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doi: 10.1016/j.isci.2026.115438 [DOI] [PMC free article] [PubMed] [Google Scholar] 103.Efimova I, Catanzaro E, Van der Meeren L, et al

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DOI: 10.26434/chemrxiv-2025-t8s9z-v2 In this work, we investigate various strategies for combining pretrained molecular representations, macroscopic p K a calculations, and different model architectures, with the goal of identifying a practical and generally applicable method for predicting the aqueous solubility of drug-like organic molecules