Article

PyrMol: A Knowledge-Structured Pyramid Graph Framework for Generalizable Molecular Property Prediction

2025-11-10

Abstract excerpt

Expert pharmaceutical chemists interpret molecular structures through a sophisticated cognitive hierarchy, transitioning from local functional moieties to spatial pharmacophores and, ultimately, to macroscopic pharmacological and physicochemical profiles. However, conventional Graph Neural Networks frequently overlook this high-level chemical intuition by treating molecules as single-scale atomic topology. To brid...

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Literature Corpus work: 1fc5b738-3fa7-5827-ae0f-dab7525626d2
DOI: 10.1101/2025.11.09.686426

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