用轻量集成策略让大模型更懂不确定,高效优化科学发现任务。
POETS: Uncertainty-Aware LLM Optimization via Compute-Efficient Policy Ensembles
- 通过共享主干+独立低秩分支的架构,低成本实现大模型政策集成。
- 在蛋白质搜索和量子电路设计中,样本效率达当前最优水平。
- 适合需要高鲁棒性的强化学习场景,尤其小数据或离线策略环境。
平衡探索与利用是序列决策和黑箱优化的核心挑战。我们提出POETS(Policy Ensembles for Thompson Sampling),一个将不确定性量化与策略优化结合的新框架。其核心思想是:经KL正则化训练的策略隐式编码了奖励函数。基于此,POETS跳过复杂且嵌套的不确定性感知奖励模型训练流程,直接通过匹配隐含奖励函数与在线自助采样数据,训练策略集成以捕捉认知不确定性。为克服大语言模型(LLMs)集成带来的计算与内存瓶颈,POETS采用高效架构:共享预训练主干,通过独立的低秩适配(LoRA)分支保持多样性。理论上,我们证明POETS等价于KL正则化版的Thompson采样,因而具备强累积遗憾上界 ${ m O}( extstylerac{1}{2} abla T γ_T)$。实验表明,POETS在蛋白质搜索、量子电路设计等多样科学发现任务中实现顶尖样本效率;同时提升强化学习优化轨迹,在使用经验回放或小数据集的离线策略设置下表现尤为稳健。
原文摘要 · Abstract (English)
Balancing exploration and exploitation is a core challenge in sequential decision-making and black-box optimization. We introduce POETS ($\textbf{Po}$licy $\textbf{E}$nsembles for $\textbf{T}$hompson $\textbf{S}$ampling), a novel framework that bridges uncertainty quantification and policy optimization. Our approach is grounded in the insight that policies trained with Kullback-Leibler (KL) regularization implicitly encode an underlying reward function. Building on this, POETS bypasses the complex, nested process of training an uncertainty-aware reward model and separately fitting a policy to this model. Instead, we directly train a policy ensemble to capture epistemic uncertainty by matching implicitly encoded reward functions to online, bootstrapped data. To overcome the prohibitive compute and memory constraints of ensembling Large Language Models (LLMs), POETS utilizes an efficient architecture: the ensemble shares a pre-trained backbone while maintaining diversity through independent Low-Rank Adaptation (LoRA) branches. Theoretically, we prove that POETS implicitly conducts KL-regularized Thompson sampling and thus inherits strong cumulative regret bounds of ${\mathcal O}(\sqrt{T γ_T})$. Empirically, we demonstrate that POETS achieves state-of-the-art sample efficiency across diverse scientific discovery domains, including protein search and quantum circuit design. Furthermore, it improves the optimization trajectories of reinforcement learning, proving particularly robust in off-policy settings with experience replay or in small dataset regimes.
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