NeurIPS 2025 论文列表

Mutual Information (MI) is a fundamental measure of statistical dependence widely used in representation learning. While direct optimization of MI via its definition as a Kullback-Leibler divergence (KLD) is often intractable, many recent methods have instead maximized alternative dependence measures, most notably, the Jensen-Shannon divergence (JSD) between joint and product of marginal distributions via discriminative losses. However, the connection between these surrogate objectives and MI remains poorly understood. In this work, we bridge this gap by deriving a new, tight, and tractable lower bound on KLD as a function of JSD in the general case. By specializing this bound to joint and marginal distributions, we demonstrate that maximizing the JSD-based information increases a guaranteed lower bound on mutual information. Furthermore, we revisit the practical implementation of JSD-based objectives and observe that minimizing the cross-entropy loss of a binary classifier trained to distinguish joint from marginal pairs recovers a known variational lower bound on the JSD. Extensive experiments demonstrate that our lower bound is tight when applied to MI estimation. We compared our lower bound to state-of-the-art neural estimators of variational lower bound across a range of established reference scenarios. Our lower bound estimator consistently provides a stable, low-variance estimate of a tight lower bound on MI. We also demonstrate its practical usefulness in the context of the Information Bottleneck framework. Taken together, our results provide new theoretical justifications and strong empirical evidence for using discriminative learning in MI-based representation learning.

Conformal prediction provides a powerful framework for constructing prediction intervals with finite-sample guarantees, yet its robustness under distribution shifts remains a significant challenge. This paper addresses this limitation by modeling distribution shifts using Lévy-Prokhorov (LP) ambiguity sets, which capture both local and global perturbations. We provide a self-contained overview of LP ambiguity sets and their connections to popular metrics such as Wasserstein and Total Variation. We show that the link between conformal prediction and LP ambiguity sets is a natural one: by propagating the LP ambiguity set through the scoring function, we reduce complex high-dimensional distribution shifts to manageable one-dimensional distribution shifts, enabling exact quantification of worst-case quantiles and coverage. Building on this analysis, we construct robust conformal prediction intervals that remain valid under distribution shifts, explicitly linking LP parameters to interval width and confidence levels. Experimental results on real-world datasets demonstrate the effectiveness of the proposed approach.

Diffusion models have demonstrated decent generation quality, yet their deployment in federated learning scenarios remains challenging. Due to data heterogeneity and a large number of parameters, conventional parameter averaging schemes often fail to achieve stable collaborative training of diffusion models. We reframe collaborative synthetic data generation as a cooperative sampling procedure from a mixture of decentralized distributions, each encoded by a pre-trained local diffusion model. This leverages the connection between diffusion and energy-based models, which readily supports compositional generation thereof. Consequently, we can directly obtain refined synthetic dataset, optionally with differential privacy guarantee, even without exchanging diffusion model parameters. Our framework reduces communication overhead while maintaining the generation quality, realized through an unadjusted Langevin algorithm with a convergence guarantee.

Simpson's paradox poses a challenge in probabilistic inference and decision-making. Our study revisits the paradox by re-estimating its frequency with an unbiased data generation process and reaffirms that it is not an artifact of deficient data collection. Thus, it can lead to incorrect recommendations in fields as diverse as statistics, psychology, and artificial intelligence. We show that the paradox can be resolved by assuming a minimal — though not necessarily observed — common cause (or screening) variable for the involved random variables. In our approach, conditioning on this minimal common cause establishes the correct association between events, which coincides with the conditioning (i.e., fine-grained) option of the original Simpson paradox. This resolution applies to both discrete cases of binary variables and continuous settings modeled by Gaussian variables. For a non-minimal common cause, the resolution of the paradox is possible, but detailed knowledge of the common cause is required. Our findings extend traditional understandings of the paradox and offer practical guidance for resolving apparent contradictions in probabilistic inference, ultimately enhancing decision-making processes. This point is illustrated by several examples.

Conditional sampling is a fundamental task in Bayesian statistics and generative modeling. Consider the problem of sampling from the posterior distribution $P\_{X|Y=y^\*}$ for some observation $y^\*$, where the likelihood $P\_{Y|X}$ is known, and we are given $n$ i.i.d. samples $D=\\{X\_i\\}\_{i=1}^n$ drawn from an unknown prior distribution $\pi\_X$. Suppose that $f(\hat{\pi}\_{X^n})$ is the distribution of a posterior sample generated by an algorithm (e.g. a conditional generative model or the Bayes rule) when $\hat{\pi}\_{X^n}$ is the empirical distribution of the training data. Although averaging over the randomness of the training data $D$, we have $\mathbb{E}\_D\left(\hat{\pi}\_{X^n}\right)= \pi\_X$, we do not have $\mathbb{E}\_D\left\\{f(\hat{\pi}\_{X^n})\right\\}= f(\pi\_X)$ due to the nonlinearity of $f$, leading to a bias. In this paper we propose a black-box debiasing scheme that improves the accuracy of such a naive plug-in approach. For any integer $k$ and under boundedness of the likelihood and smoothness of $f$, we generate samples $\hat{X}^{(1)},\dots,\hat{X}^{(k)}$ and weights $w\_1,\dots,w\_k$ such that $\sum_{i=1}^kw_iP\_{\hat{X}^{(i)}}$ is a $k$-th order approximation of $f(\pi\_X)$, where the generation process treats $f$ as a black-box. Our generation process achieves higher accuracy when averaged over the randomness of the training data, without degrading the variance, which can be interpreted as improving memorization without compromising generalization in generative models.

Bayesian networks (BNs), represented by directed acyclic graphs (DAGs), provide a principled framework for modeling complex dependencies among random variables. As data dimensionality increases into the tens of thousands, fitting and marginalizing a full BN becomes computationally prohibitive—particularly when inference is only needed for a small subset of variables. Estimation-collapsibility addresses this challenge by ensuring that directly fitting a submodel, obtained by ignoring non-essential variables, still yields exact inference on target variables. However, current DAG-based criterion for checking estimation-collapsibility is computationally intensive, involving exhaustive vertex searches and iterative removals. Additionally, practical applications typically identify the underlying DAG only up to its Markov equivalence class, represented by a completed partially directed acyclic graph (CPDAG). To bridge this gap, we introduce sequential $c$-simplicial sets—a novel graphical characterization of estimation-collapsibility applicable directly to CPDAGs. We further propose DSCS, a computationally efficient algorithm for verifying estimation-collapsibility within CPDAG framework that scales effectively to high-dimensional BNs. Extensive numerical experiments demonstrate the practicality, scalability, and efficiency of our proposed approach.

Modeling hierarchical latent dynamics behind time series data is critical for capturing temporal dependencies across multiple levels of abstraction in real-world tasks. However, existing temporal causal representation learning methods fail to capture such dynamics, as they fail to recover the joint distribution of hierarchical latent variables from \textit{single-timestep observed variables}. Interestingly, we find that the joint distribution of hierarchical latent variables can be uniquely determined using three conditionally independent observations. Building on this insight, we propose a Causally Hierarchical Latent Dynamic (CHiLD) identification framework. Our approach first employs temporal contextual observed variables to identify the joint distribution of multi-layer latent variables. Sequentially, we exploit the natural sparsity of the hierarchical structure among latent variables to identify latent variables within each layer. Guided by the theoretical results, we develop a time series generative model grounded in variational inference. This model incorporates a contextual encoder to reconstruct multi-layer latent variables and normalize flow-based hierarchical prior networks to impose the independent noise condition of hierarchical latent dynamics. Empirical evaluations on both synthetic and real-world datasets validate our theoretical claims and demonstrate the effectiveness of CHiLD in modeling hierarchical latent dynamics.

Causal discovery from observational data is a fundamental task in artificial intelligence, with far-reaching implications for decision-making, predictions, and interventions. Despite significant advances, existing methods can be broadly categorized as constraint-based or score-based approaches. Constraint-based methods offer rigorous causal discovery but are often hindered by small sample sizes, while score-based methods provide flexible optimization but typically forgo explicit conditional independence testing. This work explores a third avenue: developing differentiable $d$-separation scores, obtained through a percolation theory using soft logic. This enables the implementation of a new type of causal discovery method: gradient-based optimization of conditional independence constraints. Empirical evaluations demonstrate the robust performance of our approach in low-sample regimes, surpassing traditional constraint-based and score-based baselines on a real-world dataset. Code implementing the proposed method is publicly available at [https://github.com/PurdueMINDS/DAGPA](https://github.com/PurdueMINDS/DAGPA).

A fundamental challenge in probabilistic modeling is to balance expressivity and inference efficiency. Tractable probabilistic models (TPMs) aim to directly address this tradeoff by imposing constraints that guarantee efficient inference of certain queries while maintaining expressivity. In particular, probabilistic circuits (PCs) provide a unifying framework for many TPMs, by characterizing families of models as circuits satisfying different structural properties. Because the complexity of inference on PCs is a function of the circuit size, understanding the size requirements of different families of PCs is fundamental in mapping the trade-off between tractability and expressive efficiency. However, the study of expressive efficiency of circuits are often concerned with exact representations, which may not align with model learning, where we look to approximate the underlying data distribution closely by some distance measure. Moreover, due to hardness of inference tasks, exactly representing distributions while supporting tractable inference often incurs exponential size blow-ups. In this paper, we consider a natural, yet so far underexplored, question: can we avoid such size blow-up by allowing for some small approximation error? We study approximating distributions with probabilistic circuits with guarantees based on $f$-divergences, and analyze which inference queries remain well-approximated under this framework. We show that approximating an arbitrary distribution with bounded $f$-divergence is NP-hard for any model that can tractably compute marginals. In addition, we prove an exponential size gap for approximation between the class of decomposable PCs and that of decomposable and deterministic PCs.

Estimating the distribution of outcomes under counterfactual policies is critical for decision-making in domains such as recommendation, advertising, and healthcare. We propose and analyze a novel framework—Counterfactual Policy Mean Embedding (CPME)—that represents the entire counterfactual outcome distribution in a reproducing kernel Hilbert space (RKHS), enabling flexible and nonparametric distributional off-policy evaluation. We introduce both a plug-in estimator and a doubly robust estimator; the latter enjoys improved convergence rates by correcting for bias in both the outcome embedding and propensity models. Building on this, we develop a doubly robust kernel test statistic for hypothesis testing, which achieves asymptotic normality and thus enables computationally efficient testing and straightforward construction of confidence intervals. Our framework also supports sampling from the counterfactual distribution. Numerical simulations illustrate the practical benefits of CPME over existing methods.

Neural networks make accurate predictions but often fail to provide reliable uncertainty estimates, especially when test-time covariates differ from those seen during training, as occurs with selection bias or shifts over time. To address this, we propose a Bayesian framework for uncertainty estimation that explicitly accounts for covariate shifts. Unlike conventional approaches that rely on fixed priors, a key idea of our method is an adaptive prior, conditioned on both training and new covariates. This prior naturally increases uncertainty for inputs that lie far from the training distribution in regions where predictive performance is likely to degrade. To efficiently approximate the resulting posterior predictive distribution, we employ amortized variational inference. Finally, we construct synthetic environments by drawing small bootstrap samples from the training data, simulating a range of plausible covariate shifts using only the original dataset. We evaluate our method on both synthetic and real-world data, demonstrating that it yields substantially improved uncertainty estimates under distribution shift compared to existing approaches.