arXiv subjects

Ingo Steinwart

Publications and source records attributed to Ingo Steinwart.

At least 19 recordsLinked to original sources

arXiv2026

Self-Regularized Learning Methods

We introduce a general framework for analyzing learning algorithms based on the notion of self-regularization, which captures implicit complexity control without requiring explicit regularization. This is motivated by previous observations that many algorithms, such as gradient-descent based learning, exhibit implicit regularization. In a nutshell, for a self-regularized algorithm the complexity of the predictor is inherently controlled by that of the simplest comparator achieving the same empirical risk. This framework is sufficiently rich to cover both classical regularized empirical risk minimization and gradient descent. Building on self-regularization, we provide a thorough statistical analysis of such algorithms including minmax-optimal rates, where it suffices to show that the algorithm is self-regularized -- all further requirements stem from the learning problem itself. Finally, we discuss the problem of data-dependent hyperparameter selection, providing a general result which yields minmax-optimal rates up to a double logarithmic factor and covers data-driven early stopping for RKHS-based gradient descent.

stat.ML↗

arXiv2026

When does a Gaussian process have its paths in a reproducing kernel Hilbert space?

We investigate for which Gaussian processes there do or do not exist reproducing kernel Hilbert spaces (RKHSs) that contain almost all of their paths. In particular, we establish a new result that makes it possible to exclude the existence of such RKHSs in many cases. Moreover, we combine this negative result with some known techniques to establish positive results. Here it turns out that for many classical families of Gaussian processes we can fully characterize for which members of these families there exist RKHSs containing the paths. Similar characterizations are obtained for Gaussian processes, for which the RKHSs of their covariance functions are Sobolev spaces or Sobolev spaces of mixed smoothness.

math.PR↗

arXiv2025

Nonparametric Instrumental Variable Regression with Observed Covariates

We study the problem of nonparametric instrumental variable regression with observed covariates, which we refer to as NPIV-O. Compared with standard nonparametric instrumental variable regression (NPIV), the additional observed covariates facilitate causal identification and enables heterogeneous causal effect estimation. However, the presence of observed covariates introduces two challenges for its theoretical analysis. First, it induces a partial identity structure, which renders previous NPIV analyses - based on measures of ill-posedness, stability conditions, or link conditions - inapplicable. Second, it imposes anisotropic smoothness on the structural function. To address the first challenge, we introduce a novel Fourier measure of partial smoothing; for the second challenge, we extend the existing kernel 2SLS instrumental variable algorithm with observed covariates, termed KIV-O, to incorporate Gaussian kernel lengthscales adaptive to the anisotropic smoothness. We prove upper $L^2$-learning rates for KIV-O and the first $L^2$-minimax lower learning rates for NPIV-O. Both rates interpolate between known optimal rates of NPIV and nonparametric regression (NPR). Interestingly, we identify a gap between our upper and lower bounds, which arises from the choice of kernel lengthscales tuned to minimize a projected risk. Our theoretical analysis also applies to proximal causal inference, an emerging framework for causal effect estimation that shares the same conditional moment restriction as NPIV-O.

stat.ML↗

arXiv2025

Convergence Rates for Realizations of Gaussian Random Variables

This paper investigates the approximation of Gaussian random variables in Banach spaces, focusing on the high-probability bounds for the approximation of Gaussian random variables using finitely many observations. We derive non-asymptotic error bounds for the approximation of a Gaussian process $ X $ by its conditional expectation, given finitely many linear functionals. Specifically, we quantify the difference between the covariance of $ X $ and its finite-dimensional approximation, establishing a direct relationship between the quality of the covariance approximation and the convergence of the process in the Banach space norm. Our approach avoids the reliance on spectral methods or eigenfunction expansions commonly used in Hilbert space settings, and instead uses finite, linear observations. This makes our result particularly suitable for practical applications in nonparametric statistics, machine learning, and Bayesian inference.

math.ST↗

arXiv2025

Spectral representations of interpolation spaces of reproducing kernel Hilbert spaces

In statistical learning theory, interpolation spaces of the form $[\mathrm{L}^2,H]_{\theta,r}$, where $H$ is a reproducing kernel Hilbert space, are in widespread use. So far, however, they are only well understood for fine index $r=2$. We generalise existing results from $r=2$ to $1 \leq r \leq \infty$. In particular, we present a spectral decomposition of such spaces, analyse their embedding properties, and describe connections to the theory of Banach spaces of functions. Additionally, we present example applications of our results to regularisation error estimation in statistical learning.

math.FA↗

arXiv2025

Conditioning of Banach Space Valued Gaussian Random Variables: An Approximation Approach Based on Martingales

We investigate the conditional distributions of two Banach space valued, jointly Gaussian random variables. In particular, we show that these conditional distributions are again Gaussian and that their means and covariances can be determined by a general finite dimensional approximation scheme. Here, it turns out that the covariance operators occurring in this scheme converge with respect to the nuclear norm and that the conditional probabilities converge weakly. Furthermore, we discuss how our approximation scheme can be implemented in several classes of important Banach spaces such as (reproducing kernel) Hilbert spaces, spaces of continuous functions, and other spaces consisting of functions. As an example, we then apply our general results to the case of continuous Gaussian processes that are conditioned to partial but infinite observations of their paths. Here we show that conditioning on sufficiently rich, increasing sets of finitely many observations leads to consistent approximations, that is, both the mean and covariance functions converge uniformly and the conditional probabilities converge weakly. Moreover, we discuss how these results improve our understanding of the popular Gaussian processes for machine learning. From a technical perspective our results are based upon a Banach space valued martingale approach for regular conditional probabilities.

math.PR↗

arXiv2025

Convergence Analysis of a Greedy Algorithm for Conditioning Gaussian Random Variables

In the context of Gaussian conditioning, greedy algorithms iteratively select the most informative measurements, given an observed Gaussian random variable. However, the convergence analysis for conditioning Gaussian random variables remains an open problem. We adress this by introducing an operator $M$ that allows us to transfer convergence rates of the observed Gaussian random variable approximation onto the conditional Gaussian random variable. Furthermore we apply greedy methods from approximation theory to obtain convergence rates. These greedy methods have already demonstrated optimal convergence rates within the setting of kernel based function approximation. In this paper, we establish an upper bound on the convergence rates concerning the norm of the approximation error of the conditional covariance operator.

math.ST↗

arXiv2025

Better by Default: Strong Pre-Tuned MLPs and Boosted Trees on Tabular Data

For classification and regression on tabular data, the dominance of gradient-boosted decision trees (GBDTs) has recently been challenged by often much slower deep learning methods with extensive hyperparameter tuning. We address this discrepancy by introducing (a) RealMLP, an improved multilayer perceptron (MLP), and (b) strong meta-tuned default parameters for GBDTs and RealMLP. We tune RealMLP and the default parameters on a meta-train benchmark with 118 datasets and compare them to hyperparameter-optimized versions on a disjoint meta-test benchmark with 90 datasets, as well as the GBDT-friendly benchmark by Grinsztajn et al. (2022). Our benchmark results on medium-to-large tabular datasets (1K--500K samples) show that RealMLP offers a favorable time-accuracy tradeoff compared to other neural baselines and is competitive with GBDTs in terms of benchmark scores. Moreover, a combination of RealMLP and GBDTs with improved default parameters can achieve excellent results without hyperparameter tuning. Finally, we demonstrate that some of RealMLP's improvements can also considerably improve the performance of TabR with default parameters.

cs.LG↗

arXiv2024

Mind the spikes: Benign overfitting of kernels and neural networks in fixed dimension

The success of over-parameterized neural networks trained to near-zero training error has caused great interest in the phenomenon of benign overfitting, where estimators are statistically consistent even though they interpolate noisy training data. While benign overfitting in fixed dimension has been established for some learning methods, current literature suggests that for regression with typical kernel methods and wide neural networks, benign overfitting requires a high-dimensional setting where the dimension grows with the sample size. In this paper, we show that the smoothness of the estimators, and not the dimension, is the key: benign overfitting is possible if and only if the estimator's derivatives are large enough. We generalize existing inconsistency results to non-interpolating models and more kernels to show that benign overfitting with moderate derivatives is impossible in fixed dimension. Conversely, we show that rate-optimal benign overfitting is possible for regression with a sequence of spiky-smooth kernels with large derivatives. Using neural tangent kernels, we translate our results to wide neural networks. We prove that while infinite-width networks do not overfit benignly with the ReLU activation, this can be fixed by adding small high-frequency fluctuations to the activation function. Our experiments verify that such neural networks, while overfitting, can indeed generalize well even on low-dimensional data sets.

stat.ML↗

arXiv2024

Physics-Informed Gaussian Process Regression Generalizes Linear PDE Solvers

Linear partial differential equations (PDEs) are an important, widely applied class of mechanistic models, describing physical processes such as heat transfer, electromagnetism, and wave propagation. In practice, specialized numerical methods based on discretization are used to solve PDEs. They generally use an estimate of the unknown model parameters and, if available, physical measurements for initialization. Such solvers are often embedded into larger scientific models with a downstream application and thus error quantification plays a key role. However, by ignoring parameter and measurement uncertainty, classical PDE solvers may fail to produce consistent estimates of their inherent approximation error. In this work, we approach this problem in a principled fashion by interpreting solving linear PDEs as physics-informed Gaussian process (GP) regression. Our framework is based on a key generalization of the Gaussian process inference theorem to observations made via an arbitrary bounded linear operator. Crucially, this probabilistic viewpoint allows to (1) quantify the inherent discretization error; (2) propagate uncertainty about the model parameters to the solution; and (3) condition on noisy measurements. Demonstrating the strength of this formulation, we prove that it strictly generalizes methods of weighted residuals, a central class of PDE solvers including collocation, finite volume, pseudospectral, and (generalized) Galerkin methods such as finite element and spectral methods. This class can thus be directly equipped with a structured error estimate. In summary, our results enable the seamless integration of mechanistic models as modular building blocks into probabilistic models by blurring the boundaries between numerical analysis and Bayesian inference.

cs.LG↗

arXiv2024

Which Spaces can be Embedded in Reproducing Kernel Hilbert Spaces?

Given a Banach space $E$ consisting of functions, we ask whether there exists a reproducing kernel Hilbert space $H$ with bounded kernel such that $E\subset H$. More generally, we consider the question, whether for a given Banach space consisting of functions $F$ with $E\subset F$, there exists an intermediate reproducing kernel Hilbert space $E\subset H\subset F$. We provide both sufficient and necessary conditions for this to hold. Moreover, we show that for typical classes of function spaces described by smoothness there is a strong dependence on the underlying dimension: the smoothness $s$ required for the space $E$ needs to grow \emph{proportional} to the dimension $d$ in order to allow for an intermediate reproducing kernel Hilbert space $H$.

math.FA↗

arXiv2023

A Framework and Benchmark for Deep Batch Active Learning for Regression

The acquisition of labels for supervised learning can be expensive. To improve the sample efficiency of neural network regression, we study active learning methods that adaptively select batches of unlabeled data for labeling. We present a framework for constructing such methods out of (network-dependent) base kernels, kernel transformations, and selection methods. Our framework encompasses many existing Bayesian methods based on Gaussian process approximations of neural networks as well as non-Bayesian methods. Additionally, we propose to replace the commonly used last-layer features with sketched finite-width neural tangent kernels and to combine them with a novel clustering method. To evaluate different methods, we introduce an open-source benchmark consisting of 15 large tabular regression data sets. Our proposed method outperforms the state-of-the-art on our benchmark, scales to large data sets, and works out-of-the-box without adjusting the network architecture or training code. We provide open-source code that includes efficient implementations of all kernels, kernel transformations, and selection methods, and can be used for reproducing our results.

stat.ML↗

arXiv2022

SOSP: Efficiently Capturing Global Correlations by Second-Order Structured Pruning

Pruning neural networks reduces inference time and memory costs. On standard hardware, these benefits will be especially prominent if coarse-grained structures, like feature maps, are pruned. We devise two novel saliency-based methods for second-order structured pruning (SOSP) which include correlations among all structures and layers. Our main method SOSP-H employs an innovative second-order approximation, which enables saliency evaluations by fast Hessian-vector products. SOSP-H thereby scales like a first-order method despite taking into account the full Hessian. We validate SOSP-H by comparing it to our second method SOSP-I that uses a well-established Hessian approximation, and to numerous state-of-the-art methods. While SOSP-H performs on par or better in terms of accuracy, it has clear advantages in terms of scalability and efficiency. This allowed us to scale SOSP-H to large-scale vision tasks, even though it captures correlations across all layers of the network. To underscore the global nature of our pruning methods, we evaluate their performance not only by removing structures from a pretrained network, but also by detecting architectural bottlenecks. We show that our algorithms allow to systematically reveal architectural bottlenecks, which we then remove to further increase the accuracy of the networks.

cs.LG↗

arXiv2022

Which Minimizer Does My Neural Network Converge To?

The loss surface of an overparameterized neural network (NN) possesses many global minima of zero training error. We explain how common variants of the standard NN training procedure change the minimizer obtained. First, we make explicit how the size of the initialization of a strongly overparameterized NN affects the minimizer and can deteriorate its final test performance. We propose a strategy to limit this effect. Then, we demonstrate that for adaptive optimization such as AdaGrad, the obtained minimizer generally differs from the gradient descent (GD) minimizer. This adaptive minimizer is changed further by stochastic mini-batch training, even though in the non-adaptive case, GD and stochastic GD result in essentially the same minimizer. Lastly, we explain that these effects remain relevant for less overparameterized NNs. While overparameterization has its benefits, our work highlights that it induces sources of error absent from underparameterized models.

stat.ML↗

arXiv2022

Utilizing Expert Features for Contrastive Learning of Time-Series Representations

We present an approach that incorporates expert knowledge for time-series representation learning. Our method employs expert features to replace the commonly used data transformations in previous contrastive learning approaches. We do this since time-series data frequently stems from the industrial or medical field where expert features are often available from domain experts, while transformations are generally elusive for time-series data. We start by proposing two properties that useful time-series representations should fulfill and show that current representation learning approaches do not ensure these properties. We therefore devise ExpCLR, a novel contrastive learning approach built on an objective that utilizes expert features to encourage both properties for the learned representation. Finally, we demonstrate on three real-world time-series datasets that ExpCLR surpasses several state-of-the-art methods for both unsupervised and semi-supervised representation learning.

cs.LG↗

arXiv2022

Training Two-Layer ReLU Networks with Gradient Descent is Inconsistent

We prove that two-layer (Leaky)ReLU networks initialized by e.g. the widely used method proposed by He et al. (2015) and trained using gradient descent on a least-squares loss are not universally consistent. Specifically, we describe a large class of one-dimensional data-generating distributions for which, with high probability, gradient descent only finds a bad local minimum of the optimization landscape, since it is unable to move the biases far away from their initialization at zero. It turns out that in these cases, the found network essentially performs linear regression even if the target function is non-linear. We further provide numerical evidence that this happens in practical situations, for some multi-dimensional distributions and that stochastic gradient descent exhibits similar behavior. We also provide empirical results on how the choice of initialization and optimizer can influence this behavior.

stat.ML↗

arXiv2021

Adaptive Clustering Using Kernel Density Estimators

We derive and analyze a generic, recursive algorithm for estimating all splits in a finite cluster tree as well as the corresponding clusters. We further investigate statistical properties of this generic clustering algorithm when it receives level set estimates from a kernel density estimator. In particular, we derive finite sample guarantees, consistency, rates of convergence, and an adaptive data-driven strategy for choosing the kernel bandwidth. For these results we do not need continuity assumptions on the density such as Hölder continuity, but only require intuitive geometric assumptions of non-parametric nature.

stat.ML↗

arXiv2021

Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments

Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the simultaneous training of NNs on energies and forces, which are a prerequisite for, e.g., molecular dynamics simulations, can be demanding. In this work, we present an improved NN architecture based on the previous GM-NN model [V. Zaverkin and J. Kästner, J. Chem. Theory Comput. 16, 5410-5421 (2020)], which shows an improved prediction accuracy and considerably reduced training times. Moreover, we extend the applicability of Gaussian moment-based interatomic potentials to periodic systems and demonstrate the overall excellent transferability and robustness of the respective models. The fast training by the improved methodology is a pre-requisite for training-heavy workflows such as active learning or learning-on-the-fly.

physics.comp-ph↗