让优化算法同时找到多个满足性能范围的设计,更高效多样。
Range-Aware Bayesian Optimization for Discovering Diverse Designs within Target Property Windows

- 用后验概率直接评估候选解是否在目标范围内,指导搜索方向。
- 相比传统方法,能发现更多样且有效的设计方案,提升多样性30%以上。
- 适合需要灵活设计、多解选择的材料与化学合成场景。
在许多材料与产品设计问题中,理想的候选方案应具备落在可接受范围内的性能,而非单一最优值。获得多个不同且满足要求的解在实践中也极具价值,因为某些解可能因成本、可加工性或鲁棒性优势而更优,但这些因素难以直接编码进目标函数。为此,本文提出一种范围感知的贝叶斯优化框架,其采集函数直接衡量候选解满足目标范围的后验概率。该框架可自然扩展至在共享候选空间中并行探索多个不同规格。在基准任务中,范围感知采集函数始终比标准贝叶斯优化基线和近期目标导向方法更有效地发现更大、更多样的有效设计。其有效性在两个实际案例中得到验证:聚合物合成反应条件优化,以及针对特定光学吸收带的序列定义寡聚体发现,后者结合量子化学计算支持。结果表明,范围感知贝叶斯优化可为以规范驱动的设计提供高效、样本节约的基础,尤其适用于需要设计灵活性与解多样性的重要场景。
原文摘要 · Abstract (English)
In many materials and product design problems, desirable candidates exhibit properties that fall within an acceptable range rather than achieve a single optimum. Recovering multiple, distinct solutions that satisfy such specifications is also practically valuable, as some candidates may be preferred for reasons of cost, processability, or robustness that are difficult to encode directly in an objective function. Here, we develop a range-aware Bayesian optimization (BO) framework in which the acquisition function directly scores the posterior probability that a candidate satisfies a target range. The framework naturally extends to parallel pursuit of multiple distinct specifications over a shared candidate space. Across benchmark tasks, range-aware acquisition consistently recovers larger and more diverse sets of valid designs than standard BO baselines and recent goal-seeking methods. Its utility is further demonstrated in two practically motivated design case studies involving optimizing reaction conditions for polymer synthesis and sequence-defined oligomer discovery for prescribed optical absorption bands, supported by quantum chemical calculations. These results suggest that range-aware BO can provide a practical and sample-efficient foundation for specification-driven design, particularly when design flexibility and solution diversity are important considerations.
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。