M^4olGen:在精确多属性约束下的多智能体、多阶段分子生成 / M^4olGen: Multi-Agent, Multi-Stage Molecular Generation under Precise Multi-Property Constraints
1️⃣ 一句话总结
这篇论文提出了一种名为M^4olGen的新方法,它通过一个多智能体、两阶段的框架,利用分子片段进行编辑和优化,能够更有效地生成同时满足多个精确物理化学属性要求的分子。
Generating molecules that satisfy precise numeric constraints over multiple physicochemical properties is critical and challenging. Although large language models (LLMs) are expressive, they struggle with precise multi-objective control and numeric reasoning without external structure and feedback. We introduce \textbf{M olGen}, a fragment-level, retrieval-augmented, two-stage framework for molecule generation under multi-property constraints. Stage I : Prototype generation: a multi-agent reasoner performs retrieval-anchored, fragment-level edits to produce a candidate near the feasible region. Stage II : RL-based fine-grained optimization: a fragment-level optimizer trained with Group Relative Policy Optimization (GRPO) applies one- or multi-hop refinements to explicitly minimize the property errors toward our target while regulating edit complexity and deviation from the prototype. A large, automatically curated dataset with reasoning chains of fragment edits and measured property deltas underpins both stages, enabling deterministic, reproducible supervision and controllable multi-hop reasoning. Unlike prior work, our framework better reasons about molecules by leveraging fragments and supports controllable refinement toward numeric targets. Experiments on generation under two sets of property constraints (QED, LogP, Molecular Weight and HOMO, LUMO) show consistent gains in validity and precise satisfaction of multi-property targets, outperforming strong LLMs and graph-based algorithms.
M^4olGen:在精确多属性约束下的多智能体、多阶段分子生成 / M^4olGen: Multi-Agent, Multi-Stage Molecular Generation under Precise Multi-Property Constraints
这篇论文提出了一种名为M^4olGen的新方法,它通过一个多智能体、两阶段的框架,利用分子片段进行编辑和优化,能够更有效地生成同时满足多个精确物理化学属性要求的分子。
源自 arXiv: 2601.10131