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News/An Additive MLP-GNN Framework for Characterizing Chemical and Structural Contributions to Aqueous Solubility
arxiv
PublishedJuly 3, 2026 at 4:00 AM
—neutral

An Additive MLP-GNN Framework for Characterizing Chemical and Structural Contributions to Aqueous Solubility

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arxiv.orgfull article ↗
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Publisher summary· verbatim

arXiv:2607.02212v1 Announce Type: cross 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 chemistr

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Mentioned models
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    multilayer perceptron
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    graph neural network
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#machine-learning#drug-discovery#deep-learning

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