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7 results in Authors: Gábor Csányi

Theoretical and Computational Chemistry

Working Paper

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Daniel Cole, Letif Mones, Gábor Csányi

Version 2 posted 03 September 2019

1,202

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Theoretical and Computational Chemistry

Working Paper

On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials

Carsten G. Staacke, Hendrik H. Heenen, Christoph Scheurer, Gábor Csányi, Karsten Reuter, Johannes T. Margraf

Version 1 posted 26 July 2021

643

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Theoretical and Computational Chemistry

Working Paper

Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration

Sina Stocker, Hyunwook Jung, Gábor Csányi, C. Franklin Goldsmith, Karsten Reuter, Johannes T. Margraf

Version 1 posted 30 May 2023

647

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Theoretical and Computational Chemistry

Working Paper

Kernel Charge Equilibration: Efficient and Accurate Prediction of Molecular Dipole Moments with a Machine-Learning Enhanced Electron Density Model

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

Version 1 posted 25 November 2021

597

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Force Field for Molecular Liquids: EC/EMC Binary Solvent

Ioan-Bogdan Magdău, Daniel J Arismendi-Arrieta, Holly E Smith, Clare P Grey, Kersti Hermansson, Gábor Csányi

Version 2 posted 23 June 2023

1,319

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Citations

Theoretical and Computational Chemistry

Working Paper

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

Elena Gelžinytė, Mario Öeren, Matthew D. Segall, Gábor Csányi

Version 2 posted 13 December 2023

422

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Theoretical and Computational Chemistry

Working Paper

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

Version 4 posted 12 October 2021

1,732

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7 results in Gábor Csányi in Authors: Gábor Csányi

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials

Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration

Kernel Charge Equilibration: Efficient and Accurate Prediction of Molecular Dipole Moments with a Machine-Learning Enhanced Electron Density Model

Machine Learning Force Field for Molecular Liquids: EC/EMC Binary Solvent

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

7 results in Authors: Gábor Csányi