EnSol: an environment-aware graph neural network for molecular solubility prediction
EnSol is introduced, an environment-aware probabilistic framework for molecular solubility prediction that represents the solute and solvent as molecular graphs and learns separate representations for each before bringing them together through cross-attention to capture solute-solvent interactions.
Thao Nguyen, Saman Shafaei, Zheng-Yi Zhang et al.
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