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Graph Energy Matching: Transport-Aligned Energy-Based Modeling for Graph Generation

Balcerak, Michal, Shit, Suprosana, Prabhakar, Chinmay, Kaltenbach, Sebastian, Albergo, Michael S., Du, Yilun, Menze, Bjoern

arXiv.org Machine Learning

Energy-based models for discrete domains, such as graphs, explicitly capture relative likelihoods, naturally enabling composable probabilistic inference tasks like conditional generation or enforcing constraints at test-time. 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. This has historically resulted in a fidelity gap relative to discrete diffusion models. We introduce Graph Energy Matching (GEM), a generative framework for graphs that closes this fidelity gap. Motivated by the transport map optimization perspective of the Jordan-Kinderlehrer-Otto (JKO) scheme, GEM learns a permutation-invariant potential energy that simultaneously provides transport-aligned guidance from noise toward data and refines samples within regions of high data likelihood. Further, we introduce a sampling protocol that leverages an energy-based switch to seamlessly bridge: (i) rapid, gradient-guided transport toward high-probability regions to (ii) a mixing regime for exploration of the learned graph distribution. On molecular graph benchmarks, GEM matches or exceeds strong discrete diffusion baselines. Beyond sample quality, explicit modeling of relative likelihood enables targeted exploration at inference time, facilitating compositional generation, property-constrained sampling, and geodesic interpolation between graphs.


Matching on Balanced Nonlinear Representations for Treatment Effects Estimation

Neural Information Processing Systems

Estimating treatment effects from observational data is challenging due to the missing counterfactuals. Matching is an effective strategy to tackle this problem. The widely used matching estimators such as nearest neighbor matching (NNM) pair the treated units with the most similar control units in terms of covariates, and then estimate treatment effects accordingly. However, the existing matching estimators have poor performance when the distributions of control and treatment groups are unbalanced. Moreover, theoretical analysis suggests that the bias of causal effect estimation would increase with the dimension of covariates. In this paper, we aim to address these problems by learning low-dimensional balanced and nonlinear representations (BNR) for observational data. In particular, we convert counterfactual prediction as a classification problem, develop a kernel learning model with domain adaptation constraint, and design a novel matching estimator. The dimension of covariates will be significantly reduced after projecting data to a low-dimensional subspace. Experiments on several synthetic and real-world datasets demonstrate the effectiveness of our approach.