An additive MLP-GNN framework with pretraining on AqSolDB and fine-tuning on BigSolDB2 separates chemical and structural contributions to solubility while achieving competitive accuracy and enabling post-hoc interpretability analyses.
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An Additive MLP-GNN Framework for Characterizing Chemical and Structural Contributions to Aqueous Solubility
An additive MLP-GNN framework with pretraining on AqSolDB and fine-tuning on BigSolDB2 separates chemical and structural contributions to solubility while achieving competitive accuracy and enabling post-hoc interpretability analyses.