Deep Gaussian Processes (DGPs) are powerful surrogate models known for their flexibility and ability to capture complex functions. However, extending them to multi-output settings remains challenging due to the need for efficient dependency modeling. We propose the Deep Intrinsic Coregionalization Multi-Output Gaussian Process (deepICMGP) surrogate for computer simulation experiments involving multiple outputs, which extends the Intrinsic Coregionalization Model (ICM) by introducing hierarchical coregionalization structures across layers. This enables deepICMGP to effectively model nonlinear and structured dependencies between multiple outputs, addressing key limitations of traditional multi-output GPs. We benchmark deepICMGP against state-of-the-art models, demonstrating its competitive performance. Furthermore, we incorporate active learning strategies into deepICMGP to optimize sequential design tasks, enhancing its ability to efficiently select informative input locations for multi-output systems.

Modern physics simulation often involves multiple functions of interests, and traditional numerical approaches are known to be complex and computationally costly. While machine learning-based surrogate models can offer significant cost reductions, most focus on a single task, such as forward prediction, and typically lack uncertainty quantification -- an essential component in many applications. To overcome these limitations, we propose Arbitrarily-Conditioned Multi-Functional Diffusion (ACM-FD), a versatile probabilistic surrogate model for multi-physics emulation. ACM-FD can perform a wide range of tasks within a single framework, including forward prediction, various inverse problems, and simulating data for entire systems or subsets of quantities conditioned on others. Specifically, we extend the standard Denoising Diffusion Probabilistic Model (DDPM) for multi-functional generation by modeling noise as Gaussian processes (GP). We then introduce an innovative denoising loss. The training involves randomly sampling the conditioned part and fitting the corresponding predicted noise to zero, enabling ACM-FD to flexibly generate function values conditioned on any other functions or quantities. To enable efficient training and sampling, and to flexibly handle irregularly sampled data, we use GPs to interpolate function samples onto a grid, inducing a Kronecker product structure for efficient computation. We demonstrate the advantages of ACM-FD across several fundamental multi-physics systems.

Ferromagnetic materials in indoor environments give rise to disturbances in the ambient magnetic field. Maps of these magnetic disturbances can be used for indoor localisation. A Gaussian process can be used to learn the spatially varying magnitude of the magnetic field using magnetometer measurements and information about the position of the magnetometer. The position of the magnetometer, however, is frequently only approximately known. This negatively affects the quality of the magnetic field map. In this paper, we investigate how an array of magnetometers can be used to improve the quality of the magnetic field map. The position of the array is approximately known, but the relative locations of the magnetometers on the array are known. We include this information in a novel method to make a map of the ambient magnetic field. We study the properties of our method in simulation and show that our method improves the map quality. We also demonstrate the efficacy of our method with experimental data for the mapping of the magnetic field using an array of 30 magnetometers.

This paper presents a multi-staged approach to nonmyopic adaptive Gaussian process optimization (GPO) for Bayesian optimization (BO) of unknown, highly complex objective functions that, in contrast to existing nonmyopic adaptive BO algorithms, exploits the notion of macro-actions for scaling up to a further lookahead to match up to a larger available budget. To achieve this, we generalize GP upper confidence bound to a new acquisition function defined w.r.t. a nonmyopic adaptive macro-action policy, which is intractable to be optimized exactly due to an uncountable set of candidate outputs. The contribution of our work here is thus to derive a nonmyopic adaptive epsilon-Bayes-optimal macro-action GPO (epsilon-Macro-GPO) policy. To perform nonmyopic adaptive BO in real time, we then propose an asymptotically optimal anytime variant of our epsilon-Macro-GPO policy with a performance guarantee. We empirically evaluate the performance of our epsilon-Macro-GPO policy and its anytime variant in BO with synthetic and real-world datasets.

Stochastic processes provide a mathematically elegant way model complex data. In theory, they provide flexible priors over function classes that can encode a wide range of interesting assumptions. In practice, however, efficient inference by optimisation or marginalisation is difficult, a problem further exacerbated with big data and high dimensional input spaces. We propose a novel variational autoencoder (VAE) called the prior encoding variational autoencoder ($\pi$VAE). The $\pi$VAE is finitely exchangeable and Kolmogorov consistent, and thus is a continuous stochastic process. We use $\pi$VAE to learn low dimensional embeddings of function classes. We show that our framework can accurately learn expressive function classes such as Gaussian processes, but also properties of functions to enable statistical inference (such as the integral of a log Gaussian process). For popular tasks, such as spatial interpolation, $\pi$VAE achieves state-of-the-art performance both in terms of accuracy and computational efficiency. Perhaps most usefully, we demonstrate that the low dimensional independently distributed latent space representation learnt provides an elegant and scalable means of performing Bayesian inference for stochastic processes within probabilistic programming languages such as Stan.

In this work we study the non-parametric reconstruction of spatio-temporal dynamical Gaussian processes (GPs) via GP regression from sparse and noisy data. GPs have been mainly applied to spatial regression where they represent one of the most powerful estimation approaches also thanks to their universal representing properties. Their extension to dynamical processes has been instead elusive so far since classical implementations lead to unscalable algorithms. We then propose a novel procedure to address this problem by coupling GP regression and Kalman filtering. In particular, assuming space/time separability of the covariance (kernel) of the process and rational time spectrum, we build a finite-dimensional discrete-time state-space process representation amenable of Kalman filtering. With sampling over a finite set of fixed spatial locations, our major finding is that the Kalman filter state at instant $t_k$ represents a sufficient statistic to compute the minimum variance estimate of the process at any $t \geq t_k$ over the entire spatial domain. This result can be interpreted as a novel Kalman representer theorem for dynamical GPs. We then extend the study to situations where the set of spatial input locations can vary over time. The proposed algorithms are finally tested on both synthetic and real field data, also providing comparisons with standard GP and truncated GP regression techniques.

Learning from examples is one of the key problems in science and engineering. It deals with function reconstruction from a finite set of direct and noisy samples. Regularization in reproducing kernel Hilbert spaces (RKHSs) is widely used to solve this task and includes powerful estimators such as regularization networks. Recent achievements include the proof of the statistical consistency of these kernel- based approaches. Parallel to this, many different system identification techniques have been developed but the interaction with machine learning does not appear so strong yet. One reason is that the RKHSs usually employed in machine learning do not embed the information available on dynamic systems, e.g. BIBO stability. In addition, in system identification the independent data assumptions routinely adopted in machine learning are never satisfied in practice. This paper provides new results which strengthen the connection between system identification and machine learning. Our starting point is the introduction of RKHSs of dynamic systems. They contain functionals over spaces defined by system inputs and allow to interpret system identification as learning from examples. In both linear and nonlinear settings, it is shown that this perspective permits to derive in a relatively simple way conditions on RKHS stability (i.e. the property of containing only BIBO stable systems or predictors), also facilitating the design of new kernels for system identification. Furthermore, we prove the convergence of the regularized estimator to the optimal predictor under conditions typical of dynamic systems.

The continuous progress on hardware and software is allowing the appearance of compact and relatively inexpensive autonomous vehicles embedded with multiple sensors (inertial systems, cameras, radars, environmental monitoring sensors), high-bandwidth wireless communication and powerful computational resources. While previously limited to military applications, nowadays the use of cooperating vehicles for autonomous monitoring and large environment, even for civilian applications, is becoming a reality. Although robotics research has obtained tremendous achievements with single vehicles, the trend of adopting multiple vehicles that cooperate to achieve a common goal is still very challenging and open problem. In particular, an area that has attracted considerable attention for its practical relevance is the problem of environmental partitioning problem and coverage control whose objective is to partition an area of interest into subregions each monitored by a different robot trying to optimize some global cost function that measures the quality of service provided by the monitoring robots. The "centering and partitioning" algorithm originally proposed by Lloyd [1] and elegantly reviewed in the survey [2] is a classic approach to environmental partitioning problems and coverage control problems.

We present an infinite mixture model in which each component comprises a multivariate Gaussian distribution over an input space, and a Gaussian Process model over an output space. Our model is neatly able to deal with non-stationary covariance functions, discontinuities, multimodality and overlapping output signals. The work is similar to that by Rasmussen and Ghahramani [1]; however, we use a full generative model over input and output space rather than just a conditional model. This allows us to deal with incomplete data, to perform inference over inverse functional mappings as well as for regression, and also leads to a more powerful and consistent Bayesian specification of the effective'gating network' for the different experts.