arXiv:2608.00608cs.LG2026-08

用表格基础模型提升土壤光谱预测,无需复杂降维也能高效准确。

From field-scale to large-scale spectral libraries: Tabular foundation models in soil spectroscopy

论文配图:From field-scale to large-scale spectral libraries: Tabular foundation models in soil spectroscopy
图 1 · 摘自论文原文
  • 采用表格基础模型TabPFN直接处理全波段光谱,省去传统降维步骤。
  • 在85项任务中,TabPFN在大规模数据集上表现最优,优于经典方法。
  • 结合PLS降维与TabPFN可进一步提升性能,适合土壤科学应用。

可见光-近红外(vis-NIR)和中红外(MIR)光谱可实现土壤属性的快速、低成本预测。然而,将高维、高度共线的光谱数据转化为精准预测仍具挑战性,尤其在机器学习场景下。本研究系统评估了回归模型与降维方法在85个来自土壤计量学开放基准数据集的任务中的表现,涵盖田间尺度数字土壤制图与全球土壤光谱库。对比了上下文学习表格基础模型(TabPFN)、卷积神经网络(CNN)、基于规则的回归(Cubist)、随机森林及偏最小二乘回归(PLSR),使用完整光谱以及主成分分析(PCA)和偏最小二乘(PLS)潜变量特征。结果显示,TabPFN在跨尺度任务中整体表现最佳,包括包含数万样本的大规模光谱库任务。值得注意的是,TabPFN直接应用于完整光谱即超越所有经典基线,表明显式降维并非强性能的必要条件。进一步通过PLS降维可提升所有模型性能,尤其与TabPFN结合后达到最优预测效果。研究为不同操作尺度下的光谱校准模型选择提供了实证依据,揭示了传统PLSR与现代表格基础模型在化学计量学中的互补优势。

原文摘要 · Abstract (English)

Visible and near-infrared (vis-NIR) and mid-infrared (MIR) spectroscopy enable rapid, cost-effective prediction of soil properties. Yet, translating high-dimensional, highly collinear spectra into accurate soil property predictions remains challenging, particularly when employing machine learning. We systematically investigated regression models and dimensionality reduction approaches for spectroscopic modeling across 85 regression tasks from open benchmark datasets in pedometrics spanning field-scale digital soil mapping and a global soil spectral library. We compared an in-context learning tabular foundation model (TabPFN), a convolutional neural network (CNN), rule-based regression (Cubist), Random Forest, and partial least squares regression (PLSR) using full spectra as well as features derived from principal component analysis (PCA) and partial least squares (PLS) latent variables. TabPFN consistently delivered the best overall performance across scales, including large spectral library tasks with tens of thousands of soil samples. Notably, TabPFN applied directly to full spectra already surpassed all classical baselines, showing that explicit dimensionality reduction is not strictly required for strong performance. Further improvements were achieved through PLS, which proved to be an effective dimensionality reduction strategy for all models. Combining PLS latent variables with TabPFN yielded the best predictions overall. Our findings provide evidence-based guidance for spectroscopic calibration model selection across operational scales, demonstrating that the long-standing advantages of PLSR and modern tabular foundation models complement each other in chemometrics.

土壤光谱表格模型降维机器学习

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