Md. Rahul Reza Roktim

What survives? Semantic eligibility, distribution shift and metric interpretation in external validation of ADMET predictors

Machine-learning models for absorption, distribution, metabolism, excretion and toxicity (ADMET) are usually reported on benchmark splits drawn from the same curated collections used to train them. External validation is rarer, and when it is attempted, the assumption that a public dataset carrying a matching endpoint...