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arXiv.org Machine Learning

Comparing two probability distributions is a basic building block of statistics and machine learning, and the right family is well understood: the Rรฉnyi divergences of order $ฮฑ\in[0,\infty]$ are the unique family monotone under data processing and additive on independent products. Many problems instead compare more than two distributions at once -- multi-population fairness, multi-prior PAC-Bayes bounds, multi-hypothesis testing -- and the right multi-distribution generalization of the Rรฉnyi family has been an open question. We characterize it. Every functional of $W$-tuples of distributions that is monotone under data processing and additive on independent products is a positive integral of multi-way coincidence divergences $C_ฮฑ(ฯ€_1,\dots,ฯ€_W) := -\log\int ฯ€_1^{ฮฑ_1}\cdotsฯ€_W^{ฮฑ_W}$ (with $\sum_k ฮฑ_k = 1$) over a parameter space with four strata: the simplex interior; mixed-sign exponent cones (the analogue of Rรฉnyi orders $>1$); a tropical boundary at infinity carrying max-divergences; and pairwise Kullback-Leibler edges at the simplex vertices. Each stratum is necessary -- the destination of an explicit data-processing-monotone, product-additive divergence the others cannot reproduce -- and each is a clean limit of simplex-interior atoms. The same family arises from several independent routes -- the structural axioms, Kolmogorov-Nagumo means with Rรฉnyi's entropy axiomatics, classical entropy characterizations, multi-hypothesis testing error exponents, and a multi-lottery betting interpretation -- structural evidence that this is the canonical multi-distribution Rรฉnyi calculus rather than an artefact of any one axiomatic input. The two-prior case recovers the standard Rรฉnyi result; a worked $W=3$ instance, numerical verification, and a conditional extension round out the treatment.


Smoothness-Based Derandomization of PAC-Bayes Bounds

arXiv.org Machine Learning

We study PAC-Bayes derandomization for smooth loss functions. Our goal is to obtain generalization bounds that hold with high probability for deterministic predictors by exploiting smoothness properties of both the loss and the predictor class. We show that passing from the Gibbs predictor to the deterministic predictor at the posterior mean has a precise cost, given by the generalization gap of the Jensen gap class. We control this class through its Rademacher complexity, leading to bounds for deterministic predictors that involve flatness quantities expressed in terms of parameter Jacobians and Hessians of the score map. The framework applies to both bounded and unbounded smooth loss functions, and we specialize the results to linear predictors and smooth neural networks. Finally, the Jacobian and Hessian quantities appearing in the theory motivate a practical regularizer. For BatchNorm networks, we compute this regularizer with respect to effective BatchNorm weights obtained by folding the BatchNorm transformation into the adjacent affine weights. Experiments on CIFAR-10 illustrate the behavior of this regularizer under different batch sizes.


Beyond Global Divergences: A Local-Mass Perspective on Bayesian Inference

arXiv.org Machine Learning

Global objectives, such as KL divergence and ELBO, are widely used in Bayesian inference for measuring distributional discrepancy. This paper studies their local-mass behaviour that is not directly captured by such objectives. We introduce and use two mathematical tools: (1) Mass Index for recording the polynomial and logarithmic decay scales of local mass, and (2) regularised extended KL (RE-KL), a set-localised divergence that can be formulated in the presence of singular components. Mass Indices help characterise how Bayesian updating changes local mass: (1) power-log likelihood factors shift it explicitly, and (2) parameter-dependent supports, or their smooth softenings, may change the local scale through the amount of mass that remains near the parameter value. Using local RE-KL, we prove absolute, relative, and directional inequalities for comparing local small-ball masses under the two KL directions. Together, these results provide a local theoretical account of local mass behaviour. Experiments provide controlled illustrations of the local behaviour. Code is available at https://github.com/Forsythia0604/Local-Mass-Framework.


Continuous Simplicial Neural Networks

Neural Information Processing Systems

Simplicial complexes provide a powerful framework for modeling higher-order interactions in structured data, making them particularly suitable for applications such as trajectory prediction and mesh processing. However, existing simplicial neural networks (SNNs), whether convolutional or attention-based, rely primarily on discrete filtering techniques, which can be restrictive. In contrast, partial differential equations (PDEs) on simplicial complexes offer a principled approach to capture continuous dynamics in such structures. In this work, we introduce continuous simplicial neural network (COSIMO), a novel SNN architecture derived from PDEs on simplicial complexes. We provide theoretical and experimental justifications of COSIMO's stability under simplicial perturbations. Furthermore, we investigate the over-smoothing phenomenon--a common issue in geometric deep learning--demonstrating that COSIMO offers better control over this effect than discrete SNNs. Our experiments on real-world datasets demonstrate that COSIMO achieves competitive performance compared to state-of-the-art SNNs in complex and noisy environments.


3b00db522fbd628390f41a010d0eaf1f-Paper-Conference.pdf

Neural Information Processing Systems

Explicit noise-level conditioning is widely regarded as essential for the effective operation of Graph Diffusion Models (GDMs). In this work, we challenge this assumption by investigating whether denoisers can implicitly infer noise levels directly from corrupted graph structures, potentially eliminating the need for explicit noise conditioning. To this end, we develop a theoretical framework centered on Bernoulli edge-flip corruptions and extend it to encompass more complex scenarios involving coupled structure-attribute noise. Extensive empirical evaluations on both synthetic and real-world graph datasets, using models such as GDSS and DiGress, provide strong support for our theoretical findings. Notably, unconditional GDMs achieve performance comparable or superior to their conditioned counterparts, while also offering reductions in parameters (4 6%) and computation time (8 10%). Our results suggest that the high-dimensional nature of graph data itself often encodes sufficient information for the denoising process, opening avenues for simpler, more efficient GDM architectures.


f0156a82b6af6a4e838923ce9c124424-Paper-Conference.pdf

Neural Information Processing Systems

Structure-agnostic causal inference studies how well one can estimate a treatment effect given black-box machine learning estimates of nuisance functions (like the impact of confounders on treatment and outcomes). Here, we find that the answer depends in a surprising way on the distribution of the treatment noise. Focusing on the partially linear model of Robinson [1988], we first show that the widely adopted double machine learning (DML) estimator is minimax rate-optimal for Gaussian treatment noise, resolving an open problem of Mackey et al. [2018]. Meanwhile, for independent non-Gaussian treatment noise, we show that DML is always suboptimal by constructing new practical procedures with higher-order robustness to nuisance errors. These ACE procedures use structure-agnostic cumulant estimators to achieve r-th order insensitivity to nuisance errors whenever the (r + 1)-st treatment cumulant is non-zero. We complement these core results with novel minimax guarantees for binary treatments in the partially linear model. Finally, using synthetic demand estimation experiments, we demonstrate the practical benefits of our higher-order robust estimators.


Consistency of Physics-Informed Neural Networks for Second-Order Elliptic Equations

Neural Information Processing Systems

The physics-informed neural networks (PINNs) are widely applied in solving differential equations. However, few studies have discussed their consistency. In this paper, we consider the consistency of PINNs when applied to secondorder elliptic equations with Dirichlet boundary conditions. We first provide the necessary and sufficient condition for the consistency of the physics-informed kernel gradient flow algorithm. And then, as a direct corollary, when the neural network is sufficiently wide, we derive a necessary and sufficient condition for the consistency of PINNs based on the neural tangent kernel theory. Additionally, we provide non-asymptotic loss bounds for physics-informed kernel gradient flow and PINN under suitable stronger assumptions. Finally, these results inspire us to construct a notable pathological example in which the PINN method is inconsistent.


Stabilizing LTISystems under Partial Observability: Sample Complexity and Fundamental Limits

Neural Information Processing Systems

We study the problem of stabilizing an unknown partially observable linear timeinvariant (LTI) system. For fully observable systems, the state-of-the-art approaches leverage an unstable/stable subspace decomposition to achieve sample complexity that depends only on the number of unstable modes, independent of the dimension of the system state. However, it remains open whether such sample complexity can be achieved for partially observable systems because such systems do not admit a uniquely identifiable unstable subspace. In this paper, we propose LTS-P, a novel technique that leverages compressed singular value decomposition (SVD) on the "lifted" Hankel matrix to estimate the unstable subsystem up to an unknown transformation.


The Computational Complexity of Counting Linear Regions in ReLU Neural Networks

Neural Information Processing Systems

An established measure of the expressive power of a given ReLU neural network is the number of linear regions into which it partitions the input space. There exist many different, non-equivalent definitions of what a linear region actually is. We systematically assess which papers use which definitions and discuss how they relate to each other. We then analyze the computational complexity of counting the number of such regions for the various definitions. Generally, this turns out to be an intractable problem. We prove NPand #P-hardness results already for networks with one hidden layer and strong hardness of approximation results for two or more hidden layers. Finally, on the algorithmic side, we demonstrate that counting linear regions can at least be achieved in polynomial space for some common definitions.


Design-Based Bandits Under Network Interference: Trade-Off Between Regret and Statistical Inference

Neural Information Processing Systems

In multi-armed bandits with network interference (MABNI), the action taken by one node can influence the rewards of others, creating complex interdependence. While existing research on MABNI largely concentrates on minimizing regret, it often overlooks the crucial concern that an excessive emphasis on the optimal arm can undermine the inference accuracy for sub-optimal arms. Although initial efforts have been made to address this trade-off in single-unit scenarios, these challenges have become more pronounced in the context of MABNI. In this paper, we establish, for the first time, a theoretical Pareto frontier characterizing the trade-off between regret minimization and inference accuracy in adversarial (design-based) MABNI. We further introduce an anytime-valid asymptotic confidence sequence along with a corresponding algorithm, EXP3-N-CS, specifically designed to balance the trade-off between regret minimization and inference accuracy in this setting.