arxivcs.LGq-bio.QM2026-07-12
Scaffold splits hide structural-frontier failures in ADMET models
Jiacheng Zheng, Chang Guo, Zixuan Wang, Xinyu Liu
Molecular property models are commonly evaluated by holding out Bemis--Murcko scaffolds, yet a scaffold identifier is only one notion of chemical unfamiliarity. We introduce a label-free structural-frontier split that reserves the sparsest and most physicochemically remote scaffo…