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A Refined Generalization Analysis for Extreme Multi-class Supervised Contrastive Representation Learning Ensemble Distributionally Robust Bayesian Optimisation The Proxy Presumption: From Semantic Embeddings to Valid Social Measures Modulated learning for private and distributed regression with just a single sample per client device Query-efficient model evaluation using cached responses Functional-prior-based approaches to Bayesian PDE-constrained inversion using physics-informed neural networks Optimal Experiments for Partial Causal Effect Identification Order-Agnostic Autoregressive Modelling with Missing Data Grokking or Glitching? How Low-Precision Drives Slingshot Loss Spikes Tuning Derivatives for Causal Fairness in Machine Learning Spherical Flows for Sampling Categorical Data Bayesian Rain Field Reconstruction using Commercial Microwave Links and Diffusion Model Priors GRALIS: A Unified Canonical Framework for Linear Attribution Methods via Riesz Representation Sharp Capacity Thresholds in Linear Associative Memory: From Winner-Take-All to Listwise Retrieval Unified Framework of Distributional Regret in Multi-Armed Bandits and Reinforcement Learning Jacobian-Velocity Bounds for Deployment Risk Under Covariate Drift Self-Attention as Transport: Limits of Symmetric Spectral Diagnostics Perturbation is All You Need for Extrapolating Language Models Adapt or Forget: Provable Tradeoffs Between Adam and SGD in Nonstationary Optimization Realizable Bayes-Consistency for General Metric Losses Graph Convolutional Support Vector Regression for Robust Spatiotemporal Forecasting of Urban Air Pollution Segmenting Human-LLM Co-authored Text via Change Point Detection Stochastic Schrödinger Diffusion Models for Pure-State Ensemble Generation Understanding Self-Supervised Learning via Latent Distribution Matching The Geometric Mechanics of Contrastive Representation Learning: Alignment Potentials, Entropic Dispersion, and Cross-modal Divergence Imbalanced Classification under Capacity Constraints On the Spectral Structure and Objective Equivalence of Orthogonal Multilabel Fisher Discriminants Partially Observed Structural Causal Models First-Order Efficiency for Probabilistic Value Estimation via A Statistical Viewpoint Robust and Fast Training via Per-Sample Clipping
Graph Energy Matching: Transport-Aligned Energy-Based Mod...
Michal Balcerak, Suprosanna Shit, Chinmay Prabhakar, Sebastian K · 2026-03-25 · via stat updates on arXiv.org

Generative modeling of discrete data, such as graphs, underpins many scientific and industrial applications, including molecular discovery and materials design. In these domains, probabilistic inference is particularly valuable, as it enables composable generation and principled incorporation of desired constraints, such as structural or functional properties. Energy-based models naturally support this goal by capturing relative likelihoods and enabling composable inference by directly enforcing constraints during inference. However, discrete energy-based models typically struggle with efficient and high-quality sampling, as off-support regions often contain spurious local minima, trapping samplers and causing training instabilities, resulting in a fidelity gap compared to discrete diffusion models. To address this gap, we introduce Graph Energy Matching (GEM), a discrete generative framework inspired by the Jordan-Kinderlehrer-Otto (JKO) transport-map optimization perspective. GEM learns a permutation-invariant potential energy that simultaneously guides discrete transport from noise toward high-likelihood graph regions and refines samples within these regions. We further introduce a sampling protocol leveraging an energy-based switching strategy, seamlessly bridging rapid, gradient-guided transport and a local mixing regime for effective exploration. On molecular graph benchmarks, GEM matches or surpasses strong discrete diffusion baselines on most reported metrics. Beyond improving generation quality, GEM's relative likelihood modeling enables targeted exploration, facilitating compositional generation, property-constrained sampling, and interpolation between graphs. Project page: https://michalbalcerak.ai/graph-energy-matching/.