用随机初始化的多个模型集成,提升时变偏微分方程预测精度。
Enhanced accuracy through ensembling of randomly initialized auto-regressive models for time-dependent PDEs
- 并行训练多个随机初始化的自回归模型,推理时集成其输出。
- 在三个物理系统中,长期预测误差显著低于单个模型。
- 仅需少量初始时间步,推理速度远超传统数值求解器。
受偏微分方程(PDE)控制的系统需要计算量大的数值求解器来预测时空场演化。尽管机器学习(ML)代理模型可提供更快的解决方案,但基于ML模型的自回归推理存在误差随预测步骤累积的问题,限制了其长期准确性。本文提出一种深度集成框架:多个具有随机权重初始化的ML代理模型并行训练,并在推理阶段进行聚合。该方法利用模型预测的多样性缓解误差传播,同时保留自回归策略对系统时变关系的建模能力。我们在三个由PDE驱动的动力系统上验证该框架——异质微结构中的应力演化、Gray-Scott反应-扩散系统以及行星尺度浅水系统,结果表明其在长时间预测中误差累积显著减少。关键优势在于仅需少数时间步输入,即可实现完整轨迹预测,推理时间远快于数值求解器。结果凸显了集成方法在多种物理系统中的鲁棒性,展现了其作为高效且精确的传统求解器替代方案的潜力。代码已公开于GitHub。
原文摘要 · Abstract (English)
Systems governed by partial differential equations (PDEs) require computationally intensive numerical solvers to predict spatiotemporal field evolution. While machine learning (ML) surrogates offer faster solutions, autoregressive inference with ML models suffer from error accumulation over successive predictions, limiting their long-term accuracy. We propose a deep ensemble framework to address this challenge, where multiple ML surrogate models with random weight initializations are trained in parallel and aggregated during inference. This approach leverages the diversity of model predictions to mitigate error propagation while retaining the autoregressive strategies ability to capture the system's time dependent relations. We validate the framework on three PDE-driven dynamical systems - stress evolution in heterogeneous microstructures, Gray-Scott reaction-diffusion, and planetary-scale shallow water system - demonstrating consistent reduction in error accumulation over time compared to individual models. Critically, the method requires only a few time steps as input, enabling full trajectory predictions with inference times significantly faster than numerical solvers. Our results highlight the robustness of ensemble methods in diverse physical systems and their potential as efficient and accurate alternatives to traditional solvers. The codes for this work are available on GitHub (https://github.com/Graham-Brady-Research-Group/AutoregressiveEnsemble_SpatioTemporal_Evolution).
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