Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition
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DOI: 10.1021/acs.jcim.2c01013
Abstract: The prediction of a molecule's solvation Gibbs free (ΔGsolv) energy in a given solvent is an important task which has traditionally been carried out via quantum chemical continuum methods or force field-based molecular simulations. Machine… read more here.
Keywords: neural networks; explainable solvation; energy; prediction ... See more keywords