This dataset accompanies the article "Inverse Design of Pore Wall Chemistry To Control Solute Transport and Selectivity" (https://doi.org/10.1021/acscentsci.2c01011). The article demonstrates that a molecular simulation-coupled genetic algorithm optimization can design chemically patterned nanopores to enhance rejection of small, neutral solutes such as boric acid. This dataset contains data necessary for recreating the figures in the main text and supporting information. 

Refer to the Methods section of https://doi.org/10.1021/acscentsci.2c01011.

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