arXiv stat.ML
· Papers
An Additive MLP-GNN Framework for Characterizing Chemical and Structural Contributions to Aqueous Solubility
arXiv:2607.02212v1 Announce Type: new Abstract: Aqueous solubility is a key property in early-stage drug discovery, but most predictive models merge physicochemical descriptors and molecular graph information into a single representation, obscuring whether a prediction is driven by global chemistry, molecular structure