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Different Statistical Perspectives for Understanding Generalisation in Graph Neural Networks

arXiv.org Machine Learning

Graph Neural Networks (GNN) are currently the most popular approach for learning and prediction on graph-structured data and are deployed in various fields, from social network analysis to drug discovery. However, there is limited mathematical understanding of the performance of GNNs. We discuss the various perspectives used to study statistical generalisation in GNNs. We identify three broad frameworks. The first approach, rooted in learning theory, relies on uniform convergence bounds and the complexity of the hypothesis class of specific GNN architectures. This approach also builds on the expressivity of GNNs, typically studied through the lens of graph isomorphism tests. The second principle is to simplify the neural architecture by analysing GNNs under the asymptotics of infinitely many parameters or infinite graph size. This approach approximates GNNs using Gaussian processes, neural tangent kernels or graphon neural network operators, which allow studying the generalisation or stability of trained GNNs. The third framework studies GNNs under random graph models, often the contextual stochastic block model, and derives non-asymptotic error rates using tools from high-dimensional statistics. We highlight some key theoretical results and discuss a few limitations and open research questions for each perspective.


Super-Level-Set Regression: Conditional Quantiles via Volume Minimization

arXiv.org Machine Learning

Constructing minimum-volume prediction regions that satisfy conditional coverage is a fundamental challenge in multivariate regression. Standard approaches rely on explicitly estimating the full conditional density and subsequently thresholding it. This two-step plug-in process is notoriously difficult, sensitive to estimation errors, and computationally expensive. One would like to instead optimize the region directly. Formulating a direct solution is challenging, however, because it requires minimizing a volume objective that is coupled with the conditional quantiles of the model's own estimation error. In this work, we address this challenge. We introduce super-level-set regression (SLS), a novel mathematical framework that successfully resolves this implicit coupling, allowing us to directly parameterize and optimize the geometric boundaries of the target conditional level sets. By bypassing full distribution estimation and leveraging flexible volume-preserving frontier functions, our approach natively captures complex, multimodal, and disjoint conditional structures end-to-end. Ultimately, SLS offers a new perspective on multivariate conditional quantile regression, replacing the restrictive assumptions of density-first methods with a direct geometric optimization strategy.


Analysis of Neural Collapse with Unconstrained Features

Neural Information Processing Systems

We provide the first global optimization landscape analysis of Neural Collapse-- an intriguing empirical phenomenon that arises in the last-layer classifiers and features of neural networks during the terminal phase of training. As recently reported in [1], this phenomenon implies that (i) the class means and the last-layer classifiers all collapse to the vertices of a Simplex Equiangular Tight Frame (ETF) up to scaling, and (ii) cross-example within-class variability of last-layer activations collapses to zero. We study the problem based on a simplified unconstrained feature model, which isolates the topmost layers from the classifier of the neural network. In this context, we show that the classical cross-entropy loss with weight decay has a benign global landscape, in the sense that the only global minimizers are the Simplex ETFs while all other critical points are strict saddles whose Hessian exhibit negative curvature directions. Our analysis of the simplified model not only explains what kind of features are learned in the last layer, but also shows why they can be efficiently optimized, matching the empirical observations in practical deep network architectures. These findings provide important practical implications. As an example, our experiments demonstrate that one may set the feature dimension equal to the number of classes and fix the last-layer classifier to be a Simplex ETF for network training, which reduces memory cost by over 20% on ResNet18 without sacrificing the generalization performance.


Forecast collapse of transformer-based models under squared loss in financial time series

arXiv.org Machine Learning

We study trajectory forecasting under squared loss for time series with weak conditional structure, using highly expressive prediction models. Building on the classical characterization of squared-loss risk minimization, we emphasize regimes in which the conditional expectation of future trajectories is effectively degenerate, leading to trivial Bayes-optimal predictors (flat for prices and zero for returns in standard financial settings). In this regime, increased model expressivity does not improve predictive accuracy but instead introduces spurious trajectory fluctuations around the optimal predictor. These fluctuations arise from the reuse of noise and result in increased prediction variance without any reduction in bias. This provides a process-level explanation for the degradation of Transformerbased forecasts on financial time series. We complement these theoretical results with numerical experiments on high-frequency EUR/USD exchange rate data, analyzing the distribution of trajectory-level forecasting errors. The results show that Transformer-based models yield larger errors than a simple linear benchmark on a large majority of forecasting windows, consistent with the variance-driven mechanism identified by the theory.




Learning Distributedand Fair Policiesfor Network Load Balancingas Markov Potential Game

Neural Information Processing Systems

At t 2 H inahorizonH ofthegireceiwi(t) 2 W, theworkload policy i 2 , where istheload t, a anactionai(t)= {aij(t)}Nj=1, accordingwi(t) are i(t). Q (o, a) r(o, a) Eo0[V (o0)] 2 , whereV (o0)= Ea0[Q (o0,a0) log (a0|o0)] and Q isthetargetQ network; theactorpolicy isupdatedwiththegradient r Eo[Ea [ log (a|o) Q (o, a)]].