From the 2 of 3 linked papers with an AI index.
3 papers
HEDGEHOG: Hierarchical Evaluation of Drug Generators Through Rigorous Filtration
Daria A. Ryabchenko, Pavel Gurevich, Shamil Kadyrov +5
The paper introduces HEDGEHOG, a six‑stage filtration benchmark that mimics industrial hit‑identification workflows to rigorously evaluate generative molecular models for drug disc…
Accounting for Preferential Sampling Using a Constructed Covariate
Andreia Monteiro, Isabel Natário, Ivone Figueiredo +1
The paper proposes using a constructed covariate based on average nearest‑neighbour distances to adjust for preferential sampling in geostatistical models, showing through simulati…
A Quiet Failure in Calibrated Virtual Screening: Marginal Conformal Prediction Under-Covers the Minority Class, and a Class-Conditional Fix Recovers It
Muhammadjon Tursunbadalov, Mustafojon Tursunbadalov
Conformal prediction is being adopted in drug discovery to put an honest number on model reliability: pick an error rate alpha, and the method returns prediction sets containing th…