GNN that is sensitive to various distribution shifts.

We investigate the impact of limited data on training pairwise energy-based models for inverse problems aimed at identifying interaction networks. Utilizing the Gaussian model as testbed, we dissect training trajectories across the eigenbasis of the coupling matrix, exploiting the independent evolution of eigenmodes and revealing that the learning timescales are tied to the spectral decomposition of the empirical covariance matrix. We see that optimal points for early stopping arise from the interplay between these timescales and the initial conditions of training. Moreover, we show that finite data corrections can be accurately modeled through asymptotic random matrix theory calculations and provide the counterpart of generalized cross-validation in the energy based model context. Our analytical framework extends to binary-variable maximum-entropy pairwise models with minimal variations. These findings offer strategies to control overfitting in discrete-variable models through empirical shrinkage corrections, improving the management of overfitting in energy-based generative models.

In domains with interdependent data, such as graphs, quantifying the epistemic uncertainty of a Graph Neural Network (GNN) is challenging as uncertainty can arise at different structural scales. Existing techniques neglect this issue or only distinguish between structure-aware and structure-agnostic uncertainty without combining them into a single measure. We propose GEBM, an energy-based model (EBM) that provides high-quality uncertainty estimates by aggregating energy at different structural levels that naturally arise from graph diffusion. In contrast to logit-based EBMs, we provably induce an integrable density in the data space by regularizing the energy function. We introduce an evidential interpretation of our EBM that significantly improves the predictive robustness of the GNN. Our framework is a simple and effective post hoc method applicable to any pre-trained GNN that is sensitive to various distribution shifts. It consistently achieves the best separation of in-distribution and out-of-distribution data on 6 out of 7 anomaly types while having the best average rank over shifts on \emph{all} datasets.

For the assignment problem where multiple indivisible items are allocated to a group of agents given their ordinal preferences, we design randomized mechanisms that satisfy first-choice maximality (FCM), i.e., maximizing the number of agents assigned their first choices, together with Pareto efficiency (PE). Our mechanisms also provide guarantees of ex-ante and ex-post fairness. The generalized eager Boston mechanism is ex-ante envy-free, and ex-post envy-free up to one item (EF1). The generalized probabilistic Boston mechanism is also ex-post EF1, and satisfies ex-ante efficiency instead of fairness. We also show that no strategyproof mechanism satisfies ex-post PE, EF1, and FCM simultaneously. In doing so, we expand the frontiers of simultaneously providing efficiency and both ex-ante and ex-post fairness guarantees for the assignment problem.