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PRISM: Prior Relational Information for Self-supervised Modeling to Enhance Solubility OOD Generalization
Solubility depends on intermolecular interactions between solutes and solvents, and is central to drug discovery, chemical and materials process engineering. Its prediction requires out-of-distribution (OOD) generalization to unseen solutes, solvents, and solvent mixtures, where supervised methods s
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