用扩散语言模型优化黑箱设计,提升少样本下的生成质量。
Diffusion Large Language Models for Black-Box Optimization
- 将扩散语言模型用于黑箱优化,支持双向建模和迭代修正。
- 在Design-Bench上实现少样本设置下的最佳性能,超越现有方法。
- 适合需要高效探索的生物序列、机器人等复杂设计任务。
离线黑箱优化(BBO)旨在仅基于设计及其标签的离线数据集寻找最优设计方案。此类场景常见于DNA序列设计和机器人等领域,仅有少量标注数据。传统方法通常依赖特定任务的代理或生成模型,忽视了预训练大语言模型(LLM)的上下文学习能力。近期研究尝试将自回归LLM应用于BBO,通过将任务描述和离线数据集转化为自然语言提示,实现直接设计生成。然而,这些设计常具有双向依赖关系,左到右模型难以捕捉。本文探索扩散LLM在BBO中的应用,利用其双向建模和迭代优化能力。提出上下文去噪模块:将任务描述和离线数据集以自然语言形式输入,引导扩散LLM对掩码设计进行去噪以生成更优候选。为引导生成趋向高性能设计,引入掩码扩散树搜索,将去噪过程视为分步蒙特卡洛树搜索,动态平衡探索与利用。每个节点代表部分掩码的设计,每次去噪为一个动作,候选通过基于离线数据集训练的高斯过程评估预期改进。所提方法dLLM在Design-Bench上的少样本设置下达到当前最优结果。
原文摘要 · Abstract (English)
Offline black-box optimization (BBO) aims to find optimal designs based solely on an offline dataset of designs and their labels. Such scenarios frequently arise in domains like DNA sequence design and robotics, where only a few labeled data points are available. Traditional methods typically rely on task-specific proxy or generative models, overlooking the in-context learning capabilities of pre-trained large language models (LLMs). Recent efforts have adapted autoregressive LLMs to BBO by framing task descriptions and offline datasets as natural language prompts, enabling direct design generation. However, these designs often contain bidirectional dependencies, which left-to-right models struggle to capture. In this paper, we explore diffusion LLMs for BBO, leveraging their bidirectional modeling and iterative refinement capabilities. This motivates our in-context denoising module: we condition the diffusion LLM on the task description and the offline dataset, both formatted in natural language, and prompt it to denoise masked designs into improved candidates. To guide the generation toward high-performing designs, we introduce masked diffusion tree search, which casts the denoising process as a step-wise Monte Carlo Tree Search that dynamically balances exploration and exploitation. Each node represents a partially masked design, each denoising step is an action, and candidates are evaluated via expected improvement under a Gaussian Process trained on the offline dataset. Our method, dLLM, achieves state-of-the-art results in few-shot settings on design-bench.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。