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Probabilistic Richardson Extrapolation

Chris. J. Oates, Toni Karvonen, Aretha L. Teckentrup, Marina Strocchi, Steven A. Niederer

TL;DR

This paper introduces Gauss-Richardson Extrapolation (GRE), a probabilistic framework that unifies classical Richardson extrapolation with modern multi-fidelity modelling by modeling the discretisation map $f(\mathbf{x})$ with a numerical-analysis-informed Gaussian process. By conditioning on a design of fidelities and using the conditional mean as the extrapolator, GRE achieves polynomial or exponential speed-ups to estimate the continuum limit $f(\mathbf{0})$, while providing credible intervals and thus principled uncertainty quantification. It establishes higher-order convergence guarantees under finite and infinite smoothness, develops objective and Bayesian-style experimental design for fidelity selection, and extends to unknown convergence orders, multidimensional outputs, and additional degrees of freedom. The methodology is validated on a computational cardiac model, showing practical accuracy gains under realistic budgets and offering a generalisable framework for accelerating costly simulations with quantified uncertainty. The work highlights the potential of probabilistic numerics to guide extrapolation and design decisions in high-cost simulations across scientific domains.

Abstract

For over a century, extrapolation methods have provided a powerful tool to improve the convergence order of a numerical method. However, these tools are not well-suited to modern computer codes, where multiple continua are discretised and convergence orders are not easily analysed. To address this challenge we present a probabilistic perspective on Richardson extrapolation, a point of view that unifies classical extrapolation methods with modern multi-fidelity modelling, and handles uncertain convergence orders by allowing these to be statistically estimated. The approach is developed using Gaussian processes, leading to Gauss-Richardson Extrapolation (GRE). Conditions are established under which extrapolation using the conditional mean achieves a polynomial (or even an exponential) speed-up compared to the original numerical method. Further, the probabilistic formulation unlocks the possibility of experimental design, casting the selection of fidelities as a continuous optimisation problem which can then be (approximately) solved. A case-study involving a computational cardiac model demonstrates that practical gains in accuracy can be achieved using the GRE method.

Probabilistic Richardson Extrapolation

TL;DR

This paper introduces Gauss-Richardson Extrapolation (GRE), a probabilistic framework that unifies classical Richardson extrapolation with modern multi-fidelity modelling by modeling the discretisation map with a numerical-analysis-informed Gaussian process. By conditioning on a design of fidelities and using the conditional mean as the extrapolator, GRE achieves polynomial or exponential speed-ups to estimate the continuum limit , while providing credible intervals and thus principled uncertainty quantification. It establishes higher-order convergence guarantees under finite and infinite smoothness, develops objective and Bayesian-style experimental design for fidelity selection, and extends to unknown convergence orders, multidimensional outputs, and additional degrees of freedom. The methodology is validated on a computational cardiac model, showing practical accuracy gains under realistic budgets and offering a generalisable framework for accelerating costly simulations with quantified uncertainty. The work highlights the potential of probabilistic numerics to guide extrapolation and design decisions in high-cost simulations across scientific domains.

Abstract

For over a century, extrapolation methods have provided a powerful tool to improve the convergence order of a numerical method. However, these tools are not well-suited to modern computer codes, where multiple continua are discretised and convergence orders are not easily analysed. To address this challenge we present a probabilistic perspective on Richardson extrapolation, a point of view that unifies classical extrapolation methods with modern multi-fidelity modelling, and handles uncertain convergence orders by allowing these to be statistically estimated. The approach is developed using Gaussian processes, leading to Gauss-Richardson Extrapolation (GRE). Conditions are established under which extrapolation using the conditional mean achieves a polynomial (or even an exponential) speed-up compared to the original numerical method. Further, the probabilistic formulation unlocks the possibility of experimental design, casting the selection of fidelities as a continuous optimisation problem which can then be (approximately) solved. A case-study involving a computational cardiac model demonstrates that practical gains in accuracy can be achieved using the GRE method.
Paper Structure (47 sections, 14 theorems, 84 equations, 7 figures)

This paper contains 47 sections, 14 theorems, 84 equations, 7 figures.

Key Result

Theorem 2

Let $\mathcal{X} = [\mathbf{0},\mathbf{1}] \subset \mathbb{R}^d$ and $X_n \subset \mathcal{X}$. Let $\mathcal{X}_h = [\mathbf{0},h\mathbf{1}]$ and $X_n^h = \{h \mathbf{x} : \mathbf{x} \in X_n\}$ where $h \in (0,1]$. Assume that $f \in \mathcal{H}_k(\mathcal{X})$, $b \in \pi_r(\mathcal{X})$ and $k_e whenever the box fill distance satisfies $\rho_{X_n,\mathcal{X}} \leq 1 / (\gamma_d (r + 2s))$.

Figures (7)

  • Figure 1: The numerical analysis-informed Gaussian process model, fitted to an illustrative dataset $\{f(x_i)\}_{i=1}^n$ (red circles) of size $n =5$, corresponding to the approximations produced by a finite difference method (blue solid curve) whose first-order accuracy [i.e., $b(x) = x$] was encoded into the GP. The scale $\sigma_n^2[f]$ of the uncertainty was calibrated using the method advocated in \ref{['subsec: UQ']}, while $k_e$ was taken to be a Matérn-$\frac{5}{2}$ kernel with length-scale parameter selected using quasi maximum likelihood likelihood (see \ref{['subsec: estimate order']}). Observe that point estimate $m_n[f](0)$ (black dashed curve at $x = 0$), is more accurate than that of the highest fidelity simulation from the numerical method, while the limiting quantity of interest $f(0)$ (blue star) falls within the one standard deviation prediction interval (black dotted curves at $x = 0$).
  • Figure 2: Accelerating the central difference method; \ref{['ex: finite diff']}. The left panel presents the absolute error $|f(0) - m_n^h[f](0)|$, while the right panel presents the relative error $(f(0) - m_n^h[f](0)) / \sqrt{k_n[f](0,0)}$. Classical extrapolations methods (black circles) were compared to our Gauss--Richardson Extrapolation (GRE) method, with either a Matérn (blue triangles), Wendland (red squares), or Gaussian (yellow stars) kernel. The true smoothness in this case is $s = 2$, while the legend indicates the level of smoothness assumed by the kernel. Kernel length-scale parameters were set to $\ell = 1$ and the scale estimator $\sigma_n^2[f]$ proposed in \ref{['subsec: UQ']} was used. Shaded regions in the right panel correspond to the density function of the standard normal.
  • Figure 3: Accelerating the trapezoidal method to obtain a GP Romberg method; \ref{['ex: Romberg']}. The left panel presents the absolute error $|f(0) - m_n^h[f](0)|$, while the right panel presents the relative error $(f(0) - m_n^h[f](0)) / \sqrt{k_n[f](0,0)}$. Classical extrapolations methods (black circles) were compared to our Gauss--Richardson Extrapolation (GRE) method, with either a Matérn (blue triangle), Wendland (red squares), or Gaussian (yellow stars) kernel. The true smoothness in this case is $s = 2$, while the legend indicates the level of smoothness assumed by the kernel. Kernel length-scale parameters were set to $\ell = 1$. Shaded regions in the right panel correspond to the density function of the standard normal.
  • Figure 4: Optimal experimental designs were computed, for varying total computational budgets $C$, using either a Matérn (blue triangles; $s = 0$) or Gaussian (yellow stars; $s = \infty$) kernel. Left: The setting of \ref{['ex: design 2']}, with candidate states shown as vertical dotted lines on the plot. Right: An illustration of experimental design in dimension $d = 3$, with dotted lines used to indicates the coordinates of the states that were selected.
  • Figure 5: Cardiac model: Left: Schematic indicating the veins and the apical region where spring boundary conditions were applied. Right: A subset of the mesh resolutions used in this case study. The finest resolution required $3 \times 10^7$ finite elements to be used.
  • ...and 2 more figures

Theorems & Definitions (33)

  • Remark 1: Recovering Richardson in dimension $d = 1$
  • Theorem 2: Higher-order convergence; finite smoothness
  • Remark 3: Sample efficiency compared to Richardson
  • Theorem 4: Higher-order convergence; infinite smoothness
  • Example 5: Higher-order convergence for finite difference approximation
  • Proposition 6: $p$-smooth extension
  • Corollary 7: Sufficient conditions for $p$-smooth extension in $d = 1$
  • Example 8: GP Romberg methods
  • Proposition 9: Asymptotic over-confidence is prevented
  • Example 10: Optimal experimental design in $d=1$
  • ...and 23 more