Gábor Csányi

According to our database, Gábor Csányi authored at least 23 papers between 2007 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Accurate Crystal Structure Prediction of New 2D Hybrid Organic Inorganic Perovskites.

Nima Karimitari, William J. Baldwin, Evan W. Muller, Zachary J. L. Bare, W. Joshua Kennedy, Gábor Csányi, Christopher Sutton

CoRR, 2024

Zero Shot Molecular Generation via Similarity Kernels.

Rokas Elijosius, Fabian Zills, Ilyes Batatia, Sam Walton Norwood, Dávid Péter Kovács, Christian Holm, Gábor Csányi

CoRR, 2024

Energy-conserving equivariant GNN for elasticity of lattice architected metamaterials.

Ivan Grega, Ilyes Batatia, Gábor Csányi, Sri Karlapati, Vikram S. Deshpande

Proceedings of the Twelfth International Conference on Learning Representations, 2024

Equivariant Matrix Function Neural Networks.

Ilyes Batatia, Lars L. Schaaf, Gábor Csányi, Christoph Ortner, Felix A. Faber

Proceedings of the Twelfth International Conference on Learning Representations, 2024

2023

Machine learning of microscopic structure-dynamics relationships in complex molecular systems.

Martina Crippa, Annalisa Cardellini, Matteo Cioni, Gábor Csányi, Giovanni M. Pavan

Mach. Learn. Sci. Technol., December, 2023

Equivariant Matrix Function Neural Networks.

Ilyes Batatia, Lars L. Schaaf, Huajie Chen, Gábor Csányi, Christoph Ortner, Felix A. Faber

CoRR, 2023

2022

Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model.

Carsten G. Staacke, Simon Wengert, Christian Kunkel, Gábor Csányi, Karsten Reuter, Johannes T. Margraf

Mach. Learn. Sci. Technol., 2022

Atomic cluster expansion: Completeness, efficiency and stability.

Geneviève Dusson, Markus Bachmayr, Gábor Csányi, Ralf Drautz, Simon Etter, Cas van der Oord, Christoph Ortner

J. Comput. Phys., 2022

Tensor-reduced atomic density representations.

James P. Darby, Dávid Péter Kovács, Ilyes Batatia, Miguel A. Caro, Gus L. W. Hart, Christoph Ortner, Gábor Csányi

CoRR, 2022

The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.

Ilyes Batatia, Simon L. Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N. C. Simm, Ralf Drautz, Christoph Ortner, Boris Kozinsky, Gábor Csányi

CoRR, 2022

MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields.

Ilyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm, Christoph Ortner, Gábor Csányi

Proceedings of the Advances in Neural Information Processing Systems 35: Annual Conference on Neural Information Processing Systems 2022, 2022

2021

Predicting polarizabilities of silicon clusters using local chemical environments.

Mario G. Zauchner, Stefano Dal Forno, Gábor Csányi, Andrew P. Horsfield, Johannes Lischner

Mach. Learn. Sci. Technol., 2021

Atomic permutationally invariant polynomials for fitting molecular force fields.

Alice E. A. Allen, Geneviève Dusson, Christoph Ortner, Gábor Csányi

Mach. Learn. Sci. Technol., 2021

Ranking the information content of distance measures.

Aldo Glielmo, Claudio Zeni, Bingqing Cheng, Gábor Csányi, Alessandro Laio

CoRR, 2021

Symmetry-Aware Actor-Critic for 3D Molecular Design.

Gregor N. C. Simm, Robert Pinsler, Gábor Csányi, José Miguel Hernández-Lobato

Proceedings of the 9th International Conference on Learning Representations, 2021

2020

Regularised atomic body-ordered permutation-invariant polynomials for the construction of interatomic potentials.

Cas van der Oord, Geneviève Dusson, Gábor Csányi, Christoph Ortner

Mach. Learn. Sci. Technol., 2020

An Experimentally Driven Automated Machine Learned lnter-Atomic Potential for a Refractory Oxide.

Ganesh Sivaraman, Leighanne Gallington, Anand Narayanan Krishnamoorthy, Marius Stan, Gábor Csányi, Álvaro Vázquez-Mayagoitia, Chris J. Benmore

CoRR, 2020

2019

Approximation of Potential Energy Surfaces with Spherical Harmonics.

Markus Bachmayr, Gábor Csányi, Geneviève Dusson, Simon Etter, Cas van der Oord, Christoph Ortner

CoRR, 2019

Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium dioxide.

Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur, Christian Holm, Marius Stan, Gábor Csányi, Chris J. Benmore, Álvaro Vázquez-Mayagoitia

CoRR, 2019

2016

Exploiting molecular dynamics in Nested Sampling simulations of small peptides.

Nikolas S. Burkoff, Robert J. N. Baldock, Csilla Várnai, David L. Wild, Gábor Csányi

Comput. Phys. Commun., 2016

2015

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.

Letif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi, Noam Bernstein

J. Comput. Chem., 2015

2011

Diffusive nested sampling.

Brendon J. Brewer, Lívia B. Pártay, Gábor Csányi

Stat. Comput., 2011

2007

Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties.

Olga Obrezanova, Gábor Csányi, Joelle M. R. Gola, Matthew D. Segall

J. Chem. Inf. Model., 2007