arXiv:2507.23600cs.LGcs.CE2025-07被引 1

用能量模型自动发现信号分解的最少组分,解决传统方法需手动指定成分数的问题。

EB-gMCR: Energy-Based Generative Modeling for Signal Unmixing and Multivariate Curve Resolution

  • 将信号分解重构转化为生成建模,通过能量函数自动确定最优成分数
  • 在256组分合成数据上噪声20dB时成分数误差<5%,30dB时几乎精确恢复
  • 适用于固定模式信号分解,可灵活接入非负性等先验知识

信号解混分析将混合数据分解为基本模式,在化学与生物研究中广泛应用。多变量曲线分辨(MCR)作为其分支,可分离出基模式及其浓度,对理解组成至关重要。经典MCR通常以矩阵分解(MF)形式建模,需用户预设成分数量,而真实数据中该值常未知。当数据规模或成分数增加时,现有方法可扩展性显著受限。本文将MCR重构为数据生成过程(gMCR),提出基于能量的求解器EB-gMCR,能自动发现最小成分集及其浓度,实现高保真重建。在含最多256个成分的合成基准测试中,噪声20dB时成分数恢复误差小于5%,30dB时近乎精确;在两个公开光谱数据集上,成功识别正确成分数,并优于基于MF的MCR方法(如NMF、ICA、MCR-ALS)。EB-gMCR适用于成分模式固定的信号解混任务,域先验(如非负性、非线性混合)可作为即插即用模块集成,无需修改核心选择学习步骤。源码已公开于https://github.com/b05611038/ebgmcr_solver。

原文摘要 · Abstract (English)

Signal unmixing analysis decomposes data into basic patterns and is widely applied in chemical and biological research. Multivariate curve resolution (MCR), a branch of signal unmixing, separates mixed signals into components (base patterns) and their concentrations (intensity), playing a key role in understanding composition. Classical MCR is typically framed as matrix factorization (MF) and requires a user-specified number of components, usually unknown in real data. Once data or component number increases, the scalability of these MCR approaches face significant challenges. This study reformulates MCR as a data generative process (gMCR), and introduces an Energy-Based solver, EB-gMCR, that automatically discovers the smallest component set and their concentrations for reconstructing the mixed signals faithfully. On synthetic benchmarks with up to 256 components, EB-gMCR attains high reconstruction fidelity and recovers the component count within 5% at 20dB noise and near-exact at 30dB. On two public spectral datasets, it identifies the correct component count and improves component separation over MF-based MCR approaches (NMF variants, ICA, MCR-ALS). EB-gMCR is a general solver for fixed-pattern signal unmixing (components remain invariant across mixtures). Domain priors (non-negativity, nonlinear mixing) enter as plug-in modules, enabling adaptation to new instruments or domains without altering the core selection learning step. The source code is available at https://github.com/b05611038/ebgmcr_solver.

信号解混生成模型能量模型成分分析

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