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6 results in Authors: Christian Kunkel

Theoretical and Computational Chemistry

Working Paper

Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities

Johannes T. Margraf, Christian Kunkel, Karsten Reuter

Version 2 posted 30 April 2019

1,183

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Theoretical and Computational Chemistry

Working Paper

Size-Extensive Molecular Machine Learning with Global Descriptors

Hyunwook Jung, Sina Stocker, Christian Kunkel, Harald Oberhofer, Byungchan Han, Karsten Reuter, Johannes T. Margraf

Version 1 posted 22 October 2019

841

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Citations

Theoretical and Computational Chemistry

Working Paper

Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening

Ke Chen, Christian Kunkel, Karsten Reuter, Johannes T. Margraf

Version 1 posted 24 November 2021

285

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Theoretical and Computational Chemistry

Working Paper

Physics-Inspired Machine Learning of Localized Intensive Properties

Ke Chen, Christian Kunkel, Bingqing Cheng, Karsten Reuter, Johannes T. Margraf

Version 1 posted 21 February 2023

461

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Theoretical and Computational Chemistry

Working Paper

Assessing Deep Generative Models in Chemical Composition Space

Hanna Türk, Elisabetta Landini, Christian Kunkel, Johannes T. Margraf, Karsten Reuter

Version 1 posted 06 July 2022

507

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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

620

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6 results in Christian Kunkel in Authors: Christian Kunkel

Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities

Size-Extensive Molecular Machine Learning with Global Descriptors

Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening

Physics-Inspired Machine Learning of Localized Intensive Properties

Assessing Deep Generative Models in Chemical Composition Space

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

6 results in Authors: Christian Kunkel