arXiv:2606.02145cs.LG2026-06

用神经微分方程只学关键反应速率,少数据也能准预测聚合过程。

Hybrid Neural Ordinary Differential Equations for Data-Efficient Polymerization Modeling with Incomplete Kinetics

论文配图:Hybrid Neural Ordinary Differential Equations for Data-Efficient Polymerization Modeling with Incomplete Kinetics
图 1 · 摘自论文原文
  • 保留物理守恒方程,仅用神经网络学习未知的自由基浓度项。
  • 仅10次测量即达RMSE 0.013,远优于纯数据模型的0.31和0.68。
  • 适合早期研发阶段数据稀缺但需可靠动力学建模的场景。

准确预测聚合动力学对工艺设计、控制与优化至关重要。纯机理模型需耗时标定部分未明确定义的动力学参数,而纯数据驱动模型则依赖大量多样数据,获取成本高,尤其在早期设计阶段。本文提出一种混合神经常微分方程(Hybrid NODE)框架,用于高效建模自由基聚合。以甲基丙烯酸甲酯(MMA)间歇聚合为例,显式保留质量守恒方程,仅通过神经网络代理学习部分表征的活性自由基浓度(决定单体消耗),而引发剂分解、链增长和终止等已知反应仍采用物理建模。在稀疏数据条件下评估该方法,训练数据仅需10次测量,采样可规则或不规则。相比离散时间前馈网络和纯数据驱动的NODE,混合NODE始终表现出更低的预测误差和更一致的外推能力。在含噪数据及未见工况的泛化测试中,混合NODE的均方根误差(RMSE)为0.013,显著优于数据驱动NODE的0.31和离散模型的0.68,证明仅学习闭合项而非全动力学即可在数据有限时实现可靠预测。

原文摘要 · Abstract (English)

Accurate prediction of polymerization dynamics is essential for process design, control, and optimization. Yet, purely mechanistic models require labor-intensive parameterization of partially characterized kinetics, while purely data-driven models demand large, diverse datasets that are costly to obtain, particularly in early-design stages. We propose a hybrid Neural Ordinary Differential Equation (NODE) framework for data-efficient modeling of free-radical polymerization. Using batch polymerization of methyl methacrylate (MMA) as a case study, the mechanistic mass balances are retained explicitly, and only the partially-characterized effective radical concentration governing monomer consumption is learned from data through a neural network surrogate, while established reactions such as initiator decomposition, propagation, and termination remain physically modeled. The hybrid NODE is evaluated against a discrete-time feedforward neural network and a purely data-driven NODE under sparse data conditions, with models trained on as few as ten measurements under both regular and irregular sampling. The hybrid NODE consistently achieves lower prediction errors and more physically consistent extrapolations than both purely data-driven baselines. In a generalization scenario with noisy data and unseen operating conditions, the hybrid NODE achieves an RMSE of 0.013, compared to 0.31 for the data-driven NODE and 0.68 for the discrete-time model, demonstrating that learning only a closure term rather than the full dynamics is sufficient for reliable prediction under limited data availability.

神经微分方程聚合建模数据效率混合建模

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