Bayesian optimization (BO) is an attractive machine learning framework for performing sample-efficient global optimization of black-box functions. The optimization process is guided by an acquisition function that selects points to acquire in each round of BO. In batched BO, when multiple points are acquired in parallel, commonly used acquisition functions are often high-dimensional and intractable, leading to the use of sampling-based alternatives. We propose a statistical physics inspired acquisition function for BO with Gaussian processes that can natively handle batches. Batched Energy-Entropy acquisition for BO (BEEBO) enables tight control of the explore-exploit trade-off of the optimization process and generalizes to heteroskedastic black-box problems. We demonstrate the applicability of BEEBO on a range of problems, showing competitive performance to existing methods.
Gaussian processes are notorious for scaling cubically with the size of the training set, preventing application to very large regression problems. Computation-aware Gaussian processes (CAGPs) tackle this scaling issue by exploiting probabilistic linear solvers to reduce complexity, widening the posterior with additional computational uncertainty due to reduced computation. However, the most commonly used CAGP framework results in (sometimes dramatically) conservative uncertainty quantification, making the posterior unrealistic in practice. In this work, we prove that if the utilised probabilistic linear solver is calibrated, in a rigorous statistical sense, then so too is the induced CAGP. We thus propose a new CAGP framework, CAGP-GS, based on using Gauss-Seidel iterations for the underlying probabilistic linear solver. CAGP-GS performs favourably compared to existing approaches when the test set is low-dimensional and few iterations are performed. We test the calibratedness on a synthetic problem, and compare the performance to existing approaches on a large-scale global temperature regression problem.
Automating the design of microstrip antennas has been an active area of research for the past decade. By leveraging machine learning techniques such as Genetic Algorithms (GAs) or, more recently, Deep Neural Networks (DNNs), a number of work have demonstrated the possibility of producing non-trivial antenna geometries that can be efficient in terms of area utilization or be used in complex multi-frequency-band scenarios. However, both GAs and DNNs are notoriously compute-expensive, often requiring hour-long run times in order to produce new antenna geometries. In this paper, we propose to explore the novel use of Cross-Entropy optimization as a Monte-Carlo sampling technique for optimizing the geometry of patch antennas given a target $S_{11}$ scattering parameter curve that a user wants to obtain. We compare our proposed Uniform Cross-Entropy (UCE) method against other popular Monte-Carlo optimization techniques such as Gaussian Processes, Forest optimization and baseline random search approaches. We demonstrate that the proposed UCE technique outperforms the competing methods while still having a reasonable compute complexity, taking around 16 minutes to converge. Finally, our code is released as open-source with the hope of being useful to future research.
The Gaussian process (GP) is a Bayesian nonparametric paradigm that is widely adopted for uncertainty quantification (UQ) in a number of safety-critical applications, including robotics, healthcare, as well as surveillance. The consistency of the resulting uncertainty values however, hinges on the premise that the learning function conforms to the properties specified by the GP model, such as smoothness, periodicity and more, which may not be satisfied in practice, especially with data arriving on the fly. To combat against such model mis-specification, we propose to wed the GP with the prevailing conformal prediction (CP), a distribution-free post-processing framework that produces it prediction sets with a provably valid coverage under the sole assumption of data exchangeability. However, this assumption is usually violated in the online setting, where a prediction set is sought before revealing the true label. To ensure long-term coverage guarantee, we will adaptively set the key threshold parameter based on the feedback whether the true label falls inside the prediction set. Numerical results demonstrate the merits of the online GP-CP approach relative to existing alternatives in the long-term coverage performance.
Recent advancements in generative modeling, particularly diffusion models, have opened new directions for time series modeling, achieving state-of-the-art performance in forecasting and synthesis. However, the reliance of diffusion-based models on a simple, fixed prior complicates the generative process since the data and prior distributions differ significantly. We introduce TSFlow, a conditional flow matching (CFM) model for time series combining Gaussian processes, optimal transport paths, and data-dependent prior distributions. By incorporating (conditional) Gaussian processes, TSFlow aligns the prior distribution more closely with the temporal structure of the data, enhancing both unconditional and conditional generation. Furthermore, we propose conditional prior sampling to enable probabilistic forecasting with an unconditionally trained model. In our experimental evaluation on eight real-world datasets, we demonstrate the generative capabilities of TSFlow, producing high-quality unconditional samples. Finally, we show that both conditionally and unconditionally trained models achieve competitive results across multiple forecasting benchmarks.
We design a Gaussian Process (GP) spatiotemporal model to capture features of day-ahead wind power forecasts. We work with hourly-scale day-ahead forecasts across hundreds of wind farm locations, with the main aim of constructing a fully probabilistic joint model across space and hours of the day. To this end, we design a separable space-time kernel, implementing both temporal and spatial input warping to capture the non-stationarity in the covariance of wind power. We conduct synthetic experiments to validate our choice of the spatial kernel and to demonstrate the effectiveness of warping in addressing nonstationarity. The second half of the paper is devoted to a detailed case study using a realistic, fully calibrated dataset representing wind farms in the ERCOT region of Texas.
Neal (1996) proved that infinitely wide shallow Bayesian neural networks (BNN) converge to Gaussian processes (GP), when the network weights have bounded prior variance. Cho & Saul (2009) provided a useful recursive formula for deep kernel processes for relating the covariance kernel of each layer to the layer immediately below. Moreover, they worked out the form of the layer-wise covariance kernel in an explicit manner for several common activation functions. Recent works, including Aitchison et al. (2021), have highlighted that the covariance kernels obtained in this manner are deterministic and hence, precludes any possibility of representation learning, which amounts to learning a non-degenerate posterior of a random kernel given the data. To address this, they propose adding artificial noise to the kernel to retain stochasticity, and develop deep kernel inverse Wishart processes. Nonetheless, this artificial noise injection could be critiqued in that it would not naturally emerge in a classic BNN architecture under an infinite-width limit. To address this, we show that a Bayesian deep neural network, where each layer width approaches infinity, and all network weights are elliptically distributed with infinite variance, converges to a process with $\alpha$-stable marginals in each layer that has a conditionally Gaussian representation. These conditional random covariance kernels could be recursively linked in the manner of Cho & Saul (2009), even though marginally the process exhibits stable behavior, and hence covariances are not even necessarily defined. We also provide useful generalizations of the recent results of Lor\'ia & Bhadra (2024) on shallow networks to multi-layer networks, and remedy the computational burden of their approach. The computational and statistical benefits over competing approaches stand out in simulations and in demonstrations on benchmark data sets.
We introduce GPTreeO, a flexible R package for scalable Gaussian process (GP) regression, particularly tailored to continual learning problems. GPTreeO builds upon the Dividing Local Gaussian Processes (DLGP) algorithm, in which a binary tree of local GP regressors is dynamically constructed using a continual stream of input data. In GPTreeO we extend the original DLGP algorithm by allowing continual optimisation of the GP hyperparameters, incorporating uncertainty calibration, and introducing new strategies for how the local partitions are created. Moreover, the modular code structure allows users to interface their favourite GP library to perform the local GP regression in GPTreeO. The flexibility of GPTreeO gives the user fine-grained control of the balance between computational speed, accuracy, stability and smoothness. We conduct a sensitivity analysis to show how GPTreeO's configurable features impact the regression performance in a continual learning setting.
Flow matching (FM) is a family of training algorithms for fitting continuous normalizing flows (CNFs). Conditional flow matching (CFM) exploits the fact that the marginal vector field of a CNF can be learned by fitting least-squares regression to the conditional vector field specified given one or both ends of the flow path. In this paper, we extend the CFM algorithm by defining conditional probability paths along ``streams'', instances of latent stochastic paths that connect data pairs of source and target, which are modeled with Gaussian process (GP) distributions. The unique distributional properties of GPs help preserve the ``simulation-free" nature of CFM training. We show that this generalization of the CFM can effectively reduce the variance in the estimated marginal vector field at a moderate computational cost, thereby improving the quality of the generated samples under common metrics. Additionally, adopting the GP on the streams allows for flexibly linking multiple correlated training data points (e.g., time series). We empirically validate our claim through both simulations and applications to image and neural time series data.
Denoising Diffusion Probabilistic Models (DDPM) are powerful state-of-the-art methods used to generate synthetic data from high-dimensional data distributions and are widely used for image, audio, and video generation as well as many more applications in science and beyond. The \textit{manifold hypothesis} states that high-dimensional data often lie on lower-dimensional manifolds within the ambient space, and is widely believed to hold in provided examples. While recent results have provided invaluable insight into how diffusion models adapt to the manifold hypothesis, they do not capture the great empirical success of these models, making this a very fruitful research direction. In this work, we study DDPMs under the manifold hypothesis and prove that they achieve rates independent of the ambient dimension in terms of score learning. In terms of sampling complexity, we obtain rates independent of the ambient dimension w.r.t. the Kullback-Leibler divergence, and $O(\sqrt{D})$ w.r.t. the Wasserstein distance. We do this by developing a new framework connecting diffusion models to the well-studied theory of extrema of Gaussian Processes.
Ensuring safety is a key aspect in sequential decision making problems, such as robotics or process control. The complexity of the underlying systems often makes finding the optimal decision challenging, especially when the safety-critical system is time-varying. Overcoming the problem of optimizing an unknown time-varying reward subject to unknown time-varying safety constraints, we propose TVSafeOpt, a new algorithm built on Bayesian optimization with a spatio-temporal kernel. The algorithm is capable of safely tracking a time-varying safe region without the need for explicit change detection. Optimality guarantees are also provided for the algorithm when the optimization problem becomes stationary. We show that TVSafeOpt compares favorably against SafeOpt on synthetic data, both regarding safety and optimality. Evaluation on a realistic case study with gas compressors confirms that TVSafeOpt ensures safety when solving time-varying optimization problems with unknown reward and safety functions.
Compared with single robots, Multi-Robot Systems (MRS) can perform missions more efficiently due to the presence of multiple members with diverse capabilities. However, deploying an MRS in wide real-world environments is still challenging due to uncertain and various obstacles (e.g., building clusters and trees). With a limited understanding of environmental uncertainty on performance, an MRS cannot flexibly adjust its behaviors (e.g., teaming, load sharing, trajectory planning) to ensure both environment adaptation and task accomplishments. In this work, a novel joint preference landscape learning and behavior adjusting framework (PLBA) is designed. PLBA efficiently integrates real-time human guidance to MRS coordination and utilizes Sparse Variational Gaussian Processes with Varying Output Noise to quickly assess human preferences by leveraging spatial correlations between environment characteristics. An optimization-based behavior-adjusting method then safely adapts MRS behaviors to environments. To validate PLBA's effectiveness in MRS behavior adaption, a flood disaster search and rescue task was designed. 20 human users provided 1764 feedback based on human preferences obtained from MRS behaviors related to "task quality", "task progress", "robot safety". The prediction accuracy and adaptation speed results show the effectiveness of PLBA in preference learning and MRS behavior adaption.
In this paper, we propose a novel flexible optimization pipeline for determining the optimal adsorption sites, named AUGUR (Aware of Uncertainty Graph Unit Regression). Our model combines graph neural networks and Gaussian processes to create a flexible, efficient, symmetry-aware, translation, and rotation- invariant predictor with inbuilt uncertainty quantification. This predictor is then used as a surrogate for a data-efficient Bayesian Optimization scheme to determine the optimal adsorption positions. This pipeline determines the optimal position of large and complicated clusters with far fewer iterations than current state-of-the-art approaches. Further, it does not rely on hand-crafted features and can be seamlessly employed on any molecule without any alterations. Additionally, the pooling properties of graphs allow for the processing of molecules of different sizes by the same model. This allows the energy prediction of computationally demanding systems by a model trained on comparatively smaller and less expensive ones
Differential equations are important mechanistic models that are integral to many scientific and engineering applications. With the abundance of available data there has been a growing interest in data-driven physics-informed models. Gaussian processes (GPs) are particularly suited to this task as they can model complex, non-linear phenomena whilst incorporating prior knowledge and quantifying uncertainty. Current approaches have found some success but are limited as they either achieve poor computational scalings or focus only on the temporal setting. This work addresses these issues by introducing a variational spatio-temporal state-space GP that handles linear and non-linear physical constraints while achieving efficient linear-in-time computation costs. We demonstrate our methods in a range of synthetic and real-world settings and outperform the current state-of-the-art in both predictive and computational performance.
This study introduces a novel theoretical framework for analyzing heteroscedastic Gaussian processes (HGPs) that identify unknown systems in a data-driven manner. Although HGPs effectively address the heteroscedasticity of noise in complex training datasets, calculating the exact posterior distributions of the HGPs is challenging, as these distributions are no longer multivariate normal. This study derives the exact means, variances, and cumulative distributions of the posterior distributions. Furthermore, the derived theoretical findings are applied to a chance-constrained tracking controller. After an HGP identifies an unknown disturbance in a plant system, the controller can handle chance constraints regarding the system despite the presence of the disturbance.
Gaussian processes (GPs) are Bayesian nonparametric models for function approximation with principled predictive uncertainty estimates. Deep Gaussian processes (DGPs) are multilayer generalizations of GPs that can represent complex marginal densities as well as complex mappings. As exact inference is either computationally prohibitive or analytically intractable in GPs and extensions thereof, some existing methods resort to variational inference (VI) techniques for tractable approximations. However, the expressivity of conventional approximate GP models critically relies on independent inducing variables that might not be informative enough for some problems. In this work we introduce amortized variational inference for DGPs, which learns an inference function that maps each observation to variational parameters. The resulting method enjoys a more expressive prior conditioned on fewer input dependent inducing variables and a flexible amortized marginal posterior that is able to model more complicated functions. We show with theoretical reasoning and experimental results that our method performs similarly or better than previous approaches at less computational cost.
We address the problem of uncertainty quantification (UQ) in the localization of a sound source within adverse acoustic environments. Estimating the position of the source is influenced by various factors, such as noise and reverberation, leading to significant uncertainty. Quantifying this uncertainty is essential, particularly when localization outcomes impact critical decision-making processes, such as in robot audition, where the accuracy of location estimates directly influences subsequent actions. Despite this, common localization methods offer point estimates without quantifying the estimation uncertainty. To address this, we employ conformal prediction (CP)-a framework that delivers statistically valid prediction intervals (PIs) with finite-sample guarantees, independent of the data distribution. However, commonly used Inductive CP (ICP) methods require a large amount of labeled data, which can be difficult to obtain in the localization setting. To mitigate this limitation, we incorporate a semi-supervised manifold-based localization method using Gaussian process regression (GPR), with an efficient Transductive CP (TCP) technique, specifically designed for GPR. We demonstrate that our method generates statistically valid PIs across different acoustic conditions, while producing smaller intervals compared to baselines.
Common workflows in machine learning and statistics rely on the ability to partition the information in a data set into independent portions. Recent work has shown that this may be possible even when conventional sample splitting is not (e.g., when the number of samples $n=1$, or when observations are not independent and identically distributed). However, the approaches that are currently available to decompose multivariate Gaussian data require knowledge of the covariance matrix. In many important problems (such as in spatial or longitudinal data analysis, and graphical modeling), the covariance matrix may be unknown and even of primary interest. Thus, in this work we develop new approaches to decompose Gaussians with unknown covariance. First, we present a general algorithm that encompasses all previous decomposition approaches for Gaussian data as special cases, and can further handle the case of an unknown covariance. It yields a new and more flexible alternative to sample splitting when $n>1$. When $n=1$, we prove that it is impossible to partition the information in a multivariate Gaussian into independent portions without knowing the covariance matrix. Thus, we use the general algorithm to decompose a single multivariate Gaussian with unknown covariance into dependent parts with tractable conditional distributions, and demonstrate their use for inference and validation. The proposed decomposition strategy extends naturally to Gaussian processes. In simulation and on electroencephalography data, we apply these decompositions to the tasks of model selection and post-selection inference in settings where alternative strategies are unavailable.
We consider time-series forecasting problems where data is scarce, difficult to gather, or induces a prohibitive computational cost. As a first attempt, we focus on short-term electricity consumption in France, which is of strategic importance for energy suppliers and public stakeholders. The complexity of this problem and the many levels of geospatial granularity motivate the use of an ensemble of Gaussian Processes (GPs). Whilst GPs are remarkable predictors, they are computationally expensive to train, which calls for a frugal few-shot learning approach. By taking into account performance on GPs trained on a dataset and designing a random walk on these, we mitigate the training cost of our entire Bayesian decision-making procedure. We introduce our algorithm called \textsc{Domino} (ranDOM walk on gaussIaN prOcesses) and present numerical experiments to support its merits.
The exponential growth in data sizes and storage costs has brought considerable challenges to the data science community, requiring solutions to run learning methods on such data. While machine learning has scaled to achieve predictive accuracy in big data settings, statistical inference and uncertainty quantification tools are still lagging. Priority scientific fields collect vast data to understand phenomena typically studied with statistical methods like regression. In this setting, regression parameter estimation can benefit from efficient computational procedures, but the main challenge lies in computing error process parameters with complex covariance structures. Identifying and estimating these structures is essential for inference and often used for uncertainty quantification in machine learning with Gaussian Processes. However, estimating these structures becomes burdensome as data scales, requiring approximations that compromise the reliability of outputs. These approximations are even more unreliable when complexities like long-range dependencies or missing data are present. This work defines and proves the statistical properties of the Generalized Method of Wavelet Moments with Exogenous variables (GMWMX), a highly scalable, stable, and statistically valid method for estimating and delivering inference for linear models using stochastic processes in the presence of data complexities like latent dependence structures and missing data. Applied examples from Earth Sciences and extensive simulations highlight the advantages of the GMWMX.