This work addresses a key limitation in current federated learning approaches, which predominantly focus on homogeneous tasks, neglecting the task diversity on local devices. We propose a principled integration of multi-task learning using multi-output Gaussian processes (MOGP) at the local level and federated learning at the global level. MOGP handles correlated classification and regression tasks, offering a Bayesian non-parametric approach that naturally quantifies uncertainty. The central server aggregates the posteriors from local devices, updating a global MOGP prior redistributed for training local models until convergence. Challenges in performing posterior inference on local devices are addressed through the P\'{o}lya-Gamma augmentation technique and mean-field variational inference, enhancing computational efficiency and convergence rate. Experimental results on both synthetic and real data demonstrate superior predictive performance, OOD detection, uncertainty calibration and convergence rate, highlighting the method's potential in diverse applications. Our code is publicly available at https://github.com/JunliangLv/task_diversity_BFL.
Real-world optimization problems often involve complex objective functions with costly evaluations. While Bayesian optimization (BO) with Gaussian processes is effective for these challenges, it suffers in high-dimensional spaces due to performance degradation from limited function evaluations. To overcome this, simplification techniques like dimensionality reduction have been employed, yet they often rely on assumptions about the problem characteristics, potentially underperforming when these assumptions do not hold. Trust-region-based methods, which avoid such assumptions, focus on local search but risk stagnation in local optima. In this study, we propose a novel acquisition function, regional expected improvement (REI), designed to enhance trust-region-based BO in medium to high-dimensional settings. REI identifies regions likely to contain the global optimum, improving performance without relying on specific problem characteristics. We provide a theoretical proof that REI effectively identifies optimal trust regions and empirically demonstrate that incorporating REI into trust-region-based BO outperforms conventional BO and other high-dimensional BO methods in medium to high-dimensional real-world problems.
The rapid growth of earth observation systems calls for a scalable approach to interpolate remote-sensing observations. These methods in principle, should acquire more information about the observed field as data grows. Gaussian processes (GPs) are candidate model choices for interpolation. However, due to their poor scalability, they usually rely on inducing points for inference, which restricts their expressivity. Moreover, commonly imposed assumptions such as stationarity prevents them from capturing complex patterns in the data. While deep GPs can overcome this issue, training and making inference with them are difficult, again requiring crude approximations via inducing points. In this work, we instead approach the problem through Bayesian deep learning, where spatiotemporal fields are represented by deep neural networks, whose layers share the inductive bias of stationary GPs on the plane/sphere via random feature expansions. This allows one to (1) capture high frequency patterns in the data, and (2) use mini-batched gradient descent for large scale training. We experiment on various remote sensing data at local/global scales, showing that our approach produce competitive or superior results to existing methods, with well-calibrated uncertainties.
Gaussian Processes (GPs) are widely seen as the state-of-the-art surrogate models for Bayesian optimization (BO) due to their ability to model uncertainty and their performance on tasks where correlations are easily captured (such as those defined by Euclidean metrics) and their ability to be efficiently updated online. However, the performance of GPs depends on the choice of kernel, and kernel selection for complex correlation structures is often difficult or must be made bespoke. While Bayesian neural networks (BNNs) are a promising direction for higher capacity surrogate models, they have so far seen limited use due to poor performance on some problem types. In this paper, we propose an approach which shows competitive performance on many problem types, including some that BNNs typically struggle with. We build on variational Bayesian last layers (VBLLs), and connect training of these models to exact conditioning in GPs. We exploit this connection to develop an efficient online training algorithm that interleaves conditioning and optimization. Our findings suggest that VBLL networks significantly outperform GPs and other BNN architectures on tasks with complex input correlations, and match the performance of well-tuned GPs on established benchmark tasks.
Understanding the properties of excited states of complex molecules is crucial for many chemical and physical processes. Calculating these properties is often significantly more resource-intensive than calculating their ground state counterparts. We present a quantum machine learning model that predicts excited-state properties from the molecular ground state for different geometric configurations. The model comprises a symmetry-invariant quantum neural network and a conventional neural network and is able to provide accurate predictions with only a few training data points. The proposed procedure is fully NISQ compatible. This is achieved by using a quantum circuit that requires a number of parameters linearly proportional to the number of molecular orbitals, along with a parameterized measurement observable, thereby reducing the number of necessary measurements. We benchmark the algorithm on three different molecules with three different system sizes: $H_2$ with four orbitals, LiH with five orbitals, and $H_4$ with six orbitals. For these molecules, we predict the excited state transition energies and transition dipole moments. We show that, in many cases, the procedure is able to outperform various classical models (support vector machines, Gaussian processes, and neural networks) that rely solely on classical features, by up to two orders of magnitude in the test mean squared error.
Bayesian Optimisation (BO) is a state-of-the-art global optimisation technique for black-box problems where derivative information is unavailable, and sample efficiency is crucial. However, improving the general scalability of BO has proved challenging. Here, we explore Latent Space Bayesian Optimisation (LSBO), that applies dimensionality reduction to perform BO in a reduced-dimensional subspace. While early LSBO methods used (linear) random projections (Wang et al., 2013), we employ Variational Autoencoders (VAEs) to manage more complex data structures and general DR tasks. Building on Grosnit et. al. (2021), we analyse the VAE-based LSBO framework, focusing on VAE retraining and deep metric loss. We suggest a few key corrections in their implementation, originally designed for tasks such as molecule generation, and reformulate the algorithm for broader optimisation purposes. Our numerical results show that structured latent manifolds improve BO performance. Additionally, we examine the use of the Mat\'{e}rn-$\frac{5}{2}$ kernel for Gaussian Processes in this LSBO context. We also integrate Sequential Domain Reduction (SDR), a standard global optimization efficiency strategy, into BO. SDR is included in a GPU-based environment using \textit{BoTorch}, both in the original and VAE-generated latent spaces, marking the first application of SDR within LSBO.
In this study, we focus on developing efficient calibration methods via Bayesian decision-making for the family of compartmental epidemiological models. The existing calibration methods usually assume that the compartmental model is cheap in terms of its output and gradient evaluation, which may not hold in practice when extending them to more general settings. Therefore, we introduce model calibration methods based on a "graybox" Bayesian optimization (BO) scheme, more efficient calibration for general epidemiological models. This approach uses Gaussian processes as a surrogate to the expensive model, and leverages the functional structure of the compartmental model to enhance calibration performance. Additionally, we develop model calibration methods via a decoupled decision-making strategy for BO, which further exploits the decomposable nature of the functional structure. The calibration efficiencies of the multiple proposed schemes are evaluated based on various data generated by a compartmental model mimicking real-world epidemic processes, and real-world COVID-19 datasets. Experimental results demonstrate that our proposed graybox variants of BO schemes can efficiently calibrate computationally expensive models and further improve the calibration performance measured by the logarithm of mean square errors and achieve faster performance convergence in terms of BO iterations. We anticipate that the proposed calibration methods can be extended to enable fast calibration of more complex epidemiological models, such as the agent-based models.
We introduce a novel algorithm for controlling linear time invariant systems in a tracking problem. The controller is based on a Gaussian Process (GP) whose realizations satisfy a system of linear ordinary differential equations with constant coefficients. Control inputs for tracking are determined by conditioning the prior GP on the setpoints, i.e. control as inference. The resulting Model Predictive Control scheme incorporates pointwise soft constraints by introducing virtual setpoints to the posterior Gaussian process. We show theoretically that our controller satisfies asymptotical stability for the optimal control problem by leveraging general results from Bayesian inference and demonstrate this result in a numerical example.
Unconstrained global optimisation aims to optimise expensive-to-evaluate black-box functions without gradient information. Bayesian optimisation, one of the most well-known techniques, typically employs Gaussian processes as surrogate models, leveraging their probabilistic nature to balance exploration and exploitation. However, Gaussian processes become computationally prohibitive in high-dimensional spaces. Recent alternatives, based on inverse distance weighting (IDW) and radial basis functions (RBFs), offer competitive, computationally lighter solutions. Despite their efficiency, both traditional global and Bayesian optimisation strategies suffer from the myopic nature of their acquisition functions, which focus solely on immediate improvement neglecting future implications of the sequential decision making process. Nonmyopic acquisition functions devised for the Bayesian setting have shown promise in improving long-term performance. Yet, their use in deterministic strategies with IDW and RBF remains unexplored. In this work, we introduce novel nonmyopic acquisition strategies tailored to IDW- and RBF-based global optimisation. Specifically, we develop dynamic programming-based paradigms, including rollout and multi-step scenario-based optimisation schemes, to enable lookahead acquisition. These methods optimise a sequence of query points over a horizon (instead of only at the next step) by predicting the evolution of the surrogate model, inherently managing the exploration-exploitation trade-off in a systematic way via optimisation techniques. The proposed approach represents a significant advance in extending nonmyopic acquisition principles, previously confined to Bayesian optimisation, to the deterministic framework. Empirical results on synthetic and hyperparameter tuning benchmark problems demonstrate that these nonmyopic methods outperform conventional myopic approaches.
The opaque nature of transformer-based models, particularly in applications susceptible to unethical practices such as dark-patterns in user interfaces, requires models that integrate uncertainty quantification to enhance trust in predictions. This study focuses on dark-pattern detection, deceptive design choices that manipulate user decisions, undermining autonomy and consent. We propose a differential fine-tuning approach implemented at the final classification head via uncertainty quantification with transformer-based pre-trained models. Employing a dense neural network (DNN) head architecture as a baseline, we examine two methods capable of quantifying uncertainty: Spectral-normalized Neural Gaussian Processes (SNGPs) and Bayesian Neural Networks (BNNs). These methods are evaluated on a set of open-source foundational models across multiple dimensions: model performance, variance in certainty of predictions and environmental impact during training and inference phases. Results demonstrate that integrating uncertainty quantification maintains performance while providing insights into challenging instances within the models. Moreover, the study reveals that the environmental impact does not uniformly increase with the incorporation of uncertainty quantification techniques. The study's findings demonstrate that uncertainty quantification enhances transparency and provides measurable confidence in predictions, improving the explainability and clarity of black-box models. This facilitates informed decision-making and mitigates the influence of dark-patterns on user interfaces. These results highlight the importance of incorporating uncertainty quantification techniques in developing machine learning models, particularly in domains where interpretability and trustworthiness are critical.
Recently, there has been an increasing interest in performing post-hoc uncertainty estimation about the predictions of pre-trained deep neural networks (DNNs). Given a pre-trained DNN via back-propagation, these methods enhance the original network by adding output confidence measures, such as error bars, without compromising its initial accuracy. In this context, we introduce a novel family of sparse variational Gaussian processes (GPs), where the posterior mean is fixed to any continuous function when using a universal kernel. Specifically, we fix the mean of this GP to the output of the pre-trained DNN, allowing our approach to effectively fit the GP's predictive variances to estimate the DNN prediction uncertainty. Our approach leverages variational inference (VI) for efficient stochastic optimization, with training costs that remain independent of the number of training points, scaling efficiently to large datasets such as ImageNet. The proposed method, called fixed mean GP (FMGP), is architecture-agnostic, relying solely on the pre-trained model's outputs to adjust the predictive variances. Experimental results demonstrate that FMGP improves both uncertainty estimation and computational efficiency when compared to state-of-the-art methods.
Estimates of seismic wave speeds in the Earth (seismic velocity models) are key input parameters to earthquake simulations for ground motion prediction. Owing to the non-uniqueness of the seismic inverse problem, typically many velocity models exist for any given region. The arbitrary choice of which velocity model to use in earthquake simulations impacts ground motion predictions. However, current hazard analysis methods do not account for this source of uncertainty. We present a proof-of-concept ground motion prediction workflow for incorporating uncertainties arising from inconsistencies between existing seismic velocity models. Our analysis is based on the probabilistic fusion of overlapping seismic velocity models using scalable Gaussian process (GP) regression. Specifically, we fit a GP to two synthetic 1-D velocity profiles simultaneously, and show that the predictive uncertainty accounts for the differences between the models. We subsequently draw velocity model samples from the predictive distribution and estimate peak ground displacement using acoustic wave propagation through the velocity models. The resulting distribution of possible ground motion amplitudes is much wider than would be predicted by simulating shaking using only the two input velocity models. This proof-of-concept illustrates the importance of probabilistic methods for physics-based seismic hazard analysis.
Linear Quadratic Regulator (LQR) is often combined with feedback linearization (FBL) for nonlinear systems that have the nonlinearity additive to the input. Conventional approaches estimate and cancel the nonlinearity based on the first principle or data-driven methods such as Gaussian Processes (GPs). However, the former needs an elaborate modeling process, and the latter provides a fixed learned model, which may be suffering when the model dynamics are changing. In this letter, we take a Deep Neural Network (DNN) using a real-time-updated dataset to approximate the unknown nonlinearity while the controller is running. Spectrally normalizing the weights in each time-step, we stably incorporate the DNN prediction to an LQR controller and compensate for the nonlinear term. Leveraging the property of the bounded Lipschitz constant of the DNN, we provide theoretical analysis and locally exponential stability of the proposed controller. Simulation results show that our controller significantly outperforms Baseline controllers in trajectory tracking cases.
Incorporating learning-based models, such as artificial neural networks or Gaussian processes, into model predictive control (MPC) strategies can significantly improve control performance and online adaptation capabilities for real-world applications. Still, enabling state-of-the-art implementations of learning-based models for MPC is complicated by the challenge of interfacing machine learning frameworks with real-time optimal control software. This work aims at filling this gap by incorporating external sensitivities in sequential quadratic programming solvers for nonlinear optimal control. To this end, we provide L4acados, a general framework for incorporating Python-based residual models in the real-time optimal control software acados. By computing external sensitivities via a user-defined Python module, L4acados enables the implementation of MPC controllers with learning-based residual models in acados, while supporting parallelization of sensitivity computations when preparing the quadratic subproblems. We demonstrate significant speed-ups and superior scaling properties of L4acados compared to available software using a neural-network-based control example. Last, we provide an efficient and modular real-time implementation of Gaussian process-based MPC using L4acados, which is applied to two hardware examples: autonomous miniature racing, as well as motion control of a full-scale autonomous vehicle for an ISO lane change maneuver.
In recent decades, statisticians have been increasingly encountering spatial data that exhibit non-Gaussian behaviors such as asymmetry and heavy-tailedness. As a result, the assumptions of symmetry and fixed tail weight in Gaussian processes have become restrictive and may fail to capture the intrinsic properties of the data. To address the limitations of the Gaussian models, a variety of skewed models has been proposed, of which the popularity has grown rapidly. These skewed models introduce parameters that govern skewness and tail weight. Among various proposals in the literature, unified skewed distributions, such as the Unified Skew-Normal (SUN), have received considerable attention. In this work, we revisit a more concise and intepretable re-parameterization of the SUN distribution and apply the distribution to random fields by constructing a generalized unified skew-normal (GSUN) spatial process. We demonstrate that the GSUN is a valid spatial process by showing its vanishing correlation in large distances and provide the corresponding spatial interpolation method. In addition, we develop an inference mechanism for the GSUN process using the concept of neural Bayes estimators with deep graphical attention networks (GATs) and encoder transformer. We show the superiority of our proposed estimator over the conventional CNN-based architectures regarding stability and accuracy by means of a simulation study and application to Pb-contaminated soil data. Furthermore, we show that the GSUN process is different from the conventional Gaussian processes and Tukey g-and-h processes, through the probability integral transform (PIT).
Bayesian optimization (BO) is a sequential approach for optimizing black-box objective functions using zeroth-order noisy observations. In BO, Gaussian processes (GPs) are employed as probabilistic surrogate models to estimate the objective function based on past observations, guiding the selection of future queries to maximize utility. However, the performance of BO heavily relies on the quality of these probabilistic estimates, which can deteriorate significantly under model misspecification. To address this issue, we introduce localized online conformal prediction-based Bayesian optimization (LOCBO), a BO algorithm that calibrates the GP model through localized online conformal prediction (CP). LOCBO corrects the GP likelihood based on predictive sets produced by LOCBO, and the corrected GP likelihood is then denoised to obtain a calibrated posterior distribution on the objective function. The likelihood calibration step leverages an input-dependent calibration threshold to tailor coverage guarantees to different regions of the input space. Under minimal noise assumptions, we provide theoretical performance guarantees for LOCBO's iterates that hold for the unobserved objective function. These theoretical findings are validated through experiments on synthetic and real-world optimization tasks, demonstrating that LOCBO consistently outperforms state-of-the-art BO algorithms in the presence of model misspecification.
In computational biology, predictive models are widely used to address complex tasks, but their performance can suffer greatly when applied to data from different distributions. The current state-of-the-art domain adaptation method for high-dimensional data aims to mitigate these issues by aligning the input dependencies between training and test data. However, this approach requires centralized access to both source and target domain data, raising concerns about data privacy, especially when the data comes from multiple sources. In this paper, we introduce a privacy-preserving federated framework for unsupervised domain adaptation in high-dimensional settings. Our method employs federated training of Gaussian processes and weighted elastic nets to effectively address the problem of distribution shift between domains, while utilizing secure aggregation and randomized encoding to protect the local data of participating data owners. We evaluate our framework on the task of age prediction using DNA methylation data from multiple tissues, demonstrating that our approach performs comparably to existing centralized methods while maintaining data privacy, even in distributed environments where data is spread across multiple institutions. Our framework is the first privacy-preserving solution for high-dimensional domain adaptation in federated environments, offering a promising tool for fields like computational biology and medicine, where protecting sensitive data is essential.
Gaussian processes (GPs) can provide a principled approach to uncertainty quantification with easy-to-interpret kernel hyperparameters, such as the lengthscale, which controls the correlation distance of function values. However, selecting an appropriate kernel can be challenging. Deep GPs avoid manual kernel engineering by successively parameterizing kernels with GP layers, allowing them to learn low-dimensional embeddings of the inputs that explain the output data. Following the architecture of deep neural networks, the most common deep GPs warp the input space layer-by-layer but lose all the interpretability of shallow GPs. An alternative construction is to successively parameterize the lengthscale of a kernel, improving the interpretability but ultimately giving away the notion of learning lower-dimensional embeddings. Unfortunately, both methods are susceptible to particular pathologies which may hinder fitting and limit their interpretability. This work proposes a novel synthesis of both previous approaches: Thin and Deep GP (TDGP). Each TDGP layer defines locally linear transformations of the original input data maintaining the concept of latent embeddings while also retaining the interpretation of lengthscales of a kernel. Moreover, unlike the prior solutions, TDGP induces non-pathological manifolds that admit learning lower-dimensional representations. We show with theoretical and experimental results that i) TDGP is, unlike previous models, tailored to specifically discover lower-dimensional manifolds in the input data, ii) TDGP behaves well when increasing the number of layers, and iii) TDGP performs well in standard benchmark datasets.
Solving systems of partial differential equations (PDEs) is a fundamental task in computational science, traditionally addressed by numerical solvers. Recent advancements have introduced neural operators and physics-informed neural networks (PINNs) to tackle PDEs, achieving reduced computational costs at the expense of solution quality and accuracy. Gaussian processes (GPs) have also been applied to linear PDEs, with the advantage of always yielding precise solutions. In this work, we propose Boundary Ehrenpreis-Palamodov Gaussian Processes (B-EPGPs), a novel framework for constructing GP priors that satisfy both general systems of linear PDEs with constant coefficients and linear boundary conditions. We explicitly construct GP priors for representative PDE systems with practical boundary conditions. Formal proofs of correctness are provided and empirical results demonstrating significant accuracy improvements over state-of-the-art neural operator approaches.
We give a dimension-independent sparsification result for suprema of centered Gaussian processes: Let $T$ be any (possibly infinite) bounded set of vectors in $\mathbb{R}^n$, and let $\{{\boldsymbol{X}}_t\}_{t\in T}$ be the canonical Gaussian process on $T$. We show that there is an $O_\varepsilon(1)$-size subset $S \subseteq T$ and a set of real values $\{c_s\}_{s \in S}$ such that $\sup_{s \in S} \{{\boldsymbol{X}}_s + c_s\}$ is an $\varepsilon$-approximator of $\sup_{t \in T} {\boldsymbol{X}}_t$. Notably, the size of $S$ is completely independent of both the size of $T$ and of the ambient dimension $n$. We use this to show that every norm is essentially a junta when viewed as a function over Gaussian space: Given any norm $\nu(x)$ on $\mathbb{R}^n$, there is another norm $\psi(x)$ which depends only on the projection of $x$ along $O_\varepsilon(1)$ directions, for which $\psi({\boldsymbol{g}})$ is a multiplicative $(1 \pm \varepsilon)$-approximation of $\nu({\boldsymbol{g}})$ with probability $1-\varepsilon$ for ${\boldsymbol{g}} \sim N(0,I_n)$. We also use our sparsification result for suprema of centered Gaussian processes to give a sparsification lemma for convex sets of bounded geometric width: Any intersection of (possibly infinitely many) halfspaces in $\mathbb{R}^n$ that are at distance $O(1)$ from the origin is $\varepsilon$-close, under $N(0,I_n)$, to an intersection of only $O_\varepsilon(1)$ many halfspaces. We describe applications to agnostic learning and tolerant property testing.