Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization

Max Müller, Alexander Hagg, Robin Strickstrock, Marco Hülsmann, Alexander Asteroth, Karl N. Kirschner, Dirk Reith. Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization. Journal of Chemical Information and Computer Sciences, 63(7):1872-1881, April 2023. [doi]

Authors

Max Müller

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Alexander Hagg

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Robin Strickstrock

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Marco Hülsmann

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Alexander Asteroth

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Karl N. Kirschner

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Dirk Reith

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