Gábor Csányi

Publication Activity (10 Years)

Years Active: 2007-2024
Publications (10 Years): 23

Top Topics

Active Learning

Spherical Harmonics

Molecular Dynamics

Top Venues

Mach. Learn. Sci. Technol.

J. Comput. Phys.

Publications

Nima Karimitari, William J. Baldwin, Evan W. Muller, Zachary J. L. Bare, W. Joshua Kennedy, Gábor Csányi, Christopher Sutton
Accurate Crystal Structure Prediction of New 2D Hybrid Organic Inorganic Perovskites. CoRR (2024)
Ilyes Batatia, Lars L. Schaaf, Gábor Csányi, Christoph Ortner, Felix A. Faber
Equivariant Matrix Function Neural Networks. ICLR (2024)
Rokas Elijosius, Fabian Zills, Ilyes Batatia, Sam Walton Norwood, Dávid Péter Kovács, Christian Holm, Gábor Csányi
Zero Shot Molecular Generation via Similarity Kernels. CoRR (2024)
Ivan Grega, Ilyes Batatia, Gábor Csányi, Sri Karlapati, Vikram S. Deshpande
Energy-conserving equivariant GNN for elasticity of lattice architected metamaterials. CoRR (2024)
Ivan Grega, Ilyes Batatia, Gábor Csányi, Sri Karlapati, Vikram S. Deshpande
Energy-conserving equivariant GNN for elasticity of lattice architected metamaterials. ICLR (2024)
Martina Crippa, Annalisa Cardellini, Matteo Cioni, Gábor Csányi, Giovanni M. Pavan
Machine learning of microscopic structure-dynamics relationships in complex molecular systems. Mach. Learn. Sci. Technol. 4 (4) (2023)
Ilyes Batatia, Lars L. Schaaf, Huajie Chen, Gábor Csányi, Christoph Ortner, Felix A. Faber
Equivariant Matrix Function Neural Networks. CoRR (2023)
Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm, Christoph Ortner, Gábor Csányi
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields. CoRR (2022)
Carsten G. Staacke, Simon Wengert, Christian Kunkel, Gábor Csányi, Karsten Reuter, Johannes T. Margraf
Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Mach. Learn. Sci. Technol. 3 (1) (2022)
James P. Darby, Dávid Péter Kovács, Ilyes Batatia, Miguel A. Caro, Gus L. W. Hart, Christoph Ortner, Gábor Csányi
Tensor-reduced atomic density representations. CoRR (2022)
Ilyes Batatia, Simon L. Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N. C. Simm, Ralf Drautz, Christoph Ortner, Boris Kozinsky, Gábor Csányi
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials. CoRR (2022)
Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm, Christoph Ortner, Gábor Csányi
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields. NeurIPS (2022)
Geneviève Dusson, Markus Bachmayr, Gábor Csányi, Ralf Drautz, Simon Etter, Cas van der Oord, Christoph Ortner
Atomic cluster expansion: Completeness, efficiency and stability. J. Comput. Phys. 454 (2022)
Aldo Glielmo, Claudio Zeni, Bingqing Cheng, Gábor Csányi, Alessandro Laio
Ranking the information content of distance measures. CoRR (2021)
Gregor N. C. Simm, Robert Pinsler, Gábor Csányi, José Miguel Hernández-Lobato
Symmetry-Aware Actor-Critic for 3D Molecular Design. ICLR (2021)
Alice E. A. Allen, Geneviève Dusson, Christoph Ortner, Gábor Csányi
Atomic permutationally invariant polynomials for fitting molecular force fields. Mach. Learn. Sci. Technol. 2 (2) (2021)
Mario G. Zauchner, Stefano Dal Forno, Gábor Csányi, Andrew P. Horsfield, Johannes Lischner
Predicting polarizabilities of silicon clusters using local chemical environments. Mach. Learn. Sci. Technol. 2 (4) (2021)
Cas van der Oord, Geneviève Dusson, Gábor Csányi, Christoph Ortner
Regularised atomic body-ordered permutation-invariant polynomials for the construction of interatomic potentials. Mach. Learn. Sci. Technol. 1 (1) (2020)
Ganesh Sivaraman, Leighanne Gallington, Anand Narayanan Krishnamoorthy, Marius Stan, Gábor Csányi, Álvaro Vázquez-Mayagoitia, Chris J. Benmore
An Experimentally Driven Automated Machine Learned lnter-Atomic Potential for a Refractory Oxide. CoRR (2020)
Gregor N. C. Simm, Robert Pinsler, Gábor Csányi, José Miguel Hernández-Lobato
Symmetry-Aware Actor-Critic for 3D Molecular Design. CoRR (2020)
Markus Bachmayr, Gábor Csányi, Geneviève Dusson, Simon Etter, Cas van der Oord, Christoph Ortner
Approximation of Potential Energy Surfaces with Spherical Harmonics. CoRR (2019)
Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur, Christian Holm, Marius Stan, Gábor Csányi, Chris J. Benmore, Álvaro Vázquez-Mayagoitia
Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide. CoRR (2019)
Nikolas S. Burkoff, Robert J. N. Baldock, Csilla Várnai, David L. Wild, Gábor Csányi
Exploiting molecular dynamics in Nested Sampling simulations of small peptides. Comput. Phys. Commun. 201 (2016)
Letif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi, Noam Bernstein
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. J. Comput. Chem. 36 (9) (2015)
Brendon J. Brewer, Lívia B. Pártay, Gábor Csányi
Diffusive nested sampling. Stat. Comput. 21 (4) (2011)
Olga Obrezanova, Gábor Csányi, Joelle M. R. Gola, Matthew D. Segall
Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties. J. Chem. Inf. Model. 47 (5) (2007)