发现光谱模型的不变性多来自预处理,而非真正学习。
Attributing Preprocessing Invariance in Spectral Foundation Models

- 用归一化映射检验预处理不变性,排除了学习因素影响。
- 六组拉曼数据集上,模型性能与归一化方法无显著差异。
- 适合关注模型真实能力、避免误判的研究者阅读。
光谱基础模型追求预处理不变性:冻结模型在不同实验室预处理下仍保持效用。通常通过一种预处理训练分类器,再在另一种下测试准确率来衡量。本文以拉曼光谱模型为例,指出该方法存在误区:模型在参数学习前会先对输入进行归一化。若归一化将两种不同预处理的光谱映射为同一向量,则编码器接收相同输入,此时不变性无法归因于学习。当归一化使用各谱自身的统计量时,这一情况恰好发生在某一光谱是另一光谱的正倍数加常数时。多种标准预处理操作均满足此形式。因此,应将编码器性能与归一化本身对比,后者无任何学习参数。在六个拉曼评估数据集上,模型未显著优于自身归一化。其虽优于原始光谱,但归一化单独已具备类似能力。训练确能提升编码器性能,控制实验表明仅当变换作用到编码器时才被学会忽略。数值测试可判断特定归一化消除何种变换。在五个模态的五种发布系统中,多数归一化已消除此类变换,且部分声称不变性为学习所得。在其中两个系统复现对比实验后,仍未观察到性能提升。
原文摘要 · Abstract (English)
Preprocessing invariance is an appealing goal for spectral foundation models: a frozen model should remain useful when laboratories preprocess spectra differently. It is usually measured by training a classifier under one preprocessing pipeline and testing it under another, with preserved accuracy read as evidence of learning. We revisit that reading, using a Raman foundation model as a case study. Such models normalize their inputs before any learned parameter is applied. If that normalization maps two differently preprocessed spectra to the same vector, the encoder receives identical inputs, so the invariance cannot be attributed to learning. For a normalization that uses each spectrum's own statistics, this happens exactly when one spectrum is a positive multiple of the other plus a constant. Several standard preprocessing operations take that form. The encoder should therefore be measured against the normalization alone, which has no learned parameters. On six Raman evaluation datasets, the model does not measurably outperform its own normalization. It improves on raw spectra, but so does the normalization alone. Training does improve the encoder over random initialization, and a controlled experiment shows that it learns to ignore a transformation only when that transformation reaches it. A numerical test settles which transformations a given normalization removes. Across released systems in five modalities, most normalizations already remove transformations of that form, and several of those systems claim that invariance as learned. Replicating the comparison on two of them shows no gain either.
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。