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    Calculated solvation and ionization energies for thousands of organic molecules relevant to battery design

    Calculated solvation and ionization energies for thousands of organic molecules relevant to battery design by Jan Weinreich, Konstantin Karandashev, Daniel Jose Arismendi Arrieta, Kersti Hermansson, O Anatole von Lilienfeld

    Published 2025-01-01
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    Integer linear programming for unsupervised training set selection in molecular machine learning

    Integer linear programming for unsupervised training set selection in molecular machine learning by Matthieu Haeberle, Puck van Gerwen, Ruben Laplaza, Ksenia R Briling, Jan Weinreich, Friedrich Eisenbrand, Clémence Corminboeuf

    Published 2025-01-01
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