Drautz, Ralf

1. The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
   2022/05/13 by Ilyes Batatia, Batatia, Ilyes, Simon Batzner +15 · 80 citations
   Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #X-ray Diffraction in Crystallography
2. Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
   2021/03/01 by Lysogorskiy, Yury, van der Oord, Cas, Bochkarev, Anton +8 · 29 citations
   #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
3. Approximation of Atomic Interactions with Spherical Harmonics
   2019/11/08 by Geneviève Dusson, Dusson, Genevieve, Markus Bachmayr +12 · 24 citations
   Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Electron and X-Ray Spectroscopy Techniques #FOS: Mathematics #Machine Learning in Materials Science #Numerical Analysis (math.NA) #X-ray Diffraction in Crystallography
4. Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing
   2023/11/27 by Anton Bochkarev, Yury Lysogorskiy, Bochkarev, Anton +3 · 40 citations
   Chemical Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
5. Active learning strategies for atomic cluster expansion models
   2022/12/16 by Yury Lysogorskiy, Lysogorskiy, Yury, Anton Bochkarev +5 · 12 citations
   Chemistry · Materials Science · #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Inorganic Chemistry and Materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
6. Atomic cluster expansion for quantum-accurate large-scale simulations of carbon
   2022/10/17 by Minaam Qamar, Matous Mrovec, Qamar, Minaam +7 · 7 citations
   Earth and Planetary Sciences · Materials Science · #Diamond and Carbon-based Materials Research #FOS: Physical sciences #High-pressure geophysics and materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
7. Non-collinear Magnetic Atomic Cluster Expansion for Iron
   2023/05/24 by Matteo Rinaldi, Matous Mrovec, Rinaldi, Matteo +7 · 6 citations
   Energy · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Iron oxide chemistry and applications #Machine Learning in Materials Science #Magnetic properties of thin films #Materials Science (cond-mat.mtrl-sci)
8. Charge-constrained Atomic Cluster Expansion
   2024/11/06 by Matteo Rinaldi, Anton Bochkarev, Rinaldi, Matteo +5 · 1 voice · 5 citations
   Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Nanocluster Synthesis and Applications #Quantum Dots Synthesis And Properties #cond-mat.mtrl-sci
9. Graph atomic cluster expansion for foundational machine learning interatomic potentials
   2025/08/25 by Lysogorskiy, Yury, Bochkarev, Anton, Drautz, Ralf · 9 citations
   #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
10. Kinetic Monte Carlo simulations of vacancy diffusion in non-dilute Ni-X (X=Re,W,Ta) alloys
    2018/12/12 by Maximilian Grabowski, Jutta Rogal, Grabowski, Maximilian +3 · 1 citation
    Engineering · #High Temperature Alloys and Creep #Advanced Materials Characterization Techniques #High-Temperature Coating Behaviors
11. Development of an Atomic Cluster Expansion potential for iron and its oxides
    2024/07/18 by Baptiste Bienvenu, Mira Todorova, Bienvenu, Baptiste +11 · 2 citations
    Engineering · Chemical Engineering · Chemistry · #Advanced Materials Characterization Techniques #Catalysis and Oxidation Reactions #Radioactive element chemistry and processing
12. Influence of spin fluctuations on structural phase transitions of iron
    2021/10/28 by Wang, Ning, Hammerschmidt, Thomas, Hickel, Tilmann +2 · 1 citation
    #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Statistical Mechanics (cond-mat.stat-mech)
13. Atomic Cluster Expansion for a General-Purpose Interatomic Potential of Magnesium
    2023/05/05 by Eslam Ibrahim, Ibrahim, Eslam, Yury Lysogorskiy +5 · 1 citation
    Chemistry · Materials Science · Physics and Astronomy · #Inorganic Chemistry and Materials #Magnesium Alloys: Properties and Applications #Rare-earth and actinide compounds
14. Atomic cluster expansion and wave function representations
    2022/06/22 by Drautz, Ralf, Ortner, Christoph · 1 citation
    #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Other Condensed Matter (cond-mat.other)
15. AI-Driven Expansion and Application of the Alexandria Database
    2025/12/09 by Cavignac, Théo, Schmidt, Jonathan, De Breuck, Pierre-Paul +9 · 2 citations
    #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)