We propose a modeling framework for stochastic systems based on Gaussian processes. Finite-length trajectories of the system are modeled as random vectors from a Gaussian distribution, which we call a Gaussian behavior. The proposed model naturally quantifies the uncertainty in the trajectories, yet it is simple enough to allow for tractable formulations. We relate the proposed model to existing descriptions of dynamical systems including deterministic and stochastic behaviors, and linear time-invariant (LTI) state-space models with Gaussian process and measurement noise. Gaussian behaviors can be estimated directly from observed data as the empirical sample covariance under the assumption that the measured trajectories are from independent experiments. The distribution of future outputs conditioned on inputs and past outputs provides a predictive model that can be incorporated in predictive control frameworks. We show that subspace predictive control (SPC) is a certainty-equivalence control formulation with the estimated Gaussian behavior. Furthermore, the regularized data-enabled predictive control (DeePC) method is shown to be a distributionally optimistic formulation that optimistically accounts for uncertainty in the Gaussian behavior. To mitigate the excessive optimism of DeePC, we propose a novel distributionally robust control formulation, and provide a convex reformulation allowing for efficient implementation.
Learning-based approaches are increasingly leveraged to manage and coordinate the operation of grid-edge resources in active power distribution networks. Among these, model-based techniques stand out for their superior data efficiency and robustness compared to model-free methods. However, effective model learning requires a learning-based approximator for the underlying power flow model. This study extends existing work by introducing a data-driven power flow method based on Gaussian Processes (GPs) to approximate the multiphase power flow model, by mapping net load injections to nodal voltages. Simulation results using the IEEE 123-bus and 8500-node distribution test feeders demonstrate that the trained GP model can reliably predict the nonlinear power flow solutions with minimal training data. We also conduct a comparative analysis of the training efficiency and testing performance of the proposed GP-based power flow approximator against a deep neural network-based approximator, highlighting the advantages of our data-efficient approach. Results over realistic operating conditions show that despite an 85% reduction in the training sample size (corresponding to a 92.8% improvement in training time), GP models produce a 99.9% relative reduction in mean absolute error compared to the baselines of deep neural networks.
Gaussian process (GP) models have been used in a wide range of battery applications, in which different kernels were manually selected with considerable expertise. However, to capture complex relationships in the ever-growing amount of real-world data, selecting a suitable kernel for the GP model in battery applications is increasingly challenging. In this work, we first review existing GP kernels used in battery applications and then extend an automatic kernel search method with a new base kernel and model selection criteria. The GP models with composite kernels outperform the baseline kernel in two numerical examples of battery applications, i.e., battery capacity estimation and residual load prediction. Particularly, the results indicate that the Bayesian Information Criterion may be the best model selection criterion as it achieves a good trade-off between kernel performance and computational complexity. This work should, therefore, be of value to practitioners wishing to automate their kernel search process in battery applications.
Reliable uncertainty estimates are crucial in modern machine learning. Deep Gaussian Processes (DGPs) and Deep Sigma Point Processes (DSPPs) extend GPs hierarchically, offering promising methods for uncertainty quantification grounded in Bayesian principles. However, their empirical calibration and robustness under distribution shift relative to baselines like Deep Ensembles remain understudied. This work evaluates these models on regression (CASP dataset) and classification (ESR dataset) tasks, assessing predictive performance (MAE, Accu- racy), calibration using Negative Log-Likelihood (NLL) and Expected Calibration Error (ECE), alongside robustness under various synthetic feature-level distribution shifts. Results indicate DSPPs provide strong in-distribution calibration leveraging their sigma point approximations. However, compared to Deep Ensembles, which demonstrated superior robustness in both per- formance and calibration under the tested shifts, the GP-based methods showed vulnerabilities, exhibiting particular sensitivity in the observed metrics. Our findings underscore ensembles as a robust baseline, suggesting that while deep GP methods offer good in-distribution calibration, their practical robustness under distribution shift requires careful evaluation. To facilitate reproducibility, we make our code available at https://github.com/matthjs/xai-gp.
Studies of hadron resonances and their properties are limited by the accuracy and consistency of measured datasets, which can originate from many different experiments. We have used Gaussian Processes (GP) to build interpolated datasets, including quantification of uncertainties, so that data from different sources can be used in model fitting without the need for arbitrary weighting. GPs predict values and uncertainties of observables at any kinematic point. Bayesian inference is used to optimise the hyperparameters of the GP model. We demonstrate that the GP successfully interpolates data with quantified uncertainties by comparison with generated pseudodata. We also show that this methodology can be used to investigate the consistency of data from different sources. GPs provide a robust, model-independent method for interpolating typical datasets used in hadron resonance studies, removing the limitations of arbitrary weighting in sparse datasets.
Gaussian Processes (GPs) are widely recognized as powerful non-parametric models for regression and classification. Traditional GP frameworks predominantly operate under the assumption that the inputs are either accurately known or subject to zero-mean noise. However, several real-world applications such as mobile sensors have imperfect localization, leading to inputs with biased errors. These biases can typically be estimated through measurements collected over time using, for example, Kalman filters. To avoid recomputation of the entire GP model when better estimates of the inputs used in the training data become available, we introduce a technique for updating a trained GP model to incorporate updated estimates of the inputs. By leveraging the differentiability of the mean and covariance functions derived from the squared exponential kernel, a second-order correction algorithm is developed to update the trained GP models. Precomputed Jacobians and Hessians of kernels enable real-time refinement of the mean and covariance predictions. The efficacy of the developed approach is demonstrated using two simulation studies, with error analyses revealing improvements in both predictive accuracy and uncertainty quantification.
Gaussian processes (GP) are a versatile tool in machine learning and computational science. We here consider the case of multi-output Gaussian processes (MOGP) and present low-rank approaches for efficiently computing the posterior mean of a MOGP. Starting from low-rank spatio-temporal data we consider a structured covariance function, assuming separability across space and time. This separability, in turn, gives a decomposition of the covariance matrix into a Kronecker product of individual covariance matrices. Incorporating the typical noise term to the model then requires the solution of a large-scale Stein equation for computing the posterior mean. For this, we propose efficient low-rank methods based on a combination of a LRPCG method with the Sylvester equation solver KPIK adjusted for solving Stein equations. We test the developed method on real world street network graphs by using graph filters as covariance matrices. Moreover, we propose a degree-weighted average covariance matrix, which can be employed under specific assumptions to achieve more efficient convergence.
We present Mixture of Discrete-time Gaussian Processes (MiDiGap), a novel approach for flexible policy representation and imitation learning in robot manipulation. MiDiGap enables learning from as few as five demonstrations using only camera observations and generalizes across a wide range of challenging tasks. It excels at long-horizon behaviors such as making coffee, highly constrained motions such as opening doors, dynamic actions such as scooping with a spatula, and multimodal tasks such as hanging a mug. MiDiGap learns these tasks on a CPU in less than a minute and scales linearly to large datasets. We also develop a rich suite of tools for inference-time steering using evidence such as collision signals and robot kinematic constraints. This steering enables novel generalization capabilities, including obstacle avoidance and cross-embodiment policy transfer. MiDiGap achieves state-of-the-art performance on diverse few-shot manipulation benchmarks. On constrained RLBench tasks, it improves policy success by 76 percentage points and reduces trajectory cost by 67%. On multimodal tasks, it improves policy success by 48 percentage points and increases sample efficiency by a factor of 20. In cross-embodiment transfer, it more than doubles policy success. We make the code publicly available at https://midigap.cs.uni-freiburg.de.
Bayesian optimization (BO) is a widely used method for data-driven optimization that generally relies on zeroth-order data of objective function to construct probabilistic surrogate models. These surrogates guide the exploration-exploitation process toward finding global optimum. While Gaussian processes (GPs) are commonly employed as surrogates of the unknown objective function, recent studies have highlighted the potential of Bayesian neural networks (BNNs) as scalable and flexible alternatives. Moreover, incorporating gradient observations into GPs, when available, has been shown to improve BO performance. However, the use of gradients within BNN surrogates remains unexplored. By leveraging automatic differentiation, gradient information can be seamlessly integrated into BNN training, resulting in more informative surrogates for BO. We propose a gradient-informed loss function for BNN training, effectively augmenting function observations with local gradient information. The effectiveness of this approach is demonstrated on well-known benchmarks in terms of improved BNN predictions and faster BO convergence as the number of decision variables increases.
Deep learning-based trajectory prediction models have demonstrated promising capabilities in capturing complex interactions. However, their out-of-distribution generalization remains a significant challenge, particularly due to unbalanced data and a lack of enough data and diversity to ensure robustness and calibration. To address this, we propose SHIFT (Spectral Heteroscedastic Informed Forecasting for Trajectories), a novel framework that uniquely combines well-calibrated uncertainty modeling with informative priors derived through automated rule extraction. SHIFT reformulates trajectory prediction as a classification task and employs heteroscedastic spectral-normalized Gaussian processes to effectively disentangle epistemic and aleatoric uncertainties. We learn informative priors from training labels, which are automatically generated from natural language driving rules, such as stop rules and drivability constraints, using a retrieval-augmented generation framework powered by a large language model. Extensive evaluations over the nuScenes dataset, including challenging low-data and cross-location scenarios, demonstrate that SHIFT outperforms state-of-the-art methods, achieving substantial gains in uncertainty calibration and displacement metrics. In particular, our model excels in complex scenarios, such as intersections, where uncertainty is inherently higher. Project page: https://kumarmanas.github.io/SHIFT/.
In this paper, we present a learning-based tracking controller based on Gaussian processes (GP) for collision avoidance of multi-agent systems where the agents evolve in the special Euclidean group in the space SE(3). In particular, we use GPs to estimate certain uncertainties that appear in the dynamics of the agents. The control algorithm is designed to learn and mitigate these uncertainties by using GPs as a learning-based model for the predictions. In particular, the presented approach guarantees that the tracking error remains bounded with high probability. We present some simulation results to show how the control algorithm is implemented.
Post-earthquake hazard and impact estimation are critical for effective disaster response, yet current approaches face significant limitations. Traditional models employ fixed parameters regardless of geographical context, misrepresenting how seismic effects vary across diverse landscapes, while remote sensing technologies struggle to distinguish between co-located hazards. We address these challenges with a spatially-aware causal Bayesian network that decouples co-located hazards by modeling their causal relationships with location-specific parameters. Our framework integrates sensing observations, latent variables, and spatial heterogeneity through a novel combination of Gaussian Processes with normalizing flows, enabling us to capture how same earthquake produces different effects across varied geological and topographical features. Evaluations across three earthquakes demonstrate Spatial-VCBN achieves Area Under the Curve (AUC) improvements of up to 35.2% over existing methods. These results highlight the critical importance of modeling spatial heterogeneity in causal mechanisms for accurate disaster assessment, with direct implications for improving emergency response resource allocation.
Despite significant recent advances in probabilistic meta-learning, it is common for practitioners to avoid using deep learning models due to a comparative lack of interpretability. Instead, many practitioners simply use non-meta-models such as Gaussian processes with interpretable priors, and conduct the tedious procedure of training their model from scratch for each task they encounter. While this is justifiable for tasks with a limited number of data points, the cubic computational cost of exact Gaussian process inference renders this prohibitive when each task has many observations. To remedy this, we introduce a family of models that meta-learn sparse Gaussian process inference. Not only does this enable rapid prediction on new tasks with sparse Gaussian processes, but since our models have clear interpretations as members of the neural process family, it also allows manual elicitation of priors in a neural process for the first time. In meta-learning regimes for which the number of observed tasks is small or for which expert domain knowledge is available, this offers a crucial advantage.
Gaussian processes (GPs) are crucial in machine learning for quantifying uncertainty in predictions. However, their associated covariance matrices, defined by kernel functions, are typically dense and large-scale, posing significant computational challenges. This paper introduces a matrix-free method that utilizes the Non-equispaced Fast Fourier Transform (NFFT) to achieve nearly linear complexity in the multiplication of kernel matrices and their derivatives with vectors for a predetermined accuracy level. To address high-dimensional problems, we propose an additive kernel approach. Each sub-kernel in this approach captures lower-order feature interactions, allowing for the efficient application of the NFFT method and potentially increasing accuracy across various real-world datasets. Additionally, we implement a preconditioning strategy that accelerates hyperparameter tuning, further improving the efficiency and effectiveness of GPs.
We analyze the prior that a Deep Gaussian Process with polynomial kernels induces. We observe that, even for relatively small depths, averaging effects occur within such a Deep Gaussian Process and that the prior can be analyzed and approximated effectively by means of the Berry-Esseen Theorem. One of the key findings of this analysis is that, in the absence of careful hyper-parameter tuning, the prior of a Deep Gaussian Process either collapses rapidly towards zero as the depth increases or places negligible mass on low norm functions. This aligns well with experimental findings and mirrors known results for convolution based Deep Gaussian Processes.
Recently introduced prior-encoding deep generative models (e.g., PriorVAE, $\pi$VAE, and PriorCVAE) have emerged as powerful tools for scalable Bayesian inference by emulating complex stochastic processes like Gaussian processes (GPs). However, these methods remain largely a proof-of-concept and inaccessible to practitioners. We propose DeepRV, a lightweight, decoder-only approach that accelerates training, and enhances real-world applicability in comparison to current VAE-based prior encoding approaches. Leveraging probabilistic programming frameworks (e.g., NumPyro) for inference, DeepRV achieves significant speedups while also improving the quality of parameter inference, closely matching full MCMC sampling. We showcase its effectiveness in process emulation and spatial analysis of the UK using simulated data, gender-wise cancer mortality rates for individuals under 50, and HIV prevalence in Zimbabwe. To bridge the gap between theory and practice, we provide a user-friendly API, enabling scalable and efficient Bayesian inference.
Poisson Surface Reconstruction is a widely-used algorithm for reconstructing a surface from an oriented point cloud. To facilitate applications where only partial surface information is available, or scanning is performed sequentially, a recent line of work proposes to incorporate uncertainty into the reconstructed surface via Gaussian process models. The resulting algorithms first perform Gaussian process interpolation, then solve a set of volumetric partial differential equations globally in space, resulting in a computationally expensive two-stage procedure. In this work, we apply recently-developed techniques from geometric Gaussian processes to combine interpolation and surface reconstruction into a single stage, requiring only one linear solve per sample. The resulting reconstructed surface samples can be queried locally in space, without the use of problem-dependent volumetric meshes or grids. These capabilities enable one to (a) perform probabilistic collision detection locally around the region of interest, (b) perform ray casting without evaluating points not on the ray's trajectory, and (c) perform next-view planning on a per-ray basis. They also do not requiring one to approximate kernel matrix inverses with diagonal matrices as part of intermediate computations, unlike prior methods. Results show that our approach provides a cleaner, more-principled, and more-flexible stochastic surface reconstruction pipeline.
Gaussian process state-space models (GPSSMs) offer a principled framework for learning and inference in nonlinear dynamical systems with uncertainty quantification. However, existing GPSSMs are limited by the use of multiple independent stationary Gaussian processes (GPs), leading to prohibitive computational and parametric complexity in high-dimensional settings and restricted modeling capacity for non-stationary dynamics. To address these challenges, we propose an efficient transformed Gaussian process state-space model (ETGPSSM) for scalable and flexible modeling of high-dimensional, non-stationary dynamical systems. Specifically, our ETGPSSM integrates a single shared GP with input-dependent normalizing flows, yielding an expressive implicit process prior that captures complex, non-stationary transition dynamics while significantly reducing model complexity. For the inference of the implicit process, we develop a variational inference algorithm that jointly approximates the posterior over the underlying GP and the neural network parameters defining the normalizing flows. To avoid explicit variational parameterization of the latent states, we further incorporate the ensemble Kalman filter (EnKF) into the variational framework, enabling accurate and efficient state estimation. Extensive empirical evaluations on synthetic and real-world datasets demonstrate the superior performance of our ETGPSSM in system dynamics learning, high-dimensional state estimation, and time-series forecasting, outperforming existing GPSSMs and neural network-based SSMs in terms of computational efficiency and accuracy.
Many environments, such as unvisited planetary surfaces and oceanic regions, remain unexplored due to a lack of prior knowledge. Autonomous vehicles must sample upon arrival, process data, and either transmit findings to a teleoperator or decide where to explore next. Teleoperation is suboptimal, as human intuition lacks mathematical guarantees for optimality. This study evaluates an informative path planning algorithm for mapping a scalar variable distribution while minimizing travel distance and ensuring model convergence. We compare traditional open loop coverage methods (e.g., Boustrophedon, Spiral) with information-theoretic approaches using Gaussian processes, which update models iteratively with confidence metrics. The algorithm's performance is tested on three surfaces, a parabola, Townsend function, and lunar crater hydration map, to assess noise, convexity, and function behavior. Results demonstrate that information-driven methods significantly outperform naive exploration in reducing model error and travel distance while improving convergence potential.
Saddle point optimization is a critical problem employed in numerous real-world applications, including portfolio optimization, generative adversarial networks, and robotics. It has been extensively studied in cases where the objective function is known and differentiable. Existing work in black-box settings with unknown objectives that can only be sampled either assumes convexity-concavity in the objective to simplify the problem or operates with noisy gradient estimators. In contrast, we introduce a framework inspired by Bayesian optimization which utilizes Gaussian processes to model the unknown (potentially nonconvex-nonconcave) objective and requires only zeroth-order samples. Our approach frames the saddle point optimization problem as a two-level process which can flexibly integrate existing and novel approaches to this problem. The upper level of our framework produces a model of the objective function by sampling in promising locations, and the lower level of our framework uses the existing model to frame and solve a general-sum game to identify locations to sample. This lower level procedure can be designed in complementary ways, and we demonstrate the flexibility of our approach by introducing variants which appropriately trade off between factors like runtime, the cost of function evaluations, and the number of available initial samples. We experimentally demonstrate these algorithms on synthetic and realistic datasets in black-box nonconvex-nonconcave settings, showcasing their ability to efficiently locate local saddle points in these contexts.