PMO-Dock: Benchmarking Docking, Specificity, and Generalization in Molecular Optimization

arXiv:2610.19011 · cs.LG, q-bio.QM · Submitted 2026-10-13 · Read on arXiv

cs.LG, q-bio.QM

Submitted: 2026-10-13

Updated: 2026-10-13

Code: https://github.com/YerevaNN/PMO-Dock

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Benchmarking — 1× in this paper · explained in 4 episodes
• Generalization — 1× in this paper · explained in 13 episodes

Sources

• Genetic-guided GFlowNets for Sample Efficient Molecular Optimization
• Small Molecule Optimization with Large Language Models
• Efficient Evolutionary Search Over Chemical Space with Large Language Models
• Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design
• Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation
• GenMol: A Drug Discovery Generalist with Discrete Diffusion
• Gotta be SAFE: A New Framework for Molecular Design

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