Gábor Csányi

Most-cited papers

1. Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water

   N. O'Neill, B. X. Shi, William J. Baldwin, William C. Witt +4 more

   2025Journal of Chemical Theory and Computation25 citations Open access

   Semantic Scholar

   Save

2. How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets.

   Domantas Kuryla, Fabian Berger, Gábor Csányi, A. Michaelides

   2025Journal of Chemical Physics23 citations Open access

   Semantic Scholar

   Save

3. Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023

   Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, Gregory Fonseca +22 more

   2025Chemical Science21 citations Open access

   Semantic Scholar

   Save

4. Machine learning in chemical reaction space

   Sina Stocker, Gábor Csányi, K. Reuter, J. Margraf

   2020Nature Communications21 citations Open access

   Semantic Scholar

   Save

5. Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023

   Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, Gregory Fonseca +22 more

   2025Chemical Science17 citations Open access

   Semantic Scholar

   Save

6. A general-purpose machine-learning force field for bulk and nanostructured phosphorus

   Volker L. Deringer, Miguel A. Caro, Gábor Csányi

   2020Nature Communications14 citations Open access

   Semantic Scholar

   Save

7. Bottom-up synthesis of molecular nanodiamond from nanographene

   Jiaxu Liang, Christopher P. Ender, N. C. Forero-Martinez, Ilyes Batatia +26 more

   2026Nature4 citations Open access

   Semantic Scholar

   Save

8. Integrating Charge Equilibration with Equivariant Machine-Learning Interatomic Potentials.

   Martin Vondr'ak, William J. Baldwin, Gábor Csányi, K. Reuter +1 more

   2026Journal of Chemical Theory and Computation4 citations Open access

   Semantic Scholar

   Save

9. Limitations of Cluster-Trained MLIPs for Liquid Density and Diffusivity

   V. Svahn, I. Magdău, S. Niblett, Gábor Csányi +2 more

   2026Journal of Chemical Theory and Computation3 citations Open access

   Semantic Scholar

   Save

10. Guest editorial: Special Topic on software for atomistic machine learning.

    Matthias Rupp, Emine Kucukbenli, Gábor Csányi

    2024Journal of Chemical Physics3 citations

    Semantic Scholar

    Save

11. Accelerated Reaction Exploration across Scales: A Hybrid Operando and Modeling Study of Oxidation Kinetics in Monolayer Tungsten Disulfide

    Jad Jaafar, Ye Fan, M. Kazemzadeh-Atoufi, Ryo Mizuta +10 more

    2026Journal of the American Chemical Society1 citations Open access

    Semantic Scholar

    Save

12. A strategic roadmap for an atomistic machine-learning ecosystem

    Jörg Behler, Michele Ceriotti, Cecilia Clementi, Gábor Csányi +46 more

    20261 citations

    Semantic Scholar

    Save

13. Machine Learning of First Principles Observables

    E. Gelžinytė, Gábor Csányi, Janine George, Hanna Türk +31 more

    0 citations

    Semantic Scholar

    Save