无需大量标注,用双视角对比学习实现细菌拉曼光谱高效识别
Self-Calibrated Dual Contrasting for Annotation-Efficient Bacteria Raman Spectroscopy Clustering and Classification
- 从实例和类别两个角度设计双对比学习,提取判别性特征
- 在仅5%或10%标注数据下,三组数据集均表现稳定可靠
- 适合临床场景中标注成本高的生物光谱分析任务
拉曼散射基于分子振动光谱,可利用物质独特的分子指纹信息实现病原菌诊断。深度学习的引入显著提升了智能拉曼光谱(RS)识别的效率与准确率。然而,现有基于深度神经网络的RS识别方法仍需大量光谱数据标注,耗时费力。本文提出一种新型的注释高效自校准双对比(SCDC)方法,可在极少或无标注条件下有效运行。核心思想是将光谱从嵌入空间(实例级)和类别空间(类别级)两个不同视角进行表征。为此,我们设计了双对比学习策略,以获得适用于无监督和半监督学习条件下的判别性表示。此外,引入自校准机制提升鲁棒性。在三个大规模细菌拉曼光谱数据集上的识别任务验证表明,该方法在仅使用5%或10%标注数据,甚至无标注情况下,均能实现稳健的识别性能,凸显其在注释成本敏感的临床生物光谱识别中的潜力。
原文摘要 · Abstract (English)
Raman scattering is based on molecular vibration spectroscopy and provides a powerful technology for pathogenic bacteria diagnosis using the unique molecular fingerprint information of a substance. The integration of deep learning technology has significantly improved the efficiency and accuracy of intelligent Raman spectroscopy (RS) recognition. However, the current RS recognition methods based on deep neural networks still require the annotation of a large amount of spectral data, which is labor-intensive. This paper presents a novel annotation-efficient Self-Calibrated Dual Contrasting (SCDC) method for RS recognition that operates effectively with few or no annotation. Our core motivation is to represent the spectrum from two different perspectives in two distinct subspaces: embedding and category. The embedding perspective captures instance-level information, while the category perspective reflects category-level information. Accordingly, we have implemented a dual contrastive learning approach from two perspectives to obtain discriminative representations, which are applicable for Raman spectroscopy recognition under both unsupervised and semi-supervised learning conditions. Furthermore, a self-calibration mechanism is proposed to enhance robustness. Validation of the identification task on three large-scale bacterial Raman spectroscopy datasets demonstrates that our SCDC method achieves robust recognition performance with very few (5$\%$ or 10$\%$) or no annotations, highlighting the potential of the proposed method for biospectral identification in annotation-efficient clinical scenarios.
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