"Determining Lennard-Jones Parameters Using Multiscale Target Data through ..."

Max Müller et al. (2023)

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DOI: 10.1021/ACS.JCIM.2C01231

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type: Journal Article

metadata version: 2024-02-05

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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. J. Chem. Inf. Model. 63(7): 1872-1881 (2023)

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