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RUB, MarquardDr. Yury Lysogorskiy
Ruhr-Universität Bochum
ICFW 02-719
Universitätsstr. 150
44801 Bochum
Tel.: +49 234 32 29300
E-Mail: yury.lysogorskiy@icams.rub.de
Competences
data-driven methods (machine learning
high-throughput calculations and data management
density functional theory
atomistic modeling and simulations
- M. Rinaldi, A. Bochkarev, Y. Lysogorskiy, R. Drautz
Charge-constrained atomic cluster expansion. Physical Review Materials, 9, 033802, (2025) - B. Bienvenu, M. Todorova, J. Neugebauer, D. Raabe, et al.
Development of an atomic cluster expansion potential for iron and its oxides. npj Computational Materials, 11, 81, (2025) - S. Menon, Y. Lysogorskiy, A. Knoll, N. Leimeroth, et al.
From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows. npj Computational Materials, 10, 261, (2024) - E. Ibrahim, Y. Lysogorskiy, R. Drautz
Efficient parametrization of transferable atomic cluster expansion for water. Journal of Chemical Theory and Computation, 20, 11049−11057, (2024) - W. Luo, C. Gasper, S. Zhang, PL. Sun, et al.
Non-basal plasticity in the μ-phase at room temperature. Acta Materialia, 277, 120202, (2024) - A. Bochkarev, Y. Lysogorskiy, R. Drautz
Graph atomic cluster expansion for semilocal interactions beyond equivariant message passing. Physical Review X, 14, 021036, (2024) - M. Rinaldi, M. Mrovec, A. Bochkarev, Y. Lysogorskiy, R. Drautz
Non-collinear magnetic atomic cluster expansion for iron. npj Computational Materials, 10, 12, (2024) - E. Ibrahim, Y. Lysogorskiy, M. Mrovec, R. Drautz
Atomic cluster expansion for a general-purpose interatomic potential of magnesium. Physical Review Materials, 7, 113801, (2023) - M. Qamar, M. Mrovec, Y. Lysogorskiy, A. Bochkarev, R. Drautz
Atomic cluster expansion for quantum-accurate large-scale simulations of carbon. Journal of Chemical Theory and Computation, 19, 5151–5167, (2023) - Y. Liang, M. Mrovec, Y. Lysogorskiy, R. Drautz
Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps. Journal of Materials Research, 01, 11, (2023) - Y. Lysogorskiy, A. Bochkarev, M. Mrovec, R. Drautz
Active learning strategies for atomic cluster expansion models. Physical Review Materials, 7, 043801, (2023) - A. Bochkarev, Y. Lysogorskiy, C. Ortner, G. Csányi, R. Drautz
Multilayer atomic cluster expansion for semilocal interactions. Physical Review Research, 4, L042019, (2022) - B. Xiao, Y. Lysogorskiy, A. Savan, H. Bögershausen, et al.
Correlations of composition, structure, and hardness in the high-entropy alloy system Nb–Mo–Ta–W. High Entropy Alloys and Materials, 1, 1-22, (2022) - A. Bochkarev, Y. Lysogorskiy, S. Menon, M. Qamar, et al.
Efficient parametrization of the atomic cluster expansion. Physical Review Materials, 6, 013804, (2022) - S. Menon, Y. Lysogorskiy, J. Rogal, R. Drautz
Automated free-energy calculation from atomistic simulations. Physical Review Materials, 5, 103801, (2021) - A. Ferrari, Y. Lysogorskiy, R. Drautz
Design of refractory compositionally complex alloys with optimal mechanical properties. Physical Review Materials, 5, 063606, (2021) - Y. Lysogorskiy, C. van der Oord, A. Bochkarev, S. Menon, et al.
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Computational Materials, 7, 97, (2021) - S. Starikov, D. Smirnova, T. Pradhan, Y. Lysogorskiy, et al.
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: development and comprehensive comparison with existing interatomic models. Physical Review Materials, 5, 063607, (2021) - P. Maffettone, L. Banko, P. Cui, Y. Lysogorskiy, et al.
Crystallography companion agent for high-throughput materials discovery. Nature Computational Science, 1, 290-297, (2021) - S. Starikov, I. Gordeev, Y. Lysogorskiy, L. Kolotova, S. Makarov
Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems. Computational Materials Science, 184, 109891, (2020) - L. Banko, Y. Lysogorskiy, D. Grochla, D. Naujoks, et al.
Predicting structure zone diagrams for thin film synthesis by generative machine learning. Communications Materials, 1, 15, (2020) - A. Ferrari, M. Schröder, Y. Lysogorskiy, J. Rogal, et al.
Phase transitions in titanium with an analytic bond-order potential. Modelling and Simulation in Materials Science and Engineering, 27, 085008, (2019) - C. Sutton, L. M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, et al.
Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials, 5, 111, (2019) - J. Janssen, S. Surendralal, Y. Lysogorskiy, M. Todorova, et al.
Pyiron: an integrated development environment for computational materials science. Computational Materials Science, 163, 24-36, (2019) - A. Ferrari, P. Kadletz, T. Chakraborty, K.-Y. Liao, et al.
Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys. Shape Memory and Superelasticity, 5, 6-15, (2019) - T. Hammerschmidt, B. Seiser, M. Ford, A. Ladines, et al.
BOPfox program for tight-binding and analytic bond-order potential calculations. Computer Physics Communications, 235, 221-233, (2019) - Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, J. Neugebauer, R. Drautz
Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering, 27, 025007, (2019) - A. G. Kiiamov, Y. Lysogorskiy, F. G. Vagizov, L. R. Tagirov, et al.
Vibrational properties and magnetic specific heat of the covalent chain antiferromagnet RbFeSe2. Physical Review B, 98, 214411, (2018) - I. Piyanzina, T. Kopp, Y. Lysogorskiy, D. Tayurskii, V. Eyert
Electronic properties of LaAlO3/SrTiO3 n-type interfaces: A GGA+U study. Journal of Physics: Condensed Matter, 29, 095501, (2017) - A. Kiiamov, Y. Lysogorskiy, F. Vagizov, L. Tagirov, et al.
Mössbauer spectroscopy evidence of intrinsic non‐stoichiometry in iron telluride single crystals. Annalen der Physik, 529, 1600241, (2016) - Y. Lysogorskiy, S. Krivenko, I. Mukhamedshin, O. Nedopekin, D. Tayurskii
Origin of electron disproportionation in metallic sodium cobaltates. Physical Review B, 94, 205138, (2016) - Y. Lysogorskiy, R. Aminova, D. Tayurskii
Initial steps in reactions of aquathermolysis of cyclohexyl phenyl sulfide by means of ab initio calculations. Computational and Theoretical Chemistry, 1078, 138-145, (2016) - I. Piyanzina, Y. Lysogorskiy, I. Varlamova, A. Kiiamov, et al.
Analysis of Electronic and Structural Properties of Surfaces and Interfaces Based on LaAlO3 and SrTiO3. Journal of Low Temperature Physics, 29, 095501, (2016) - N. Beysengolov, D. Rees, Y. Lysogorskiy, N. Galiullin, et al.
Structural Transitions in a Quasi-1D Wigner Solid on Liquid Helium. Journal of Low Temperature Physics, 182, 28, (2015) - Y. Lysogorskiy, R. Eremina, T. Gavrilova, O. Nedopekin, D. Tayurskii
Vibrational and magnetic properties of crystalline CuTe2O5. JETP Letters, 100, 652, (2015) - P. Esquinazi, T. Heikkila, Y. Lysogorskiy, D. Tayurskii, G. Volovik
On the superconductivity of graphite interfaces. JETP Letters, 100, 336, (2014) - Y. Lysogorskiy, D. Tayurskii
Density functional theory simulation of liquid helium-4 in aerogel. JETP Letters, 98, 209, (2013)
- 18.03.2024
Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz
Transferable interatomic potential of water with the atomic cluster expansion
DPG Frühjahrstagung 2024, Berlin, Germany - 30.03.2023
Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz
Atomic cluster expansion: training a transferable water interatomic potential from the local atomic environments of ice
DPG Frühjahrstagung 2023, Dresden, Germany - 28.10.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Atomic cluster expansion for quantum-accurate simulations for carbon
5th Young Material Researchers day, Ruhr-Universität Bochum, Germany - 07.09.2022
Yanyan Liang, Matous Mrovec, Yury Lysogorskiy, Ralf Drautz
Atomic cluster expansion for the Ag-Pd system
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany - 07.09.2022
Eslam Ibrahim, Yury Lysogorskiy, Matous Mrovec, Ralf Drautz
Atomic cluster expansion: a universal machine learning potential for magnesium
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany - 06.09.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Transferable atomic cluster expansion potential for carbon
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany - 29.08.2022
Yury Lysogorskiy, Anton Bochkarev, Matteo Rinaldi, Minaam Qamar, et al.
Atomic cluster expansion for materials modeling invited
Materials Chain International Conference on Future Energy Materials and Systems 2022, Ruhr-Universität Bochum, Germany - 24.08.2022
Yury Lysogorskiy, Anton Bochkarev, Matous Mrovec, Ralf Drautz
Active learning strategies for atomic cluster expansion (ACE) models
Psi-k 2022, Lausanne, Switzerland - 02.06.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Modelling nano-scale carbon materials with quantum accuracy
SurMat Retreat, Akademie Biggesee, Attendorn, Germany - 23.03.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Parametrization of atomic cluster expansion potential for carbon
International ACE Seminar, online event - 15.09.2021
Anton Bochkarev, Antoine Kraych, Yury Lysogorskiy, Matous Mrovec, Ralf Drautz
Automated parameterization of the atomic cluster expansion
EUROMAT 2021, Graz, Austria, online event - 13.09.2021
Antoine Kraych, Anton Bochkarev, Yury Lysogorskiy, Matous Mrovec, Ralf Drautz
Investigation of tungsten plasticity using atomic cluster expansion
EUROMAT 2021, Graz, Austria, online event - 08.06.2021
Thomas Hammerschmidt, Alvin Ladines, Aparna Subramanyam, Jan Jenke, et al.
Machine learning structural and functional properties of transparent conducting oxides
ICAMS Advanced Discussions, Bochum, Germany - 06.08.2020
Yury Lysogorskiy
The platform for the interatomic potentials validation
NIST Atomistic Simulations for Industrial Needs Workshop, Gaithersburg, USA - 10.06.2020
Yury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Data management for interatomic potentials validation and development
Open Databases Integration for Materials Design, online event - 31.01.2020
Thomas Hammerschmidt, Aparna Subramanyam, Jan Jenke, Arthur Bialon, et al.
Predicting structural stability with data mining and machine learning
Superalloy Data Science, Ruhr-Universität Bochum, Germany - 15.01.2020
Yury Lysogorskiy
Data-driven approach: current research activities and methods invited
Westfälische Wilhelms-Universität Münster, Münster, Germany - 12.12.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Data management for atomistic simulations: design and case studies invited
Materials Research Meeting 2019, Yokohama, Japan - 09.12.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Data management for atomistic simulations: design and case studies invited
Materials Integration International Workshop, National Institute for Materials Science, Tsukuba, Japan - 31.10.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven approach for the validation of interatomic potentials invited
Department of Aerospace Engineering Mechanics, University of Minnesota, Minneapolis, USA - 28.10.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven approach for the validation of interatomic potentials invited
Thermodynamics and Kinetics Group, NIST, Gaithersburg, USA - 20.09.2019
Yury Lysogorskiy
Applied machine learning in materials science: overview and case studies invited
Advanced Functional Materials Laboratory, Linköping University, Sweden - 16.09.2019
Yury Lysogorskiy, Alberto Ferrari, Ralf Drautz
Data-guided approach for multi-principal element alloys discovery
Theory of Complex Disorder in Materials, Linkoping, Sweden - 09.09.2019
Tilmann Hickel, Jan Janßen, Halil Sözen, Fritz Körmann, et al.
Ab initio simulation of finite temperature phase stabilities: concepts and application invited
HetSys Launch Event, Warwick, UK - 21.05.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven approach for the validation of interatomic potentials
ICAMS Advanced Discussions, Bochum, Germany - 04.04.2019
Tilmann Hickel, Jan Janßen, Halil Sözen, Fritz Körmann, et al.
High-throughput optimization of finite temperature phase stabilities: concepts and application invited
DPG Frühjahrstagung der Sektion Kondensierte Materie, Regensburg, Germany - 03.04.2019
Alberto Ferrari, Malte Schröder, Yury Lysogorskiy, Jutta Rogal, et al.
Parametrization of a bond-order potential for Ti
DPG Spring Meeting, Regensburg, Germany - 01.04.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Validation and transferability of interatomic potentials
DPG Spring Meeting, Regensburg, Germany - 25.03.2019
Yury Lysogorskiy, Alberto Ferrari, Ralf Drautz
Data-driven methods for multi-principal element alloys discovery
General Meeting of DFG Priority Programme Compositionally Complex Alloys – High Entropy Alloys, KIT, Karlsruhe, Germany - 01.03.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data management and high-throughput workflows for atomistic simulations
Multiscale Materials Simulation and Materials Integration, Bochum, Germany - 12.11.2018
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven methods in materials modeling
2nd Materials Chain International Conference 2018, Bochum, Germany - 26.09.2018
Yury Lysogorskiy
Locally approximated electronic structure based descriptors for predicting materials properties invited
A hands-on course on tools for novel-materials discovery, Lausanne, Switzerland - 18.09.2018
Ning Wang, Yury Lysogorskiy, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
Using Hamiltonian Monte Carlo and machine learning to speed up sampling: Application to classical spin systems
Autumn School on Correlated Electrons DMFT: From Infinite Dimensions to Real Materials, Jülich, Germany - 11.07.2018
Thomas Hammerschmidt, Bernhard Seiser, Arthur Bialon, Jörg Koßmann, et al.
Prediction of structural stability with structure maps invited
David Pettifor Scientific Symposium, Oxford, UK - 04.07.2018
Thomas Hammerschmidt, Miroslav Čák, Jan Jenke, Alvin Ladines, et al.
Parameterisation and transferability of analytic bond-order potentials invited
Modern Approaches to Coupling Scales In Materials Simulations Workshop, Lenggries, Germany - 27.06.2018
Thomas Hammerschmidt, Miroslav Čák, Jan Jenke, Alvin Ladines, et al.
Atomistic modelling of the structure and functional properties of technological materials
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany - 25.06.2018
Jan Jenke, Aparna Subramanyam, Yury Lysogorskiy, Ning Wang, et al.
Construction of structure and chemistry descriptors for machine-learning material properties
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany - 25.06.2018
Yury Lysogorskiy, Ralf Drautz
Data-driven assessment of the transferability of effective interatomic potentials
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany - 06.06.2018
Yury Lysogorskiy
Combining high-throughput calculations and data-driven approach for models evaluation
RUB-MISIS Workshop, Moscow, Russia - 15.03.2018
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven assessment of the transferability of effective interatomic potentials
DPG Spring Meeting, Berlin, Germany - 04.09.2017
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Materials data infrastructure for potential validation and data analysis
CM-ICAMS Workshop, Ebernburg, Germany - 21.03.2017
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Comparing interatomic potentials for Si and Mo
DPG Spring Meeting, Dresden, Germany
Professional Experience
Since 2018Research Group Leader, ICAMS, Ruhr University Bochum,Germany
2017 – 2018
Postdoctoral Research Assistant, ICAMS, Ruhr-Universität Bochum, Germany
2014 - 2016
Postdoctoral Research Assistant, Institute of Physics, Kazan Federal University, Russia
Education
2013. PhD, Physics, Kazan Federal University
2011. M.Sc., Physics, Kazan Federal University
2011. M.Eng, Materials Engineering, ISMANS
2009. B.Sc., Physics, Kazan Federal University