#molecular generation
topicmolecular generation
3 papers · 1 filter
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
SinAE: A Single-Architecture Flow-Matching Autoencoder for Cross-Domain Atomic Systems
Yuxuan Ren, Fan Yang, Jianhua Yao +1
SinAE is a unified Transformer-based autoencoder that uses flow-matching decoding to reconstruct and generate atomic structures across molecules, crystals, and proteins with near-l…
cs.LG2026
Gene Expression-Informed Jointly Controlled Generative Modeling for Precision Molecular Design
Hang Yuan, Chen Li, Wenjun Ma +2
The paper introduces JoPMol, a generative model that simultaneously conditions molecule generation on gene expression profiles and desired chemical properties to enable precision d…