Abstract:Non-bonding intermolecular interactions largely dominate
the selective
dissolution of trace species into physical solvents and, therefore,
are fundamentally important to solvent development for the capture
of environment-undesired compounds or purification of chemicals. However,
acquirement of the interaction energy requires costly quantum chemical
computation and still encounters a practical challenge to build a
chemically interpretable machine learning (ML) prediction model using
documented molecular descrip… Show more
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