arXiv:2607.27645stat.MLcs.LG2026-07

用贝叶斯优化选近红外波段,提升糖分预测准确率和稳定性

Robust Wavelength Selection for Partial Least Squares Sugar Content Estimation Using Combinatorial Bayesian Optimization

  • 将波段选择建模为二值优化问题,用稀疏二次代理模型与汤普森采样搜索
  • 相比遗传算法和模拟退火,预测误差更低,波段选择更一致
  • 在局部扰动下误差波动小,说明方法鲁棒性强,适合高精度光谱分析

波段选择是近红外光谱中提升糖分预测精度与可解释性的重要预处理方法。本文将糖分估算的波段区域选择建模为二值黑箱优化问题,提出一种基于贝叶斯优化的方法。该方法构建稀疏二次代理模型,通过汤普森采样逐次提取感兴趣的波段区域;最小化采集函数通过模拟退火或量子退火求解,转化为无约束二次二值优化问题。实验表明,所提方法提升了偏最小二乘回归的预测精度,并获得比基于遗传算法和模拟退火更一致的波段区域。在单比特局部扰动下,验证集上观测值与预测值的均方根误差波动极小,表明该方法收敛于更平滑的误差景观,避免了孤立过拟合解。结果表明,组合贝叶斯优化是光谱预测任务中稳健特征选择的有效框架。

原文摘要 · Abstract (English)

Wavelength selection is one of the important preprocessing methods in near-infrared spectroscopy to improve prediction accuracy and interpretability of spectral data. We formulate wavelength-region selection for sugar content estimation as a binary black-box optimization problem and propose a method based on Bayesian optimization. The proposed method constructs a sparse quadratic surrogate model and sequentially extracts interested wavelength regions by Thompson sampling. Minimizing an acquisition function is performed as a quadratic unconstrained binary optimization problem by simulated or quantum annealing. Experiments show that the proposed method improves the prediction accuracy of partial least squares regression and yields more consistent wavelength regions than genetic-algorithm-based selection and simulated annealing. Under one-bit local perturbations, the selected wavelength regions show minimal fluctuations in root mean square errors between observed and predicted values of a validation set. This local stability suggests that our method converges to a smoother error landscape and avoids isolated overfitted solutions. These results indicate that combinatorial Bayesian optimization is a useful framework for robust feature selection in spectroscopic prediction tasks.

光谱分析贝叶斯优化特征选择糖分检测

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