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Hydration free energies from kernel-based machine learning: Compound-database bias

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Rauer,  Clemens
Dept. Kremer: Polymer Theory, MPI for Polymer Research, Max Planck Society;

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Bereau,  Tristan
Dept. Kremer: Polymer Theory, MPI for Polymer Research, Max Planck Society;
Van 'T Hoff Institute for Molecular Sciences and Informatics Institute, University of Amsterdam, Amsterdam, Netherlands;
Emmy Noether Group Bereau: Biomolecular Simulations, MPI for Polymer Research, Max Planck Society;

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Rauer, C., & Bereau, T. (2020). Hydration free energies from kernel-based machine learning: Compound-database bias. The Journal of Chemical Physics, 153(1): 014101. doi:10.1063/5.0012230.


Cite as: http://hdl.handle.net/21.11116/0000-0006-B6DB-6
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