arXiv:2608.02157cs.LGcs.AI2026-08被引 1

用结构化表示提升拉曼光谱预测精度,无需任务微调。

RamanPFN: learning from Raman spectral structure with a tabular foundation model

论文配图:RamanPFN: learning from Raman spectral structure with a tabular foundation model
图 1 · 摘自论文原文
  • 先构建全局成分解混与局部振动子空间编码,保留光谱远距关联与峰形细节。
  • 在150个任务中平均降低19.6%回归误差,分类误差再降9.0%。
  • 适合需高精度光谱分析的材料、生物医学与过程监控场景。

拉曼光谱可在材料科学、生物医学和过程监测中实现无损、无标签的分子表征。预测性拉曼数据通常仅有少量标注光谱,却包含数千个有序波数,且带内与远距离区域间存在丰富信息变化。传统潜变量化学计量学虽能处理共线小样本数据,但会掩盖精细峰形态;深度光谱网络虽可解析结构,但需任务特定训练。TabPFN通过预训练上下文推理避免任务微调,但将宽输入视为特征子采样视图,无法保持相关波段的联合可见性。我们提出RamanPFN,一种在TabPFN推理前编码光谱依赖关系的表示框架。全局成分解混在完整光谱上构建非负坐标,使具有共享潜在变化的远距离波段占据同一预测轴;局部振动子空间编码则以多正交模式表示连续波数区,保留峰形、强度与位置的独立变化。两种表示分别评估并在预测层融合。在74个公开拉曼数据集的150个任务上验证,相较于直接使用TabPFN,RamanPFN在129个回归目标上平均降低19.6%的均方根误差,并在21个分类任务上进一步降低9.0%的剩余误差。结果表明,显式光谱表示是高维拉曼测量与可复用表格推理间的有效接口。

原文摘要 · Abstract (English)

Raman spectroscopy enables non-destructive, label-free molecular characterization across materials science, biomedicine and process monitoring. Predictive Raman datasets often contain few labelled spectra and thousands of ordered wavenumbers, with informative variation within bands and across distant spectral regions. Latent-variable chemometrics accommodates collinear small-sample data but can obscure fine peak morphology, whereas deep spectral networks resolve this structure only after task-specific training. TabPFN avoids task-specific parameter fitting through pretrained in-context inference, but processes very wide inputs as feature-subsampled views that do not preserve joint visibility of related bands. We present RamanPFN, a spectral representation framework that encodes these dependencies before TabPFN inference. Global Compositional Unmixing constructs non-negative coordinates over the complete spectrum so that distant bands with shared latent variation occupy a common predictive axis. Local Vibrational Subspace Encoding represents contiguous wavenumber regions with multiple orthogonal modes that retain independent changes in peak shape, intensity and position. The representations are evaluated separately and combined at the prediction level. Evaluation covered 150 tasks from 74 public Raman datasets. RamanPFN reduced root-mean-square error by 19.6% on average across 129 regression targets relative to direct TabPFN inference and further reduced the remaining classification error by 9.0% across 21 classification tasks. These results establish explicit spectral representation as an effective interface between high-dimensional Raman measurements and reusable tabular inference.

拉曼光谱表格式模型特征编码无监督表示

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。