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EnSol: an environment-aware graph neural network for molecular solubility prediction

arXiv · AI, language, vision and robotics · article · Sep 17, 2026 · UTC

Molecular solubility directly affects key aspects of molecular development such as reaction feasibility, formulation performance, separation efficiency, and solvent selection. However, experimental measurement across solutes, solvents, and temperatures remains costly and sparsely sampled. Existing computational models often rely on fixed-solvent assumptions, deterministic formulations, or simplified representations of solute-solvent interactions, limiting their ability to capture complex molecular interactions, continuous temperature effects, and experimental uncertainty. Here, we introduce En

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