Graph Neural Networks (GNNs) excel at modeling relational data but face significant challenges in high-stakes domains due to unquantified uncertainty. Conformal prediction (CP) offers statistical coverage guarantees, but existing methods often produce overly conservative prediction intervals that fail to account for graph heteroscedasticity and structural biases. While residual reweighting CP variants address some of these limitations, they neglect graph topology, cluster-specific uncertainties, and risk data leakage by reusing training sets. To address these issues, we propose Residual Reweighted GNN (RR-GNN), a framework designed to generate minimal prediction sets with provable marginal coverage guarantees. RR-GNN introduces three major innovations to enhance prediction performance. First, it employs Graph-Structured Mondrian CP to partition nodes or edges into communities based on topological features, ensuring cluster-conditional coverage that reflects heterogeneity. Second, it uses Residual-Adaptive Nonconformity Scores by training a secondary GNN on a held-out calibration set to estimate task-specific residuals, dynamically adjusting prediction intervals according to node or edge uncertainty. Third, it adopts a Cross-Training Protocol, which alternates the optimization of the primary GNN and the residual predictor to prevent information leakage while maintaining graph dependencies. We validate RR-GNN on 15 real-world graphs across diverse tasks, including node classification, regression, and edge weight prediction. Compared to CP baselines, RR-GNN achieves improved efficiency over state-of-the-art methods, with no loss of coverage.

Abstract This paper investigates the application of probabilistic prediction methodologies in route planning within a road network context. Specifically, we introduce the Conformalized Quantile Regression for Graph Autoencoders (CQR-GAE), which leverages the conformal prediction technique to offer a coverage guarantee, thus improving the reliability and robustness of our predictions. By incorporating uncertainty sets derived from CQR-GAE, we substantially improve the decision-making process in route planning under a robust optimization framework. We demonstrate the effectiveness of our approach by applying the CQR-GAE model to a real-world traffic scenario. The results indicate that our model significantly outperforms baseline methods, offering a promising avenue for advancing intelligent transportation systems.

We consider sequential treatment regimes where each unit is exposed to combinations of interventions over time. When interventions are described by qualitative labels, such as "close schools for a month due to a pandemic" or "promote this podcast to this user during this week", it is unclear which appropriate structural assumptions allow us to generalize behavioral predictions to previously unseen combinations of interventions. Standard black-box approaches mapping sequences of categorical variables to outputs are applicable, but they rely on poorly understood assumptions on how reliable generalization can be obtained, and may underperform under sparse sequences, temporal variability, and large action spaces. To approach that, we pose an explicit model for composition, that is, how the effect of sequential interventions can be isolated into modules, clarifying which data conditions allow for the identification of their combined effect at different units and time steps. We show the identification properties of our compositional model, inspired by advances in causal matrix factorization methods. Our focus is on predictive models for novel compositions of interventions instead of matrix completion tasks and causal effect estimation. We compare our approach to flexible but generic black-box models to illustrate how structure aids prediction in sparse data conditions.

Conformal Prediction (CP) algorithms estimate the uncertainty of a prediction model by calibrating its outputs on labeled data. The same calibration scheme usually applies to any model and data without modifications. The obtained prediction intervals are valid by construction but could be inefficient, i.e. unnecessarily big, if the prediction errors are not uniformly distributed over the input space. We present a general scheme to localize the intervals by training the calibration process. The standard prediction error is replaced by an optimized distance metric that depends explicitly on the object attributes. Learning the optimal metric is equivalent to training a Normalizing Flow that acts on the joint distribution of the errors and the inputs. Unlike the Error Re-weighting CP algorithm of Papadopoulos et al. (2008), the framework allows estimating the gap between nominal and empirical conditional validity. The approach is compatible with existing locally-adaptive CP strategies based on re-weighting the calibration samples and applies to any point-prediction model without retraining.

We propose a data-efficient Gaussian process-based Bayesian approach to the semi-supervised learning problem on graphs. The proposed model shows extremely competitive performance when compared to the state-of-the-art graph neural networks on semi-supervised learning benchmark experiments, and outperforms the neural networks in active learning experiments where labels are scarce. Furthermore, the model does not require a validation data set for early stopping to control over-fitting. Our model can be viewed as an instance of empirical distribution regression weighted locally by network connectivity. We further motivate the intuitive construction of the model with a Bayesian linear model interpretation where the node features are filtered by an operator related to the graph Laplacian. The method can be easily implemented by adapting off-the-shelf scalable variational inference algorithms for Gaussian processes.

The paper addresses the classical network tomography problem of inferring local traffic given origin-destination observations. Focussing on large complex public transportation systems, we build a scalable model that exploits input-output information to estimate the unobserved link/station loads and the users path preferences. Based on the reconstruction of the users' travel time distribution, the model is flexible enough to capture possible different path-choice strategies and correlations between users travelling on similar paths at similar times. The corresponding likelihood function is intractable for medium or large-scale networks and we propose two distinct strategies, namely the exact maximum-likelihood inference of an approximate but tractable model and the variational inference of the original intractable model. As an application of our approach, we consider the emblematic case of the London Underground network, where a tap-in/tap-out system tracks the start/exit time and location of all journeys in a day. A set of synthetic simulations and real data provided by Transport For London are used to validate and test the model on the predictions of observable and unobservable quantities.

We describe an approach to tensor decomposition that involves extracting a set of observable matrices from the tensor and applying an approximate joint Schur decomposition on those matrices, and we establish the corresponding first-order perturbation bounds. We develop a novel iterative Gauss-Newton algorithm for joint matrix Schur decomposition, which minimizes a nonconvex objective over the manifold of orthogonal matrices, and which is guaranteed to converge to a global optimum under certain conditions. We empirically demonstrate that our algorithm is faster and at least as accurate and robust than state-of-the-art algorithms for this problem.

Joint matrix triangularization is often used for estimating the joint eigenstructure of a set M of matrices, with applications in signal processing and machine learning. We consider the problem of approximate joint matrix triangularization when the matrices in M are jointly diagonalizable and real, but we only observe a set M' of noise perturbed versions of the matrices in M. Our main result is a first-order upper bound on the distance between any approximate joint triangularizer of the matrices in M' and any exact joint triangularizer of the matrices in M. The bound depends only on the observable matrices in M' and the noise level. In particular, it does not depend on optimization specific properties of the triangularizer, such as its proximity to critical points, that are typical of existing bounds in the literature. To our knowledge, this is the first a posteriori bound for joint matrix decomposition. We demonstrate the bound on synthetic data for which the ground truth is known.

MOTIVATION: Sequence discovery tools play a central role in several fields of computational biology. In the framework of Transcription Factor binding studies, most of the existing motif finding algorithms are computationally demanding, and they may not be able to support the increasingly large datasets produced by modern high-throughput sequencing technologies. RESULTS: We present FastMotif, a new motif discovery algorithm that is built on a recent machine learning technique referred to as Method of Moments. Based on spectral decompositions, our method is robust to model misspecifications and is not prone to locally optimal solutions. We obtain an algorithm that is extremely fast and designed for the analysis of big sequencing data. On HT-Selex data, FastMotif extracts motif profiles that match those computed by various state-of-the-art algorithms, but one order of magnitude faster. We provide a theoretical and numerical analysis of the algorithm's robustness and discuss its sensitivity with respect to the free parameters. AVAILABILITY AND IMPLEMENTATION: The Matlab code of FastMotif is available from http://lcsb-portal.uni.lu/bioinformatics. CONTACT: [email protected] SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.