arXiv:2605.02003cs.LGcs.AI2026-05被引 2

首个大规模拉曼光谱机器学习基准,统一数据与评估标准

RamanBench: A Large-Scale Benchmark for Machine Learning on Raman Spectroscopy

论文配图:RamanBench: A Large-Scale Benchmark for Machine Learning on Raman Spectroscopy
图 1 · 摘自论文原文
  • 整合74个数据集,覆盖32.5万条光谱,支持分类与回归任务
  • 表格基础模型在多数任务中表现最佳,但无模型能跨数据集通用
  • 适合从事医疗诊断、材料科学等领域的研究者使用

机器学习已变革众多科学领域,但关键应用仍缺乏标准化基准。拉曼光谱作为一种广泛用于非侵入式分子分析的技术,其进展受限于数据碎片化、评估不一致及模型难以捕捉光谱结构等问题。我们提出RamanBench,首个大规模、可复现的拉曼光谱机器学习基准,包含标准化数据访问、评估协议与代码,并设有实时排行榜。该基准整合了74个数据集(其中16个首次发布),覆盖四个领域,共含325,668条光谱,涵盖多种实验条件下的分类与回归任务。我们在统一协议下对28种模型进行评测,包括经典方法(如PLS)、拉曼专用模型(如RamanNet)、表格基础模型(如TabPFN)及时间序列方法(如ROCKET)。表格基础模型整体表现最优,时间序列模型也保持竞争力,但无任一方法能在所有数据集上泛化,揭示出根本性差距。我们邀请社区持续贡献新方法,以加速医疗诊断、生物研究和材料科学等关键应用的发展。

原文摘要 · Abstract (English)

Machine Learning (ML) has transformed many scientific fields, yet key applications still lack standardized benchmarks. Raman spectroscopy, a widely used technique for non-invasive molecular analysis, is one such field where progress is limited by fragmented datasets, inconsistent evaluation, and models that fail to capture the structure of spectral data. We introduce RamanBench, the first large-scale, fully reproducible benchmark for ML on Raman spectroscopy, consisting of streamlined data access, evaluation protocols and code, as well as a live leaderboard. It unifies 74 datasets (including 16 first released with this benchmark) across four domains, comprising 325,668 spectra and spanning classification and regression tasks under diverse experimental conditions. We benchmark 28 models under a standardized protocol, including classical methods (e.g., PLS), Raman-specific (e.g., RamanNet), Tabular Foundation Model (TFM) (e.g., TabPFN), and time-series approaches (e.g., ROCKET). TFM consistently outperform domain-specific and gradient boosting baselines, while time-series models remain competitive. However, no method generalizes across datasets, revealing a fundamental gap. Therefore, we invite the community to contribute new approaches to our living benchmark, with the potential to accelerate advances in critical applications such as medical diagnostics, biological research, and materials science.

拉曼光谱机器学习基准测试表格模型

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