arXiv:2608.00852cs.LG2026-08

无需重新训练,HyperODE可跨不同微分方程模型快速模拟与参数推断。

HyperODE: Zero-Shot Surrogate for Simulation and Inference of Dynamical Systems

论文配图:HyperODE: Zero-Shot Surrogate for Simulation and Inference of Dynamical Systems
图 1 · 摘自论文原文
  • 将微分方程结构映射为超图,解耦系统交互形式与神经网络架构。
  • 在未见系统上单次前向传播即生成校准的分位数轨迹区间,性能媲美专用模型。
  • 适用于破坏质量守恒或受外部扰动的系统,适合需快速参数反演的场景。

理解与控制复杂动态系统常需在广阔的参数空间中执行数千次数值模拟,耗时严重。机器学习代理模型可显著加速模拟,但通常仅适用于特定模型。一旦修改微分方程(如增加生理状态或改变流行病接触网络),原有模型失效,需从头重新训练。我们提出 HyperODE,一种可在整个近似质量守恒的分室模型类中零样本运行的代理模型,无需重训。通过将常微分方程(ODE)结构映射为有向超图,HyperODE 解耦了系统相互作用的函数形式与神经网络架构。它接收以任意参数分布(通过分位数定义)表示的分室模型,并将其转化为超图,输出原始 ODE 中所有状态的轨迹分布(分位数形式)。随后,我们用此代理构建编码器,输入噪声轨迹即可在一次传递中输出原始 ODE 参数的分布,实现单步校准。在训练中未见过的家族与系统规模上,HyperODE 单次前向传播即可生成校准的分位数带,加权区间得分与覆盖率与各结构专用代理模型相当。对于逆向推断,其可在几毫秒内通过单一共享编码器完成从噪声状态轨迹的校准,性能优于现有方法。HyperODE 还扩展至不满足质量守恒的 ODE 及外部驱动情形。

原文摘要 · Abstract (English)

Understanding and controlling complex dynamical systems often requires executing thousands of numerical simulations across vast parametric landscapes, which is time-consuming. Machine learning surrogates significantly accelerate simulation by predicting state trajectories across different initializations and parameter values. However, surrogate models are specialized to one simulation model. Modifying the underlying differential equations - e.g., adding a physiological state or altering an epidemiological contact network - renders trained models obsolete and forces computationally expensive retraining from scratch. We introduce HyperODE, a surrogate capable of operating across an entire class of approximately mass-conserving compartmental models without retraining. By mapping the structure of ordinary differential equations (ODEs) into directed hypergraphs, HyperODE decouples the functional form of system interactions from the neural network architecture. HyperODE takes a compartmental model in the form of an ODE with an arbitrary parameter distribution defined through quantiles and transforms it into a hypergraph. It outputs the distribution of the trajectories for all the states in the original ODE in the form of quantiles. We then use this surrogate to build an encoder that takes a noisy trajectory and outputs a distribution over the parameters of the original ODE, thus calibrating the model in a single pass. On families and system sizes never seen in training, HyperODE produces calibrated quantile bands in a single forward pass, with weighted-interval score and coverage on par with specialized surrogates for each structure. For inverse inference, HyperODE produces calibration from noisy state trajectories in a few milliseconds with a single shared encoder, competitive with existing methods. HyperODE extends zero-shot to ODEs that break mass conservation and to external forcing.

动态系统零样本代理模型参数推断

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