2 papers
cs.LG2026
HEDGEHOG: Hierarchical Evaluation of Drug Generators Through Rigorous Filtration
Daria A. Ryabchenko, Pavel Gurevich, Shamil Kadyrov +5
Generative molecular models can support early drug discovery by proposing new candidate compounds de novo. In practice, useful candidates must balance target-relevant activity, syn…
cs.LG2025
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.…