Author

Jung Sun Yoo

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Preprint Jul 2026

ChemHyperMag: Physics-informed magnetic hypergraph learning improves molecular ADMET prediction

This work proposes ChemHyperMag, a functional group hypergraph that builds a functional group hypergraph from rings, BRICS fragments, Bemis-Murcko scaffolds, and bonds, and defines a potential driven nonreversible flow guided by electronegativity and Gasteiger partial charges.

Hexiao Ding, Hongzhao Chen, Jing Lan et al. · 0 citations