用树状多智能体协作,高效探索分子设计的多重优化路径。
Agents on a Tree: Pathwise Coordination for Multi-Objective Molecular Optimization

- 构建树状结构,每个节点由专注特定目标的智能体负责决策。
- 在多个基准上实现更优的帕累托前沿覆盖和超体积指标。
- 适合需要权衡活性、可合成性与ADMET特性的药物研发场景。
多目标分子优化需在庞大化学空间中搜索,且早期设计决策会强烈影响后续结果。现有方法通常依赖单一策略或固定加权方式,难以表示多样化的权衡关系,也限制了对多条有前途设计路径的探索。本文提出ATOM框架,将分子优化建模为树状搜索过程:每个节点对应一次原子操作,并部署一个针对特定目标或决策情境的智能体。各智能体沿不同路径协同,而非强制全局共识,从而保持并比较多种分子演化轨迹。全局记忆记录过往优化行为,支持在各目标间平衡探索与利用。该树状交互机制能够处理分子设计中的长程依赖关系。在包含活性、可合成性及ADMET相关性质的挑战性多目标基准测试中,ATOM持续优于强基线,在帕累托覆盖和超体积指标上表现更优。结果验证了路径式多智能体协作在分子优化中的有效性。代码已公开于https://anonymous.4open.science/r/ATOM-41CE。
原文摘要 · Abstract (English)
Multi-objective molecular optimization requires searching vast chemical spaces under conflicting objectives, where early design decisions strongly constrain downstream outcomes. Existing methods typically rely on a single policy or fixed scalarization, which limits their ability to represent diverse trade-offs and to explore multiple promising design trajectories. We propose ATOM, a multi-agent framework that formulates molecular optimization as a tree-structured search. Each node corresponds to an atomic operation and hosts an agent specialized for a particular objective or decision context. Agents coordinate along different paths of the tree rather than enforcing a global consensus, enabling the method to maintain and compare alternative molecular evolution trajectories. A global memory of past optimization behaviors further supports balanced exploration and exploitation across objectives. This tree-structured interaction enables reasoning over long-horizon dependencies inherent in molecular design. Experiments on challenging multi-objective benchmarks involving activity, synthesizability, and ADMET-related properties show that ATOM consistently achieves improved Pareto coverage and hypervolume over strong baselines. These results demonstrate the effectiveness of pathwise multi-agent coordination for molecular optimization. Code is available at https://anonymous.4open.science/r/ATOM-41CE.
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