Practical Molecular Optimization (PMO)

The Practical Molecular Optimization (PMO) benchmark is a dataset used to evaluate the sample efficiency of molecular generative models under a constrained computational budget.

Papers using Practical Molecular Optimization (PMO) (7)

Refine Drugs, Don't Complete Them: Uniform-Source Discrete Flows for Fragment-Based Drug Discovery2025 · 1 citesSEISMO: Increasing Sample Efficiency in Molecular Optimization with a Trajectory-Aware LLM Agent2026MolLIBRA: Genetic Molecular Optimization with Multi-Fingerprint Surrogates and Text-Molecule Aligned Critic2026Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design2023 · 7 citesSmall Molecule Optimization with Large Language Models2024 · 1 citesBeam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design2023Quantum-inspired Reinforcement Learning for Synthesizable Drug Design2024