-constrained Atomic Cluster Expansion
arXiv (Cornell University)·2024· 1 citedOpen Access
Graph Atomic Cluster Expansion for Semilocal Interactions beyond Equivariant Message Passing
Physical Review X·2024· 52 citedOpen Access
Non-collinear magnetic atomic cluster expansion for iron
npj Computational Materials·2024· 35 citedOpen Access
Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing
arXiv (Cornell University)·2023· 2 citedOpen Access
Atomic Cluster Expansion for Quantum-Accurate Large-Scale Simulations of Carbon
Journal of Chemical Theory and Computation·2023· 80 cited
Non-collinear Magnetic Atomic Cluster Expansion for Iron
arXiv (Cornell University)·2023Open Access
Active learning strategies for atomic cluster expansion models
Physical Review Materials·2023· 69 cited
Active learning strategies for atomic cluster expansion models
arXiv (Cornell University)·2022· 1 citedOpen Access
Multilayer atomic cluster expansion for semilocal interactions
Physical Review Research·2022· 27 citedOpen Access
Atomic cluster expansion for quantum-accurate large-scale simulations of carbon
arXiv (Cornell University)·2022· 2 citedOpen Access
Multilayer atomic cluster expansion for semi-local interactions
arXiv (Cornell University)·2022Open Access
Efficient parametrization of the atomic cluster expansion
Physical Review Materials·2022· 100 cited
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
npj Computational Materials·2021· 226 citedOpen Access
Performant implementation of the atomic cluster expansion
2021· 1 citedOpen Access
Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
arXiv (Cornell University)·2021· 11 citedOpen Access
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Frequent Co-authors

Yury Lysogorskiy(20), Ralf Drautz(20), Matous Mrovec(12), Matteo Rinaldi(5), Christoph Ortner(5), Maxim N. Popov(5), Sarath Menon(4), Gábor Cśanyi(4), Minaam Qamar(4), Peter Puschnig(4), Jürgen Spitaler(4), Cas van der Oord(3), Thomas Hammerschmidt(3), Natalio Mingo(3), Aidan P. Thompson(2), Vsevolod I. Razumovskiy(2), Ambroise van Roekeghem(2), Matteo Rinaldi(2), Marlene Mühlbacher(1), Francisca Méndez Martín(1)