Beyond Scaffold Splits: Structural-Frontier Evaluation Reveals Hidden Failures in ADMET Models

Name: Beyond Scaffold Splits: Structural-Frontier Evaluation Reveals Hidden Failures in ADMET Models
Uploaded: 2026-10-08T04:44:53.639053+00:00
Duration: 679 s
Description: Researchers tested molecular property models using a 'structural-frontier' split, which reserves chemically remote and sparse scaffold groups instead of traditional Bemis–Murcko scaffolds. This frontier significantly inflated primary error by 87% compared to matched controls, showing that standard scaffold splits miss critical failure modes in ADMET model generalization.

Researchers tested molecular property models using a 'structural-frontier' split, which reserves chemically remote and sparse scaffold groups instead of traditional Bemis–Murcko scaffolds. This frontier significantly inflated primary error by 87% compared to matched controls, showing that standard scaffold splits miss critical failure modes in ADMET model generalization.

Open the full episode