arXiv:2510.06020cs.LG2025-10中稿 · AISTATS 2026被引 2

用物理规律指导神经网络,从噪声数据中恢复拉曼光谱。

RamPINN: Recovering Raman Spectra From Coherent Anti-Stokes Spectra Using Embedded Physics

  • 构建物理信息神经网络,通过双解码器分离共振与非共振信号。
  • 在真实实验数据上零样本泛化,性能远超现有方法。
  • 仅用物理损失训练即可获得良好效果,适合数据稀缺领域。

将深度学习应用于科学领域常受限于大规模训练数据的缺乏。我们认为,在知识密集型领域,既有的科学理论可作为可靠归纳偏置,即基本物理定律。本文解决从噪声相干反斯托克斯拉曼散射(CARS)测量中恢复拉曼光谱这一病态逆问题,因真实拉曼信号被主导的非共振背景所压制。提出RamPINN模型,利用双解码器架构,通过可微希尔伯特变换损失施加克雷默斯-克罗尼格因果关系,并对非共振部分施加平滑先验,实现共振与非共振信号的解耦。模型完全基于合成数据训练,展现出强大的零样本泛化能力,显著优于现有基线。此外,仅使用基于物理的损失函数而无需真实拉曼光谱标签,也能获得竞争力结果。本工作表明,正式科学规则可作为强大归纳偏置,推动数据有限科学领域的鲁棒自监督学习。

原文摘要 · Abstract (English)

Transferring the recent advancements in deep learning into scientific disciplines is hindered by the lack of the required large-scale datasets for training. We argue that in these knowledge-rich domains, the established body of scientific theory provides reliable inductive biases in the form of governing physical laws. We address the ill-posed inverse problem of recovering Raman spectra from noisy Coherent Anti-Stokes Raman Scattering (CARS) measurements, as the true Raman signal here is suppressed by a dominating non-resonant background. We propose RamPINN, a model that learns to recover Raman spectra from given CARS spectra. Our core methodological contribution is a physics-informed neural network that utilizes a dual-decoder architecture to disentangle resonant and non-resonant signals. This is done by enforcing the Kramers-Kronig causality relations via a differentiable Hilbert transform loss on the resonant and a smoothness prior on the non-resonant part of the signal. Trained entirely on synthetic data, RamPINN demonstrates strong zero-shot generalization to real-world experimental data, explicitly closing this gap and significantly outperforming existing baselines. Furthermore, we show that training with these physics-based losses alone, without access to any ground-truth Raman spectra, still yields competitive results. This work highlights a broader concept: formal scientific rules can act as a potent inductive bias, enabling robust, self-supervised learning in data-limited scientific domains.

物理信息神经网络光谱恢复自监督学习

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