gaussian process
Two-Sided Bounds for Entropic Optimal Transport via a Rate-Distortion Integral
We show that the maximum expected inner product between a random vector and the standard normal vector over all couplings subject to a mutual information constraint or regularization is equivalent to a truncated integral involving the rate-distortion function, up to universal multiplicative constants. The proof is based on a lifting technique, which constructs a Gaussian process indexed by a random subset of the type class of the probability distribution involved in the information-theoretic inequality, and then applying a form of the majorizing measure theorem.
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Inverse-Free Sparse Variational Gaussian Processes
Cortinovis, Stefano, Aitchison, Laurence, Eleftheriadis, Stefanos, van der Wilk, Mark
Gaussian processes (GPs) offer appealing properties but are costly to train at scale. Sparse variational GP (SVGP) approximations reduce cost yet still rely on Cholesky decompositions of kernel matrices, ill-suited to low-precision, massively parallel hardware. While one can construct valid variational bounds that rely only on matrix multiplications (matmuls) via an auxiliary matrix parameter, optimising them with off-the-shelf first-order methods is challenging. We make the inverse-free approach practical by proposing a better-conditioned bound and deriving a matmul-only natural-gradient update for the auxiliary parameter, markedly improving stability and convergence. We further provide simple heuristics, such as step-size schedules and stopping criteria, that make the overall optimisation routine fit seamlessly into existing workflows. Across regression and classification benchmarks, we demonstrate that our method 1) serves as a drop-in replacement in SVGP-based models (e.g., deep GPs), 2) recovers similar performance to traditional methods, and 3) can be faster than baselines when well tuned.
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Transfer Learning in Bayesian Optimization for Aircraft Design
Tfaily, Ali, Diouane, Youssef, Bartoli, Nathalie, Kokkolaras, Michael
The use of transfer learning within Bayesian optimization addresses the disadvantages of the so-called \textit{cold start} problem by using source data to aid in the optimization of a target problem. We present a method that leverages an ensemble of surrogate models using transfer learning and integrates it in a constrained Bayesian optimization framework. We identify challenges particular to aircraft design optimization related to heterogeneous design variables and constraints. We propose the use of a partial-least-squares dimension reduction algorithm to address design space heterogeneity, and a \textit{meta} data surrogate selection method to address constraint heterogeneity. Numerical benchmark problems and an aircraft conceptual design optimization problem are used to demonstrate the proposed methods. Results show significant improvement in convergence in early optimization iterations compared to standard Bayesian optimization, with improved prediction accuracy for both objective and constraint surrogate models.
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Bayesian Scattering: A Principled Baseline for Uncertainty on Image Data
Fichera, Bernardo, Ivkovic, Zarko, Jorner, Kjell, Hennig, Philipp, Borovitskiy, Viacheslav
Uncertainty quantification for image data is dominated by complex deep learning methods, yet the field lacks an interpretable, mathematically grounded baseline. We propose Bayesian scattering to fill this gap, serving as a first-step baseline akin to the role of Bayesian linear regression for tabular data. Our method couples the wavelet scattering transform-a deep, non-learned feature extractor-with a simple probabilistic head. Because scattering features are derived from geometric principles rather than learned, they avoid overfitting the training distribution. This helps provide sensible uncertainty estimates even under significant distribution shifts. We validate this on diverse tasks, including medical imaging under institution shift, wealth mapping under country-to-country shift, and Bayesian optimization of molecular properties. Our results suggest that Bayesian scattering is a solid baseline for complex uncertainty quantification methods.
Integrative Learning of Dynamically Evolving Multiplex Graphs and Nodal Attributes Using Neural Network Gaussian Processes with an Application to Dynamic Terrorism Graphs
Rodriguez-Acosta, Jose, Guha, Sharmistha, Patel, Lekha, Shuler, Kurtis
Exploring the dynamic co-evolution of multiplex graphs and nodal attributes is a compelling question in criminal and terrorism networks. This article is motivated by the study of dynamically evolving interactions among prominent terrorist organizations, considering various organizational attributes like size, ideology, leadership, and operational capacity. Statistically principled integration of multiplex graphs with nodal attributes is significantly challenging due to the need to leverage shared information within and across layers, account for uncertainty in predicting unobserved links, and capture temporal evolution of node attributes. These difficulties increase when layers are partially observed, as in terrorism networks where connections are deliberately hidden to obscure key relationships. To address these challenges, we present a principled methodological framework to integrate the multiplex graph layers and nodal attributes. The approach employs time-varying stochastic latent factor models, leveraging shared latent factors to capture graph structure and its co-evolution with node attributes. Latent factors are modeled using Gaussian processes with an infinitely wide deep neural network-based covariance function, termed neural network Gaussian processes (NN-GP). The NN-GP framework on latent factors exploits the predictive power of Bayesian deep neural network architecture while propagating uncertainty for reliability. Simulation studies highlight superior performance of the proposed approach in achieving inferential objectives. The approach, termed as dynamic joint learner, enables predictive inference (with uncertainty) of diverse unobserved dynamic relationships among prominent terrorist organizations and their organization-specific attributes, as well as clustering behavior in terms of friend-and-foe relationships, which could be informative in counter-terrorism research.
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- Information Technology > Modeling & Simulation (1.00)
- Information Technology > Artificial Intelligence > Representation & Reasoning > Uncertainty > Bayesian Inference (0.93)
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- Information Technology > Artificial Intelligence > Machine Learning > Learning Graphical Models > Directed Networks > Bayesian Learning (0.67)
Learning to Learn Dense Gaussian Processes for Few-Shot Learning
Gaussian processes with deep neural networks demonstrate to be a strong learner for few-shot learning since they combine the strength of deep learning and kernels while being able to well capture uncertainty. However, it remains an open problem to leverage the shared knowledge provided by related tasks. In this paper, we propose to learn Gaussian processes with dense inducing variables by meta-learning for few-shot learning. In contrast to sparse Gaussian processes, we define a set of dense inducing variables to be of a much larger size than the support set in each task, which collects prior knowledge from experienced tasks. The dense inducing variables specify a shared Gaussian process prior over prediction functions of all tasks, which are learned in a variational inference framework and offer a strong inductive bias for learning new tasks. To achieve task-specific prediction functions, we propose to adapt the inducing variables to each task by efficient gradient descent. We conduct extensive experiments on common benchmark datasets for a variety of few-shot learning tasks. Our dense Gaussian processes present significant improvements over vanilla Gaussian processes and comparable or even better performance with state-of-the-art methods.
Kriging via variably scaled kernels
Audone, Gianluca, Marchetti, Francesco, Perracchione, Emma, Rossini, Milvia
Classical Gaussian processes and Kriging models are commonly based on stationary kernels, whereby correlations between observations depend exclusively on the relative distance between scattered data. While this assumption ensures analytical tractability, it limits the ability of Gaussian processes to represent heterogeneous correlation structures. In this work, we investigate variably scaled kernels as an effective tool for constructing non-stationary Gaussian processes by explicitly modifying the correlation structure of the data. Through a scaling function, variably scaled kernels alter the correlations between data and enable the modeling of targets exhibiting abrupt changes or discontinuities. We analyse the resulting predictive uncertainty via the variably scaled kernel power function and clarify the relationship between variably scaled kernels-based constructions and classical non-stationary kernels. Numerical experiments demonstrate that variably scaled kernels-based Gaussian processes yield improved reconstruction accuracy and provide uncertainty estimates that reflect the underlying structure of the data
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Gaussian Process Limit Reveals Structural Benefits of Graph Transformers
Ayday, Nil, Yang, Lingchu, Ghoshdastidar, Debarghya
Graph transformers are the state-of-the-art for learning from graph-structured data and are empirically known to avoid several pitfalls of message-passing architectures. However, there is limited theoretical analysis on why these models perform well in practice. In this work, we prove that attention-based architectures have structural benefits over graph convolutional networks in the context of node-level prediction tasks. Specifically, we study the neural network gaussian process limits of graph transformers (GAT, Graphormer, Specformer) with infinite width and infinite heads, and derive the node-level and edge-level kernels across the layers. Our results characterise how the node features and the graph structure propagate through the graph attention layers. As a specific example, we prove that graph transformers structurally preserve community information and maintain discriminative node representations even in deep layers, thereby preventing oversmoothing. We provide empirical evidence on synthetic and real-world graphs that validate our theoretical insights, such as integrating informative priors and positional encoding can improve performance of deep graph transformers.
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Streaming Sparse Gaussian Process Approximations
Sparse pseudo-point approximations for Gaussian process (GP) models provide a suite of methods that support deployment of GPs in the large data regime and enable analytic intractabilities to be sidestepped. However, the field lacks a principled method to handle streaming data in which both the posterior distribution over function values and the hyperparameter estimates are updated in an online fashion. The small number of existing approaches either use suboptimal hand-crafted heuristics for hyperparameter learning, or suffer from catastrophic forgetting or slow updating when new data arrive. This paper develops a new principled framework for deploying Gaussian process probabilistic models in the streaming setting, providing methods for learning hyperparameters and optimising pseudo-input locations. The proposed framework is assessed using synthetic and real-world datasets.
Gaussian process based nonlinear latent structure discovery in multivariate spike train data
A large body of recent work focuses on methods for extracting low-dimensional latent structure from multi-neuron spike train data. Most such methods employ either linear latent dynamics or linear mappings from latent space to log spike rates. Here we propose a doubly nonlinear latent variable model that can identify low-dimensional structure underlying apparently high-dimensional spike train data. We introduce the Poisson Gaussian-Process Latent Variable Model (P-GPLVM), which consists of Poisson spiking observations and two underlying Gaussian processes--one governing a temporal latent variable and another governing a set of nonlinear tuning curves. The use of nonlinear tuning curves enables discovery of low-dimensional latent structure even when spike responses exhibit high linear dimensionality (e.g., as found in hippocampal place cell codes). To learn the model from data, we introduce the decoupled Laplace approximation, a fast approximate inference method that allows us to efficiently optimize the latent path while marginalizing over tuning curves. We show that this method outperforms previous Laplace-approximation-based inference methods in both the speed of convergence and accuracy. We apply the model to spike trains recorded from hippocampal place cells and show that it compares favorably to a variety of previous methods for latent structure discovery, including variational auto-encoder (VAE) based methods that parametrize the nonlinear mapping from latent space to spike rates with a deep neural network.