3d pose validation 1benchmarking 1docking 1generative models 1molecular generation 1synthetic accessibility 1
From the 1 of 3 linked papers with an AI index.
3 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.IR2026
AI Prior Art Search: Semantic Clusters and Evaluation Infrastructure
Boris Genin, Alexander Gorbunov, Dmitry Zolkin +1
The key to success in automating prior art search in patent research using artificial intelligence (AI) lies in developing large datasets for machine learning (ML) and ensuring the…
cond-mat.stat-mech2025
Analytic expressions for estimation of the critical properties of inhomogeneous Ising models
Vladislav Egorov, Stepan Osipov
In many applications of spin models, the fast estimation of their critical temperatures and other physical properties is of great importance. In this work, we present the analytica…