用数据重参数化方法让高斯过程更好拟合刚性微分方程解。

Stiff ordinary differential equations (ODEs) play an important role in many scientific and engineering applications. Often, the dependence of the solution of the ODE on additional parameters is of interest, e.g.\ when dealing with uncertainty quantification or design optimization. Directly studying this dependence can quickly become too computationally expensive, such that cheaper surrogate models approximating the solution are of interest. One popular class of surrogate models are Gaussian processes (GPs). They perform well when approximating stationary functions, functions which have a similar level of variation along any given parameter direction, however solutions to stiff ODEs are often characterized by a mixture of regions of rapid and slow variation along the time axis and when dealing with such nonstationary functions, GP performance frequently degrades drastically. We therefore aim to reparameterize stiff ODE solutions based on the available data, to make them appear more stationary and hence recover good GP performance. This approach comes with minimal computational overhead and requires no internal changes to the GP implementation, as it can be seen as a separate preprocessing step. We illustrate the achieved benefits using multiple examples.