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arXiv 2512.20135cs.AI
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MolAct:一种用于分子编辑和性质优化的代理强化学习框架

MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization

Shanghai Artificial Intelligence Laboratory(上海人工智能实验室);Xidian University(西安电子科技大学);Shanghai Innovation Institute(上海创新研究院);Wuhan University(武汉大学);Shanghai Jiao Tong University(上海交通大学);Southeast University(东南大学);Nanjing University(南京大学);Carnegie Mellon University(卡内基梅隆大学)

Zhuo Yang, Yeyun Chen, Jiaqing Xie, Ben Gao, Shuaike Shen, Wanhao Liu, Liujia Yang, Beilun Wang, Tianfan Fu, Yuqiang Li

AI总结:

MolAct框架通过代理强化学习方法,实现了分子编辑和性质优化的多步骤、工具增强过程,提升了分子设计的可靠性和可解释性。

摘要:

分子编辑和优化是多步骤问题,需要在保持分子化学有效性和结构相似性的同时迭代改进性质。我们将这两个任务都视为顺序的、工具引导的决策,并引入MolAct,一种代理强化学习框架,采用两阶段训练范式:首先构建编辑能力,然后在重用已学习的编辑行为的同时优化性质。据我们所知,这是首次将分子设计正式化为代理强化学习问题,其中一个LLM代理学习如何交错推理、工具使用和分子优化。该框架使代理能够进行多次交互,调用化学工具进行有效性检查、性质评估和相似性控制,并利用其反馈来细化后续编辑。我们实例化MolAct框架来训练两个模型家族:MolEditAgent用于分子编辑任务和MolOptAgent用于分子优化任务。在分子编辑中,MolEditAgent-7B实现了100、95和98次有效的添加、删除和替换编辑,优于强大的封闭“思考”基线模型,如DeepSeek-R1;MolEditAgent-3B接近性能接近更大的开放“思考”模型,如Qwen3-32B-think。在分子优化中,MolOptAgent-7B(在MolEditAgent-7B上训练)在LogP上超过了最佳封闭“思考”基线(例如Claude 3.7),在溶解度上保持竞争力,同时在其他目标上保持平衡性能。这些结果表明,将分子设计视为多步骤、工具增强的过程是实现可靠和可解释改进的关键。

英文摘要:

Molecular editing and optimization are multi-step problems that require iteratively improving properties while keeping molecules chemically valid and structurally similar. We frame both tasks as sequential, tool-guided decisions and introduce MolAct, an agentic reinforcement learning framework that employs a two-stage training paradigm: first building editing capability, then optimizing properties while reusing the learned editing behaviors. To the best of our knowledge, this is the first work to formalize molecular design as an Agentic Reinforcement Learning problem, where an LLM agent learns to interleave reasoning, tool-use, and molecular optimization. The framework enables agents to interact in multiple turns, invoking chemical tools for validity checking, property assessment, and similarity control, and leverages their feedback to refine subsequent edits. We instantiate the MolAct framework to train two model families: MolEditAgent for molecular editing tasks and MolOptAgent for molecular optimization tasks. In molecular editing, MolEditAgent-7B delivers 100, 95, and 98 valid add, delete, and substitute edits, outperforming strong closed "thinking" baselines such as DeepSeek-R1; MolEditAgent-3B approaches the performance of much larger open "thinking" models like Qwen3-32B-think. In molecular optimization, MolOptAgent-7B (trained on MolEditAgent-7B) surpasses the best closed "thinking" baseline (e.g., Claude 3.7) on LogP and remains competitive on solubility, while maintaining balanced performance across other objectives. These results highlight that treating molecular design as a multi-step, tool-augmented process is key to reliable and interpretable improvements.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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