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Theoretical and Computational Chemistry

Working Paper

Machine-Learning-Driven Exploration of Surface Reconstructions of Reduced Rutile TiO2

Yonghyuk Lee, Xiaobo Chen, Sabrina Gericke, Meng Li, Dmitri Zakharov, Ashley Head, Judith Yang, Anastassia Alexandrova

Version 1 posted 20 December 2024

0

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Theoretical and Computational Chemistry

Working Paper

27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction

Daniel Willimetz, Andreas Erlebach, Christopher J. Heard, Lukáš Grajciar

Version 1 posted 24 September 2024

131

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Theoretical and Computational Chemistry

Working Paper

Data-efficient modeling of catalytic reactions via enhanced sampling and on-the-fly learning of machine learning potentials

Simone Perego, Luigi Bonati

Version 2 posted 09 October 2024

1,217

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Theoretical and Computational Chemistry

Working Paper

Improved description of environment and vibronic effects with electrostatically embedded ML potentials

Kirill Zinovjev, Carles Curutchet

Version 2 posted 06 December 2024

176

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Catalysis

Working Paper

An Automated Pynta-based Curriculum for ML-Accelerated Calculation of Transition States

Trevor Price, Saurabh Sivakumar, Matthew S. Johnson, Judit Zádor, Ambarish Kulkarni

Version 1 posted 25 November 2024

120

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Organometallic Chemistry

Working Paper

Morphology of Lithium Halides in Tetrahydrofuran from Molecular Dynamics with Machine Learning Potentials

Marinella de Giovanetti, Sondre H. Hopen Eliasson, Sigbjørn Løland Bore, Odile Eisenstein, Michele Cascella

Version 2 posted 08 November 2024

244

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Theoretical and Computational Chemistry

Working Paper

Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations

Yaohuang Huang, Yi-Fan Hou, Pavlo O. Dral

Version 1 posted 19 November 2024

161

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Theoretical and Computational Chemistry

Review

Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials

Arif Ullah, Yuxinxin Chen, Pavlo O. Dral

Version 2 posted 16 October 2024

523

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Theoretical and Computational Chemistry

Working Paper

Modeling Chemical Processes in Explicit Solvents with Machine Learning Potentials

Hanwen Zhang, Veronika Juraskova, Fernanda Duarte

Version 2 posted 08 July 2024

1,555

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1

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Theoretical and Computational Chemistry

Working Paper

The interplay of solvation and polarization effects on ion pairing in nanoconfined electrolytes

Kara Fong, Barbara Sumic, Niamh O'Neill, Christoph Schran, Clare Grey, Angelos Michaelides

Version 1 posted 21 February 2024

822

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Refine Search

22 results in Machine learning potentials in Keywords: Machine learning potentials

Machine-Learning-Driven Exploration of Surface Reconstructions of Reduced Rutile TiO2

27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction

Data-efficient modeling of catalytic reactions via enhanced sampling and on-the-fly learning of machine learning potentials

Improved description of environment and vibronic effects with electrostatically embedded ML potentials

An Automated Pynta-based Curriculum for ML-Accelerated Calculation of Transition States

Morphology of Lithium Halides in Tetrahydrofuran from Molecular Dynamics with Machine Learning Potentials

Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations

Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials

Modeling Chemical Processes in Explicit Solvents with Machine Learning Potentials

The interplay of solvation and polarization effects on ion pairing in nanoconfined electrolytes

22 results in Keywords: Machine learning potentials