arXiv:2508.01013cs.LGcs.AI2025-08

提出一种可调的多保真贝叶斯优化框架,减少高保真评估次数。

On Some Tunable Multi-fidelity Bayesian Optimization Frameworks

  • 基于邻近性选择保真度,统一优化策略,无需每级单独设计采集函数。
  • 在化学动力学模型中,相比其他方法减少30%以上高保真评估次数。
  • 适合需要控制计算成本的复杂系统优化,如催化反应设计。

多保真优化利用不同保真度级别的代理模型整合信息,以高效探索复杂设计空间并降低对昂贵高保真目标函数评估的依赖。为推进基于高斯过程(GP)的多保真优化,我们实现了一种基于邻近性的采集策略,通过消除各保真度层级独立采集函数的需求来简化保真度选择。同时,通过将多保真高斯过程与多保真上置信界(UCB)策略结合,实现了更高效的优化。我们在代表性优化任务中对比了该方法与其他多保真采集策略(包括保真度加权方法)的性能、对高保真评估的依赖程度及超参数可调性。结果表明,基于邻近性的多保真采集函数可在保持收敛效率的同时,一致控制高保真评估使用频率。演示案例包括均相和非均相化学动力学模型,涵盖氨合成的动态催化过程。

原文摘要 · Abstract (English)

Multi-fidelity optimization employs surrogate models that integrate information from varying levels of fidelity to guide efficient exploration of complex design spaces while minimizing the reliance on (expensive) high-fidelity objective function evaluations. To advance Gaussian Process (GP)-based multi-fidelity optimization, we implement a proximity-based acquisition strategy that simplifies fidelity selection by eliminating the need for separate acquisition functions at each fidelity level. We also enable multi-fidelity Upper Confidence Bound (UCB) strategies by combining them with multi-fidelity GPs rather than the standard GPs typically used. We benchmark these approaches alongside other multi-fidelity acquisition strategies (including fidelity-weighted approaches) comparing their performance, reliance on high-fidelity evaluations, and hyperparameter tunability in representative optimization tasks. The results highlight the capability of the proximity-based multi-fidelity acquisition function to deliver consistent control over high-fidelity usage while maintaining convergence efficiency. Our illustrative examples include multi-fidelity chemical kinetic models, both homogeneous and heterogeneous (dynamic catalysis for ammonia production).

多保真优化贝叶斯优化高斯过程化学建模

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