用稀疏高精度反馈动态修正代理模型,让智能体在长周期搜索中更高效地找到最优解。
Online Surrogate Repair: Decoupling High-Fidelity Feedback from Search Length in Closed-Loop Discovery

- 通过在线更新代理模型,将高精度评估与搜索长度解耦
- 相比每轮都做高精度实验,减少6.36~10.27倍的查询量
- 适合需要长期探索且实验成本高的自动化科研场景
闭环人工智能科学家可低成本生成候选设计,但可靠反馈需依赖湿实验合成、表征或高保真计算。通过定制实验室自动化解决此不平衡成本高昂,而固定代理模型则会累积误差并被优化放大。我们提出在线代理修复(OSR),一种闭环算法:利用稀疏高保真评估持续更新代理模型,主要使用廉价代理反馈进行长周期搜索。采集规则选择智能体积累提案中的设计进行高保真评估,结果标签用于更新后续阶段的代理模型。在受控合成环境中,提升全局代理拟合度并不一定降低最大遗憾;而Q90-UCB与期望改进(EI)显著降低遗憾,因其将评估聚焦于决定优化器决策的区域。在MADE上,每轮都接收高保真反馈的控制组需6.36–7.23倍更多查询才能匹配两种大语言模型协调器下的在线EI表现,非LLM的Chemeleon+MLIP工作流下则需10.27倍更多查询。在线代理修复引入了一种介于固定代理运行与每轮高保真反馈之间的新型反馈机制,实现高保真评估频率与搜索时长的分离。
原文摘要 · Abstract (English)
Closed-loop AI scientists can generate candidate designs at low marginal computational cost, whereas reliable feedback may require wet-lab synthesis, characterization, or high-fidelity computation. Addressing this imbalance through custom laboratory automation remains infrastructure-intensive and costly, while replacing new experiments with a fixed surrogate leaves persistent model errors that can be amplified by optimization. We propose \emph{online surrogate repair} (OSR), a closed-loop algorithm that uses sparse high-fidelity evaluations to update the surrogate throughout a longer agent search conducted primarily with inexpensive surrogate feedback. An acquisition rule selects which designs from the agent's accumulated proposals receive high-fidelity evaluation, and the resulting labels update the surrogate used in subsequent episodes. Across controlled synthetic environments, we demonstrate that improving global surrogate fit does not necessarily reduce maximum regret, whereas Q90-UCB and expected improvement (EI) substantially reduce regret by directing evaluations toward regions that determine the optimizer's decisions. On MADE, controls receiving high-fidelity feedback after every episode require $6.36$--$7.23\times$ more oracle queries to match Online EI under two LLM orchestrators and $10.27\times$ more under the non-LLM Chemeleon+MLIP workflow. Online surrogate repair introduces a novel third feedback regime between fixed-surrogate operation and high-fidelity feedback after every episode, separating the frequency of high-fidelity evaluation from the duration of the agent's search.
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