arXiv:2512.10457cs.LGstat.ML2025-12

用物理模型+机器学习,精准预测渗透通量并量化不确定性。

Hybrid Physics-ML Model for Forward Osmosis Flux with Complete Uncertainty Quantification

  • 用物理模型残差训练高斯过程回归,融合物理规律与数据驱动。
  • 仅120个数据点即达0.26%的平均误差,决定系数高达0.999。
  • 完整不确定性分解,适合需要可靠预测的工业仿真与数字孪生。

前进式渗透(FO)是一种低能耗膜分离技术,但其水通量(Jw)的准确建模仍面临挑战,源于复杂的内部传质机制。传统机理模型难以应对经验参数的变异性,而纯数据驱动模型缺乏物理一致性及严谨的不确定性量化(UQ)。本文提出一种新型鲁棒混合物理-机器学习框架,采用高斯过程回归(GPR)实现高精度、带不确定性的Jw预测。核心创新在于将GPR训练在详细非线性物理模型预测值(Jw_physical)与实验水通量(Jw_actual)的残差上。关键在于,通过分解总预测方差(sigma2_total)为模型不确定性(认知型,来自GPR后验方差)和输入不确定性(随机型,通过多变量相关输入的Delta方法解析传播),实现了完整的不确定性量化。利用GPR在小样本下的优势,模型仅用120个数据点训练,就在独立测试集上达到0.26%的平均绝对百分比误差(MAPE)和0.999的决定系数(R²),验证了其作为先进FO过程优化与数字孪生开发的可靠代理模型能力。

原文摘要 · Abstract (English)

Forward Osmosis (FO) is a promising low-energy membrane separation technology, but challenges in accurately modelling its water flux (Jw) persist due to complex internal mass transfer phenomena. Traditional mechanistic models struggle with empirical parameter variability, while purely data-driven models lack physical consistency and rigorous uncertainty quantification (UQ). This study introduces a novel Robust Hybrid Physics-ML framework employing Gaussian Process Regression (GPR) for highly accurate, uncertainty-aware Jw prediction. The core innovation lies in training the GPR on the residual error between the detailed, non-linear FO physical model prediction (Jw_physical) and the experimental water flux (Jw_actual). Crucially, we implement a full UQ methodology by decomposing the total predictive variance (sigma2_total) into model uncertainty (epistemic, from GPR's posterior variance) and input uncertainty (aleatoric, analytically propagated via the Delta method for multi-variate correlated inputs). Leveraging the inherent strength of GPR in low-data regimes, the model, trained on a meagre 120 data points, achieved a state-of-the-art Mean Absolute Percentage Error (MAPE) of 0.26% and an R2 of 0.999 on the independent test data, validating a truly robust and reliable surrogate model for advanced FO process optimization and digital twin development.

混合模型不确定性量化膜分离高斯过程

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