用多温进化框架提升科学假说多样性,避免搜索过早收敛。
Towards Diverse Scientific Hypothesis Search with Large Language Models

- 将假说搜索建模为多温度采样问题,促进探索
- 在相同验证预算下,假说质量与多样性均显著提升
- 适合需要多种备选方案的科研场景,如分子发现
大型语言模型(LLMs)正被用于加速科学发现,尤其在生成有效科学假说方面。然而,在许多发现任务中,目标并非寻找单一最优假说,因为验证过程常具噪声且成本高,科学家更需一组高质量的替代假说以应对后续不确定性。但现有进化搜索方法往往过度强调优化而忽视探索,导致搜索过程中多样性崩溃。为此,我们提出将假说搜索视为采样问题,目标是在固定验证预算下高效生成多样且高质量的假说。基于此,我们设计了 extsc{ours},一个受经典并行退火算法启发的进化框架,通过在多个温度层级上搜索并实现跨温度的信息交换,增强探索能力而不破坏收敛性。在分子发现、方程发现和算法发现等多个领域,该方法在相同验证预算下持续提升假说的质量与多样性,并生成在更昂贵的下游计算验证中仍保持鲁棒的候选解。
原文摘要 · Abstract (English)
Large language models (LLMs) are on the rise for accelerating scientific discovery, most recently in advanced tasks such as generating valid scientific hypotheses. Yet in many discovery settings, the goal is not to identify a single best hypothesis since validation can be noisy and expensive, and scientists benefit from a set of high-quality alternative hypotheses that hedge against downstream uncertainty for the best solutions. Nevertheless, commonly used evolutionary search recipes tend to prioritize optimization over exploration in hypothesis generation, and the resulting selection pressure during the search process leads to diversity collapse. Motivated by these limitations, we formulate hypothesis search as a sampling problem, where the objective is to efficiently produce diverse, high-quality hypotheses under a fixed validation budget. Building on this perspective, we propose \ours, an evolutionary framework inspired by the classical parallel tempering algorithm that searches hypotheses at multiple temperature levels and enables principled information exchange across temperatures to improve exploration without disrupting convergence. Across domains including molecular discovery, equation discovery, and algorithm discovery, our approach consistently improves both hypothesis quality and diversity under the same validation budget, and produces candidates that remain robust under more expensive downstream computational validations.
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