3d pose validation 1benchmarking 1docking 1generative models 1molecular generation 1synthetic accessibility 1
From the 1 of 2 linked papers with an AI index.
2 papers
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
Matcha: Multi-Stage Riemannian Flow Matching for Accurate and Physically Valid Molecular Docking
Daria Frolova, Talgat Daulbaev, Egor Sevriugov +4
Accurate prediction of protein-ligand binding poses is crucial for structure-based drug design, yet existing methods struggle to balance speed, accuracy, and physical plausibility.…