用元学习提升高维微分方程反演精度,少数据也能准推参数。
Meta-Inverse Physics-Informed Neural Networks for High-Dimensional Ordinary Differential Equations
- 将反演问题拆成元学习+任务优化两阶段,降低参数搜索空间。
- 在33个耦合微分方程的药代动力学模型中,仅用少量观测即可恢复被遮蔽参数。
- 适合临床数据稀疏、机制不全的生物医学建模场景。
求解由高维耦合常微分方程(ODEs)描述的动力系统中的反问题,是科学机器学习中的普遍挑战。在真实应用中,研究者常需在物理机制部分已知、观测稀疏且仅限特定通道的情况下,推断未知参数或建模未知动态。尽管物理信息神经网络(PINNs)适用于部分可观测下的反演,但现有方法多依赖任务特定联合优化,存在优化困难与泛化差的问题。本文提出元逆物理信息神经网络(MI-PINN),将反演建模重构为两阶段元学习问题:首先跨任务学习物理感知表征,再固定该表征,仅优化任务特定未知量。此两阶段设计显著降低参数搜索维度,提升样本效率并实现精准推断。针对高维ODE系统常见的多尺度动态,进一步引入基于自适应聚类的多分支学习方案。实验在含最多33个耦合方程的全身生理药代动力学(PBPK)模型上验证,覆盖对乙酰氨基酚与茶碱在静脉及口服给药场景。结果表明,即使观测有限,MI-PINN仍可准确恢复被遮蔽的药动学参数并重建缺失的机理项。
原文摘要 · Abstract (English)
Solving inverse problems in dynamical systems governed by high-dimensional coupled ordinary differential equations (ODEs) is a ubiquitous challenge in scientific machine learning. In many real-world applications, researchers seek to uncover unknown parameters or model unknown dynamics even as the underlying physics is only partially characterized, and observations are sparse and limited to specific measurable channels. While physics-informed neural networks (PINNs) are ideal for inverse inference under partial observability, existing PINNs typically rely on task-specific joint optimization, which suffers from optimization difficulties and poor generalization. In this paper, we propose a meta-inverse physics-informed neural network (MI-PINN) that reformulates inverse modeling as a two-stage meta-learning problem. MI-PINN first learns a physics-aware representation across multiple tasks, and then performs inverse modeling by optimizing task-specific unknowns while keeping the learned representation fixed. This two-stage formulation significantly reduces the parameter search dimension, thereby improving sample efficiency and enabling accurate inference. To handle multi-scale dynamics common in these high-dimensional ODE systems, we further introduce an adaptive clustering-based multi-branch learning scheme. We demonstrate the effectiveness of MI-PINN on whole-body physiologically based pharmacokinetic (PBPK) models with up to 33 coupled ODEs, using paracetamol and theophylline under intravenous and oral dosing scenarios. Experimental results show that MI-PINN enables accurate recovery of masked kinetic parameters and reconstruction of missing mechanistic terms despite limited clinical observations.
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