arXiv:2607.07289cond-mat.mtrl-scicond-mat.dis-nn2026-07

用多保真度方法优化遗传算法超参数,大幅减少计算时间。

Bayesian Optimization of Genetic Algorithm Hyperparameters in a Multi-Fidelity Framework for Efficient Lattice Material Design

论文配图:Bayesian Optimization of Genetic Algorithm Hyperparameters in a Multi-Fidelity Framework for Efficient Lattice Material Design
图 1 · 摘自论文原文
  • 结合高/中/低三阶保真度模型,用贝叶斯优化搜索最优超参数。
  • 25代遗传算法性能达75代水平,计算耗时减少24%(225→171小时)。
  • 适合需要高效设计晶格材料的科研与工程人员使用。

本研究提出一种多保真度框架,系统优化遗传算法(GA)超参数。该框架包含三个保真度层级:高保真度快速傅里叶变换(FFT)均质化用于验证,中保真度3D卷积神经网络代理模型用于快速性能评估,低保真度高斯过程(GP)代理模型嵌入贝叶斯优化(BO)框架以指导超参数搜索。评估多种采集函数后,对数负期望改进(logNEI)表现最佳,有效处理了遗传算法评估中的噪声。该框架使25代GA运行即可达到75代全优化的弹性模量水平。引入惩罚型贝叶斯目标函数可显著减少所需晶格数量,仅带来微小的弹性模量损失,揭示性能与评估结构数量间的实用权衡。高保真度FFT验证了代理驱动优化策略的有效性。优化后的超参数实现快速收敛,无需晶格突变,整体计算成本降低24%(从225小时降至171小时),同时保持机械性能。结果表明,多保真度优化是高效且可行的遗传算法超参数调优方法,适用于未来实验晶格材料设计研究。

原文摘要 · Abstract (English)

This study presents a multi-fidelity framework for the systematic optimization of genetic algorithm (GA) hyperparameters. The framework integrates three fidelity levels: high-fidelity Fast Fourier Transform (FFT) homogenization for validation, a medium-fidelity 3D convolutional neural network surrogate for rapid property evaluation, and a low-fidelity Gaussian process (GP) surrogate within a Bayesian optimization (BO) framework to guide the hyperparameter search. Various acquisition functions are evaluated, with logNEI achieving the best performance by effectively accounting for the noise inherent in GA evaluations. The proposed framework identifies hyperparameter configurations that enable a 25-generation GA run to achieve elastic modulus values comparable to those obtained in a full 75-generation optimization. Furthermore, introducing a penalized BO objective significantly reduces the number of required lattices with only minor decreases in absolute achieved elastic modulus, revealing a practical trade-off between performance and the number of structures that must be evaluated. High-fidelity FFT validation verifies the effectiveness of the surrogate-driven optimization strategy. The optimized hyperparameters allow for rapid convergence, eliminate the need for lattice mutation, and reduce the overall computational cost by 24% (from 225 to 171 hours) while preserving mechanical performance. These results demonstrate the potential of multi-fidelity optimization as an efficient and practical approach for GA hyperparameter tuning and future experimental lattice design studies.

遗传算法多保真度材料设计贝叶斯优化

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