← 研踪 PaperTrailACL Anthology · ACL 2026:acl:2026.acl-long.2024 · 记录 #1
MolMem: Memory-Augmented Agentic Reinforcement Learning for Sample-Efficient Molecular Optimization
来源日期（仅到月份） 2026-07
来源记录日期 2026-07
雷达观测 2026-11-01 21:46
摘要
In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making sample efficiency a key challenge for existing methods under a limited oracle budget. Trial-and-error approaches require many oracle calls, while methods that leverage external knowledge tend to reuse familiar templates and struggle on challenging objectives. A key missing piece is long-term memory that can ground decisions and provide reusable insights for future optimizations. To address this, we present MolMem (Molecular optimization with Memory), a multi-turn agentic reinforcement learning (RL) framework with a dual-memory system. Specifically, MolMem uses Static Exemplar Memory to retrieve relevant exemplars for cold-start grounding, and Evolving Skill Memory to distill successful trajectories into reusable strategies. Built on this memory-augmented formulation, we train the policy with dense step-wise rewards, turning costly rollouts into long-term knowledge that improves future optimization. Extensive experiments show that MolMem achieves 90% success on single-property tasks (1.5\times over the best baseline) and 52% on multi-property tasks using only 500 oracle calls. Our code is available at https://github.com/REAL-Lab-NU/MolMem.
论文发现出处
这些页面提供论文线索，不代表同行评审或质量认证。
观测到的版本
平台记录号代表本站观测到的元数据变化，不是作者修订号。来源日期仅到月份或年份时，按该月或该年首日存档。
记录 #1 · 2026-07 · 最新观测版本
MolMem: Memory-Augmented Agentic Reinforcement Learning for Sample-Efficient Molecular Optimization
In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making sample efficiency a key challenge for existing methods under a limited oracle budget. Trial-and-error approaches require many oracle calls, while methods that leverage external knowledge tend to reuse familiar templates and struggle on challenging objectives. A key missing piece is long-term memory that can ground decisions and provide reusable insights for future optimizations. To address this, we present MolMem (Molecular optimization with Memory), a multi-turn agentic reinforcement learning (RL) framework with a dual-memory system. Specifically, MolMem uses Static Exemplar Memory to retrieve relevant exemplars for cold-start grounding, and Evolving Skill Memory to distill successful trajectories into reusable strategies. Built on this memory-augmented formulation, we train the policy with dense step-wise rewards, turning costly rollouts into long-term knowledge that improves future optimization. Extensive experiments show that MolMem achieves 90% success on single-property tasks (1.5\times over the best baseline) and 52% on multi-property tasks using only 500 oracle calls. Our code is available at https://github.com/REAL-Lab-NU/MolMem.
查看此版本解读 →查看此版本原文 ↗