3d pose validation 1benchmarking 1constructed covariate 1docking 1environmental data 1generative models 1geostatistics 1molecular generation 1preferential sampling 1spatial modeling 1synthetic accessibility 1
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cs.LG2026
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…
cs.LG2026
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…