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kernel methods

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2 results in Keywords: kernel methods

Theoretical and Computational Chemistry

Explicit learning of derivatives with the KREG and pKREG models on the example of accurate representation of molecular potential energy surfaces

Yi-Fan Hou, Fuchun Ge, Pavlo O. Dral

Version 1 posted 20 October 2022

418

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1

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Physical Chemistry

Choosing the right molecular machine learning potential

Max Pinheiro Jr, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral, Mario Barbatti

Version 1 posted 16 August 2021

912

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