Sergio Calvo-Ordoñez

Richard Bergna, Sergio Calvo-Ordoñez, Felix L. Opolka et al.

We propose a novel Stochastic Differential Equation (SDE) framework to address the problem of learning uncertainty-aware representations for graph-structured data. While Graph Neural Ordinary Differential Equations (GNODEs) have shown promise in learning node representations, they lack the ability to quantify uncertainty. To address this, we introduce Latent Graph Neural Stochastic Differential Equations (LGNSDE), which enhance GNODE by embedding randomness through a Bayesian prior-posterior mechanism for epistemic uncertainty and Brownian motion for aleatoric uncertainty. By leveraging the existence and uniqueness of solutions to graph-based SDEs, we prove that the variance of the latent space bounds the variance of model outputs, thereby providing theoretically sensible guarantees for the uncertainty estimates. Furthermore, we show mathematically that LGNSDEs are robust to small perturbations in the input, maintaining stability over time. Empirical results across several benchmarks demonstrate that our framework is competitive in out-of-distribution detection, robustness to noise, and active learning, underscoring the ability of LGNSDEs to quantify uncertainty reliably. Code is available at \href{https://github.com/Richard-Bergna/GraphNeuralSDE}{\texttt{github.com/Richard-Bergna/GraphNeuralSDE}}.

Sergio Calvo-Ordoñez, Konstantina Palla, Kamil Ciosek

Recent work has shown that training wide neural networks with gradient descent is formally equivalent to computing the mean of the posterior distribution in a Gaussian Process (GP) with the Neural Tangent Kernel (NTK) as the prior covariance and zero aleatoric noise \parencite{jacot2018neural}. In this paper, we extend this framework in two ways. First, we show how to deal with non-zero aleatoric noise. Second, we derive an estimator for the posterior covariance, giving us a handle on epistemic uncertainty. Our proposed approach integrates seamlessly with standard training pipelines, as it involves training a small number of additional predictors using gradient descent on a mean squared error loss. We demonstrate the proof-of-concept of our method through empirical evaluation on synthetic regression.

Richard Bergna, Stefan Depeweg, Sergio Calvo-Ordoñez et al.

Reliable uncertainty estimates are crucial for deploying pretrained models; yet, many strong methods for quantifying uncertainty require retraining, Monte Carlo sampling, or expensive second-order computations and may alter a frozen backbone's predictions. To address this, we introduce Gaussian Process Activations (GAPA), a post-hoc method that shifts Bayesian modeling from weights to activations. GAPA replaces standard nonlinearities with Gaussian-process activations whose posterior mean exactly matches the original activation, preserving the backbone's point predictions by construction while providing closed-form epistemic variances in activation space. To scale to modern architectures, we use a sparse variational inducing-point approximation over cached training activations, combined with local k-nearest-neighbor subset conditioning, enabling deterministic single-pass uncertainty propagation without sampling, backpropagation, or second-order information. Across regression, classification, image segmentation, and language modeling, GAPA matches or outperforms strong post-hoc baselines in calibration and out-of-distribution detection while remaining efficient at test time.

Sergio Calvo-Ordoñez, Jonathan Plenk, Richard Bergna et al.

Performing gradient descent in a wide neural network is equivalent to computing the posterior mean of a Gaussian Process with the Neural Tangent Kernel (NTK-GP), for a specific choice of prior mean and with zero observation noise. However, existing formulations of this result have two limitations: i) the resultant NTK-GP assumes no noise in the observed target variables, which can result in suboptimal predictions with noisy data; ii) it is unclear how to extend the equivalence to an arbitrary prior mean, a crucial aspect of formulating a well-specified model. To address the first limitation, we introduce a regularizer into the neural network's training objective, formally showing its correspondence to incorporating observation noise into the NTK-GP model. To address the second, we introduce a \textit{shifted network} that enables arbitrary prior mean functions. This approach allows us to perform gradient descent on a single neural network, without expensive ensembling or kernel matrix inversion. Our theoretical insights are validated empirically, with experiments exploring different values of observation noise and network architectures.

Sergio Calvo-Ordoñez, Jonathan Plenk, Richard Bergna et al.

Bayesian Last Layers (BLLs) provide a convenient and computationally efficient way to estimate uncertainty in neural networks. However, they underestimate epistemic uncertainty because they apply a Bayesian treatment only to the final layer, ignoring uncertainty induced by earlier layers. We propose a method that improves BLLs by leveraging a projection of Neural Tangent Kernel (NTK) features onto the space spanned by the last-layer features. This enables posterior inference that accounts for variability of the full network while retaining the low computational cost of inference of a standard BLL. We show that our method yields posterior variances that are provably greater or equal to those of a standard BLL, correcting its tendency to underestimate epistemic uncertainty. To further reduce computational cost, we introduce a uniform subsampling scheme for estimating the projection matrix and for posterior inference. We derive approximation bounds for both types of sub-sampling. Empirical evaluations on UCI regression, contextual bandits, image classification, and out-of-distribution detection tasks in image and tabular datasets, demonstrate improved calibration and uncertainty estimates compared to standard BLLs and competitive baselines, while reducing computational cost.