We propose a novel online Gaussian process (GP) model that is capable of capturing long-term memory in sequential data in an online regression setting. Our model, Online HiPPO Sparse Variational Gaussian Process Regression (OHSGPR), leverages the HiPPO (High-order Polynomial Projection Operators) framework, which is popularized in the RNN domain due to its long-range memory modeling capabilities. We interpret the HiPPO time-varying orthogonal projections as inducing variables with time-dependent orthogonal polynomial basis functions, which allows the SGPR inducing points to memorize the process history. We show that the HiPPO framework fits naturally into the interdomain GP framework and demonstrate that the kernel matrices can also be updated online in a recurrence form based on the ODE evolution of HiPPO. We evaluate our method on time series regression tasks, showing that it outperforms the existing online GP method in terms of predictive performance and computational efficiency
Sparse variational Gaussian processes (GPs) construct tractable posterior approximations to GP models. At the core of these methods is the assumption that the true posterior distribution over training function values ${\bf f}$ and inducing variables ${\bf u}$ is approximated by a variational distribution that incorporates the conditional GP prior $p({\bf f} | {\bf u})$ in its factorization. While this assumption is considered as fundamental, we show that for model training we can relax it through the use of a more general variational distribution $q({\bf f} | {\bf u})$ that depends on $N$ extra parameters, where $N$ is the number of training examples. In GP regression, we can analytically optimize the evidence lower bound over the extra parameters and express a tractable collapsed bound that is tighter than the previous bound. The new bound is also amenable to stochastic optimization and its implementation requires minor modifications to existing sparse GP code. Further, we also describe extensions to non-Gaussian likelihoods. On several datasets we demonstrate that our method can reduce bias when learning the hyperparameters and can lead to better predictive performance.
Conformal prediction methods create prediction bands with distribution-free guarantees but do not explicitly capture epistemic uncertainty, which can lead to overconfident predictions in data-sparse regions. Although recent conformal scores have been developed to address this limitation, they are typically designed for specific tasks, such as regression or quantile regression. Moreover, they rely on particular modeling choices for epistemic uncertainty, restricting their applicability. We introduce $\texttt{EPICSCORE}$, a model-agnostic approach that enhances any conformal score by explicitly integrating epistemic uncertainty. Leveraging Bayesian techniques such as Gaussian Processes, Monte Carlo Dropout, or Bayesian Additive Regression Trees, $\texttt{EPICSCORE}$ adaptively expands predictive intervals in regions with limited data while maintaining compact intervals where data is abundant. As with any conformal method, it preserves finite-sample marginal coverage. Additionally, it also achieves asymptotic conditional coverage. Experiments demonstrate its good performance compared to existing methods. Designed for compatibility with any Bayesian model, but equipped with distribution-free guarantees, $\texttt{EPICSCORE}$ provides a general-purpose framework for uncertainty quantification in prediction problems.
Bayesian optimization is highly effective for optimizing expensive-to-evaluate black-box functions, but it faces significant computational challenges due to the high computational complexity of Gaussian processes, which results in a total time complexity that is quartic with respect to the number of iterations. To address this limitation, we propose the Bayesian Optimization by Kernel regression and density-based Exploration (BOKE) algorithm. BOKE uses kernel regression for efficient function approximation, kernel density for exploration, and integrates them into the confidence bound criteria to guide the optimization process, thus reducing computational costs to quadratic. Our theoretical analysis rigorously establishes the global convergence of BOKE and ensures its robustness in noisy settings. Through extensive numerical experiments on both synthetic and real-world optimization tasks, we demonstrate that BOKE not only performs competitively compared to Gaussian process-based methods but also exhibits superior computational efficiency. These results highlight BOKE's effectiveness in resource-constrained environments, providing a practical approach for optimization problems in engineering applications.
Despite the success of Gaussian process based Model Predictive Control (MPC) in robotic control, its applicability scope is greatly hindered by multimodal disturbances that are prevalent in real-world settings. Here we propose a novel Mixture of Gaussian Processes based Distributionally Robust MPC (MoGP-DR-MPC) framework for linear time invariant systems subject to potentially multimodal state-dependent disturbances. This framework utilizes MoGP to automatically determine the number of modes from disturbance data. Using the mean and variance information provided by each mode-specific predictive distribution, it constructs a data-driven state-dependent ambiguity set, which allows for flexible and fine-grained disturbance modeling. Based on this ambiguity set, we impose Distributionally Robust Conditional Value-at Risk (DR-CVaR) constraints to effectively achieve distributional robustness against errors in the predictive distributions. To address the computational challenge posed by these constraints in the resulting MPC problem, we equivalently reformulate the DR-CVaR constraints into tractable second-order cone constraints. Furthermore, we provide theoretical guarantees on the recursive feasibility and stability of the proposed framework. The enhanced control performance of MoGP-DR-MPC is validated through both numerical experiments and simulations on a quadrotor system, demonstrating notable reductions in closed-loop cost by 17% and 4% respectively compared against Gaussian process based MPC.
Credible forecasting and representation learning of dynamical systems are of ever-increasing importance for reliable decision-making. To that end, we propose a family of Gaussian processes (GP) for dynamical systems with linear time-invariant responses, which are nonlinear only in initial conditions. This linearity allows us to tractably quantify forecasting and representational uncertainty, simultaneously alleviating the challenge of computing the distribution of trajectories from a GP-based dynamical system and enabling a new probabilistic treatment of learning Koopman operator representations. Using a trajectory-based equivariance -- which we refer to as \textit{Koopman equivariance} -- we obtain a GP model with enhanced generalization capabilities. To allow for large-scale regression, we equip our framework with variational inference based on suitable inducing points. Experiments demonstrate on-par and often better forecasting performance compared to kernel-based methods for learning dynamical systems.
Flexible and scalable decentralized learning solutions are fundamentally important in the application of multi-agent systems. While several recent approaches introduce (ensembles of) kernel machines in the distributed setting, Bayesian solutions are much more limited. We introduce a fully decentralized, asymptotically exact solution to computing the random feature approximation of Gaussian processes. We further address the choice of hyperparameters by introducing an ensembling scheme for Bayesian multiple kernel learning based on online Bayesian model averaging. The resulting algorithm is tested against Bayesian and frequentist methods on simulated and real-world datasets.
Sparse variational Gaussian process (GP) approximations based on inducing points have become the de facto standard for scaling GPs to large datasets, owing to their theoretical elegance, computational efficiency, and ease of implementation. This paper introduces a provably tighter variational approximation by relaxing the standard assumption that the conditional approximate posterior given the inducing points must match that in the prior. The key innovation is to modify the conditional posterior to have smaller variances than that of the prior at the training points. We derive the collapsed bound for the regression case, describe how to use the proposed approximation in large data settings, and discuss its application to handle orthogonally structured inducing points and GP latent variable models. Extensive experiments on regression benchmarks, classification, and latent variable models demonstrate that the proposed approximation consistently matches or outperforms standard sparse variational GPs while maintaining the same computational cost. An implementation will be made available in all popular GP packages.
This paper introduces a computationally efficient algorithm in system theory for solving inverse problems governed by linear partial differential equations (PDEs). We model solutions of linear PDEs using Gaussian processes with priors defined based on advanced commutative algebra and algebraic analysis. The implementation of these priors is algorithmic and achieved using the Macaulay2 computer algebra software. An example application includes identifying the wave speed from noisy data for classical wave equations, which are widely used in physics. The method achieves high accuracy while enhancing computational efficiency.
The asymptotic properties of Bayesian Neural Networks (BNNs) have been extensively studied, particularly regarding their approximations by Gaussian processes in the infinite-width limit. We extend these results by showing that posterior BNNs can be approximated by Student-t processes, which offer greater flexibility in modeling uncertainty. Specifically, we show that, if the parameters of a BNN follow a Gaussian prior distribution, and the variance of both the last hidden layer and the Gaussian likelihood function follows an Inverse-Gamma prior distribution, then the resulting posterior BNN converges to a Student-t process in the infinite-width limit. Our proof leverages the Wasserstein metric to establish control over the convergence rate of the Student-t process approximation.
Parameter shift rules (PSRs) are key techniques for efficient gradient estimation in variational quantum eigensolvers (VQEs). In this paper, we propose its Bayesian variant, where Gaussian processes with appropriate kernels are used to estimate the gradient of the VQE objective. Our Bayesian PSR offers flexible gradient estimation from observations at arbitrary locations with uncertainty information and reduces to the generalized PSR in special cases. In stochastic gradient descent (SGD), the flexibility of Bayesian PSR allows the reuse of observations in previous steps, which accelerates the optimization process. Furthermore, the accessibility to the posterior uncertainty, along with our proposed notion of gradient confident region (GradCoRe), enables us to minimize the observation costs in each SGD step. Our numerical experiments show that the VQE optimization with Bayesian PSR and GradCoRe significantly accelerates SGD and outperforms the state-of-the-art methods, including sequential minimal optimization.
3D Gaussian Splatting has emerged as an efficient photorealistic novel view synthesis method. However, its reliance on sparse Structure-from-Motion (SfM) point clouds often limits scene reconstruction quality. To address the limitation, this paper proposes a novel 3D reconstruction framework, Gaussian Processes enhanced Gaussian Splatting (GP-GS), in which a multi-output Gaussian Process model is developed to enable adaptive and uncertainty-guided densification of sparse SfM point clouds. Specifically, we propose a dynamic sampling and filtering pipeline that adaptively expands the SfM point clouds by leveraging GP-based predictions to infer new candidate points from the input 2D pixels and depth maps. The pipeline utilizes uncertainty estimates to guide the pruning of high-variance predictions, ensuring geometric consistency and enabling the generation of dense point clouds. These densified point clouds provide high-quality initial 3D Gaussians, enhancing reconstruction performance. Extensive experiments conducted on synthetic and real-world datasets across various scales validate the effectiveness and practicality of the proposed framework.
When training large flexible models, practitioners often rely on grid search to select hyperparameters that control over-fitting. This grid search has several disadvantages: the search is computationally expensive, requires carving out a validation set that reduces the available data for training, and requires users to specify candidate values. In this paper, we propose an alternative: directly learning regularization hyperparameters on the full training set via the evidence lower bound ("ELBo") objective from variational methods. For deep neural networks with millions of parameters, we recommend a modified ELBo that upweights the influence of the data likelihood relative to the prior. Our proposed technique overcomes all three disadvantages of grid search. In a case study on transfer learning of image classifiers, we show how our method reduces the 88+ hour grid search of past work to under 3 hours while delivering comparable accuracy. We further demonstrate how our approach enables efficient yet accurate approximations of Gaussian processes with learnable length-scale kernels.
Structured Kernel Interpolation (SKI) (Wilson et al. 2015) helps scale Gaussian Processes (GPs) by approximating the kernel matrix via interpolation at inducing points, achieving linear computational complexity. However, it lacks rigorous theoretical error analysis. This paper bridges the gap: we prove error bounds for the SKI Gram matrix and examine the error's effect on hyperparameter estimation and posterior inference. We further provide a practical guide to selecting the number of inducing points under convolutional cubic interpolation: they should grow as $n^{d/3}$ for error control. Crucially, we identify two dimensionality regimes governing the trade-off between SKI Gram matrix spectral norm error and computational complexity. For $d \leq 3$, any error tolerance can achieve linear time for sufficiently large sample size. For $d > 3$, the error must increase with sample size to maintain linear time. Our analysis provides key insights into SKI's scalability-accuracy trade-offs, establishing precise conditions for achieving linear-time GP inference with controlled approximation error.
State-space formulations allow for Gaussian process (GP) regression with linear-in-time computational cost in spatio-temporal settings, but performance typically suffers in the presence of outliers. In this paper, we adapt and specialise the robust and conjugate GP (RCGP) framework of Altamirano et al. (2024) to the spatio-temporal setting. In doing so, we obtain an outlier-robust spatio-temporal GP with a computational cost comparable to classical spatio-temporal GPs. We also overcome the three main drawbacks of RCGPs: their unreliable performance when the prior mean is chosen poorly, their lack of reliable uncertainty quantification, and the need to carefully select a hyperparameter by hand. We study our method extensively in finance and weather forecasting applications, demonstrating that it provides a reliable approach to spatio-temporal modelling in the presence of outliers.
Due to its state-of-the-art estimation performance complemented by rigorous and non-conservative uncertainty bounds, Gaussian process regression is a popular tool for enhancing dynamical system models and coping with their inaccuracies. This has enabled a plethora of successful implementations of Gaussian process-based model predictive control in a variety of applications over the last years. However, despite its evident practical effectiveness, there are still many open questions when attempting to analyze the associated optimal control problem theoretically and to exploit the full potential of Gaussian process regression in view of safe learning-based control. The contribution of this review is twofold. The first is to survey the available literature on the topic, highlighting the major theoretical challenges such as (i) addressing scalability issues of Gaussian process regression; (ii) taking into account the necessary approximations to obtain a tractable MPC formulation; (iii) including online model updates to refine the dynamics description, exploiting data collected during operation. The second is to provide an extensive discussion of future research directions, collecting results on uncertainty quantification that are related to (but yet unexploited in) optimal control, among others. Ultimately, this paper provides a toolkit to study and advance Gaussian process-based model predictive control.
Learning control policies for real-world robotic tasks often involve challenges such as multimodality, local discontinuities, and the need for computational efficiency. These challenges arise from the complexity of robotic environments, where multiple solutions may coexist. To address these issues, we propose Composite Gaussian Processes Flows (CGP-Flows), a novel semi-parametric model for robotic policy. CGP-Flows integrate Overlapping Mixtures of Gaussian Processes (OMGPs) with the Continuous Normalizing Flows (CNFs), enabling them to model complex policies addressing multimodality and local discontinuities. This hybrid approach retains the computational efficiency of OMGPs while incorporating the flexibility of CNFs. Experiments conducted in both simulated and real-world robotic tasks demonstrate that CGP-flows significantly improve performance in modeling control policies. In a simulation task, we confirmed that CGP-Flows had a higher success rate compared to the baseline method, and the success rate of GCP-Flow was significantly different from the success rate of other baselines in chi-square tests.
Many physics-informed machine learning methods for PDE-based problems rely on Gaussian processes (GPs) or neural networks (NNs). However, both face limitations when data are scarce and the dimensionality is high. Although GPs are known for their robust uncertainty quantification in low-dimensional settings, their computational complexity becomes prohibitive as the dimensionality increases. In contrast, while conventional NNs can accommodate high-dimensional input, they often require extensive training data and do not offer uncertainty quantification. To address these challenges, we propose a PDE-constrained Deep Kernel Learning (PDE-DKL) framework that combines DL and GPs under explicit PDE constraints. Specifically, NNs learn a low-dimensional latent representation of the high-dimensional PDE problem, reducing the complexity of the problem. GPs then perform kernel regression subject to the governing PDEs, ensuring accurate solutions and principled uncertainty quantification, even when available data are limited. This synergy unifies the strengths of both NNs and GPs, yielding high accuracy, robust uncertainty estimates, and computational efficiency for high-dimensional PDEs. Numerical experiments demonstrate that PDE-DKL achieves high accuracy with reduced data requirements. They highlight its potential as a practical, reliable, and scalable solver for complex PDE-based applications in science and engineering.
Variational Quantum Eigensolvers (VQEs) are a powerful class of hybrid quantum-classical algorithms designed to approximate the ground state of a quantum system described by its Hamiltonian. VQEs hold promise for various applications, including lattice field theory. However, the inherent noise of Noisy Intermediate-Scale Quantum (NISQ) devices poses a significant challenge for running VQEs as these algorithms are particularly susceptible to noise, e.g., measurement shot noise and hardware noise. In a recent work, it was proposed to enhance the classical optimization of VQEs with Gaussian Processes (GPs) and Bayesian Optimization, as these machine-learning techniques are well-suited for handling noisy data. In these proceedings, we provide additional insights into this new algorithm and present further numerical experiments. In particular, we examine the impact of hardware noise and error mitigation on the algorithm's performance. We validate the algorithm using classical simulations of quantum hardware, including hardware noise benchmarks, which have not been considered in previous works. Our numerical experiments demonstrate that GP-enhanced algorithms can outperform state-of-the-art baselines, laying the foundation for future research on deploying these techniques to real quantum hardware and lattice field theory setups.
We consider the use of Gaussian Processes (GPs) or Neural Networks (NNs) to numerically approximate the solutions to nonlinear partial differential equations (PDEs) with rough forcing or source terms, which commonly arise as pathwise solutions to stochastic PDEs. Kernel methods have recently been generalized to solve nonlinear PDEs by approximating their solutions as the maximum a posteriori estimator of GPs that are conditioned to satisfy the PDE at a finite set of collocation points. The convergence and error guarantees of these methods, however, rely on the PDE being defined in a classical sense and its solution possessing sufficient regularity to belong to the associated reproducing kernel Hilbert space. We propose a generalization of these methods to handle roughly forced nonlinear PDEs while preserving convergence guarantees with an oversmoothing GP kernel that is misspecified relative to the true solution's regularity. This is achieved by conditioning a regular GP to satisfy the PDE with a modified source term in a weak sense (when integrated against a finite number of test functions). This is equivalent to replacing the empirical $L^2$-loss on the PDE constraint by an empirical negative-Sobolev norm. We further show that this loss function can be used to extend physics-informed neural networks (PINNs) to stochastic equations, thereby resulting in a new NN-based variant termed Negative Sobolev Norm-PINN (NeS-PINN).