Dirichlet-to-Neumann maps enable the coupling of multiphysics simulations across computational subdomains by ensuring continuity of state variables and fluxes at artificial interfaces. We present a novel method for learning Dirichlet-to-Neumann maps on graphs using Gaussian processes, specifically for problems where the data obey a conservation constraint from an underlying partial differential equation. Our approach combines discrete exterior calculus and nonlinear optimal recovery to infer relationships between vertex and edge values. This framework yields data-driven predictions with uncertainty quantification across the entire graph, even when observations are limited to a subset of vertices and edges. By optimizing over the reproducing kernel Hilbert space norm while applying a maximum likelihood estimation penalty on kernel complexity, our method ensures that the resulting surrogate strictly enforces conservation laws without overfitting. We demonstrate our method on two representative applications: subsurface fracture networks and arterial blood flow. Our results show that the method maintains high accuracy and well-calibrated uncertainty estimates even under severe data scarcity, highlighting its potential for scientific applications where limited data and reliable uncertainty quantification are critical.

A fundamental problem in statistics and machine learning is to estimate a function $f$ from possibly noisy observations of its point samples. The goal is to design a numerical algorithm to construct an approximation $\hat f$ to $f$ in a prescribed norm that asymptotically achieves the best possible error (as a function of the number $m$ of observations and the variance $\sigma^2$ of the noise). This problem has received considerable attention in both nonparametric statistics (noisy observations) and optimal recovery (noiseless observations). Quantitative bounds require assumptions on $f$, known as model class assumptions. Classical results assume that $f$ is in the unit ball of a Besov space. In nonparametric statistics, the best possible performance of an algorithm for finding $\hat f$ is known as the minimax rate and has been studied in this setting under the assumption that the noise is Gaussian. In optimal recovery, the best possible performance of an algorithm is known as the optimal recovery rate and has also been determined in this setting. While one would expect that the minimax rate recovers the optimal recovery rate when the noise level $\sigma$ tends to zero, it turns out that the current results on minimax rates do not carefully determine the dependence on $\sigma$ and the limit cannot be taken. This paper handles this issue and determines the noise-level-aware (NLA) minimax rates for Besov classes when error is measured in an $L_q$-norm with matching upper and lower bounds. The end result is a reconciliation between minimax rates and optimal recovery rates. The NLA minimax rate continuously depends on the noise level and recovers the optimal recovery rate when $\sigma$ tends to zero.

This paper studies the problem of learning an unknown function $f$ from given data about $f$. The learning problem is to give an approximation $\hat f$ to $f$ that predicts the values of $f$ away from the data. There are numerous settings for this learning problem depending on (i) what additional information we have about $f$ (known as a model class assumption), (ii) how we measure the accuracy of how well $\hat f$ predicts $f$, (iii) what is known about the data and data sites, (iv) whether the data observations are polluted by noise. A mathematical description of the optimal performance possible (the smallest possible error of recovery) is known in the presence of a model class assumption. Under standard model class assumptions, it is shown in this paper that a near optimal $\hat f$ can be found by solving a certain discrete over-parameterized optimization problem with a penalty term. Here, near optimal means that the error is bounded by a fixed constant times the optimal error. This explains the advantage of over-parameterization which is commonly used in modern machine learning. The main results of this paper prove that over-parameterized learning with an appropriate loss function gives a near optimal approximation $\hat f$ of the function $f$ from which the data is collected. Quantitative bounds are given for how much over-parameterization needs to be employed and how the penalization needs to be scaled in order to guarantee a near optimal recovery of $f$. An extension of these results to the case where the data is polluted by additive deterministic noise is also given.

The notion of generalization in classical Statistical Learning is often attached to the postulate that data points are independent and identically distributed (IID) random variables. While relevant in many applications, this postulate may not hold in general, encouraging the development of learning frameworks that are robust to non-IID data. In this work, we consider the regression problem from an Optimal Recovery perspective. Relying on a model assumption comparable to choosing a hypothesis class, a learner aims at minimizing the worst-case error, without recourse to any probabilistic assumption on the data. We first develop a semidefinite program for calculating the worst-case error of any recovery map in finite-dimensional Hilbert spaces. Then, for any Hilbert space, we show that Optimal Recovery provides a formula which is user-friendly from an algorithmic point-of-view, as long as the hypothesis class is linear. Interestingly, this formula coincides with kernel ridgeless regression in some cases, proving that minimizing the average error and worst-case error can yield the same solution. We provide numerical experiments in support of our theoretical findings.

The prediction of chaotic systems from time-series (initially investigated in [13]) has been investigated from the regression perspectives of support vector machines [29, 28], reservoir computing [35, 25], deep feed-forward artificial neural networks (ANN), and recurrent neural networks with long short-term memory (RNN-LSTM) [11, 12, 10, 37]. Reservoir computing was observed to be efficient for predictions but not very accurate for estimating Lyapunov exponents. On the other hand, RNN-LSTM were observed to be accurate for estimating Lyapunov exponents but not as good as reservoir computing for predictions (see [14] for a survey). Although Reproducing Kernel Hilbert Spaces (RKHS) [16] have provided strong mathematical foundations for analyzing dynamical systems [5, 6, 8, 20, 7, 18, 4, 23, 24, 22, 2], the accuracy of these emulators depends on the kernel and the problem of selecting a good kernel has received less attention. We investigate Kernel Flows [31] (KF) as a generic tool for selecting the kernel used to learn chaotic dynamical systems.