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The conditional-mean barrier: From deterministic regression to conditional distribution learning

arXiv.org Machine Learning

Many problems in computational science and engineering become one-to-many after coarse graining, partial observation, or inverse reconstruction: a resolved state may not determine a unique subgrid forcing, a structural descriptor may not determine a unique effective response, and a low-resolution observation may correspond to many plausible high-resolution fields. In such settings, deterministic surrogates may learn a well-defined mathematical object while still missing application-relevant uncertainty. This tutorial develops a self-contained module centered on the conditional-mean barrier: the point at which a squared-loss predictor has reached the conditional mean and the remaining error is irreducible aleatoric variance. We give two diagnostics for locating this barrier, residual-feature orthogonality and the coefficient of determination against its explained-variance ceiling, and prove that adding latent randomness to a squared-loss predictor collapses it back to the conditional mean. Crossing the barrier therefore requires a loss that scores distributions rather than point predictions. We briefly organize common distributional objectives, including negative log-likelihood, moment and observable matching, variational objectives, adversarial divergences, and score matching, by the feature of the conditional law each targets. The emphasis is the boundary itself and a finite-data procedure for recognizing it, rather than a survey of methods beyond it. CPU-based demonstrations on a two-branch law and a two-scale Lorenz-96 closure problem show how the diagnostics distinguish deterministic underfitting from residual distributional variability.


Population Risk Bounds for Kolmogorov-Arnold Networks Trained by DP-SGD with Correlated Noise

arXiv.org Machine Learning

We establish the first population risk bounds for Kolmogorov-Arnold Networks (KANs) trained by mini-batch SGD with gradient clipping, covering non-private SGD as well as differentially private SGD (DP-SGD) with Gaussian perturbations that interpolate between independent and temporally correlated noise. This setting is substantially closer to practice than prior KAN theory along two axes: training is by mini-batch SGD, the standard recipe for modern networks, rather than full-batch gradient descent (GD); and correlated-noise mechanisms have empirically shown a more favorable privacy-utility tradeoff than independent-noise mechanisms. Our results cover the corresponding full-batch GD and independent-noise DP-GD results for KANs by Wang et al. (2026), while yielding sharper fixed-second-layer specializations. The technical core is a new analysis route for correlated-noise DP training in the non-convex regime. Temporal dependence breaks the conditional-centering structure underlying standard one-step SGD arguments, and the projection step obstructs the exact cancellation structure of correlated perturbations. We address these difficulties through an auxiliary unprojected dynamics, a shifted iterate that absorbs the current noise perturbation, and a high-probability bootstrap certifying projection inactivity. Combining this optimization analysis with a stability-based generalization argument yields the stated population risk bounds. To the best of our knowledge, this is the first optimization and population risk analysis of a correlated-noise mechanism for DP training beyond convex learning, in particular for neural networks.


Uncertainty in Physics and AI: Taxonomy, Quantification, and Validation

arXiv.org Machine Learning

Reliable uncertainty quantification is essential for the use of machine learning in physics, where scientific discoveries depend on validated probabilistic statements. We provide a structured overview of uncertainty quantification in ML for physics, introducing a unified taxonomy of uncertainty and clarifying the interpretation of predictive and inference uncertainties across frequentist and Bayesian frameworks. We discuss principled validation tools, including coverage, calibration, bias tests, and proper scoring rules, and illustrate them with simple regression and classification examples.


Optimal testing using combined test statistics across independent studies

Neural Information Processing Systems

Combining test statistics from independent trials or experiments is a popular method of meta-analysis. However, there is very limited theoretical understanding of the power of the combined test, especially in high-dimensional models considering composite hypotheses tests. We derive a mathematical framework to study standard meta-analysis testing approaches in the context of the many normal means model, which serves as the platform to investigate more complex models. We introduce a natural and mild restriction on the meta-level combination functions of the local trials. This allows us to mathematically quantify the cost of compressing m trials into real-valued test statistics and combining these. We then derive minimax lower and matching upper bounds for the separation rates of standard combination methods for e.g.


Debiasing Conditional Stochastic Optimization

Neural Information Processing Systems

In this paper, we study the conditional stochastic optimization (CSO) problem which covers a variety of applications including portfolio selection, reinforcement learning, robust learning, causal inference, etc. The sample-averaged gradient of the CSO objective is biased due to its nested structure, and therefore requires a high sample complexity for convergence. We introduce a general stochastic extrapolation technique that effectively reduces the bias. We show that for nonconvex smooth objectives, combining this extrapolation with variance reduction techniques can achieve a significantly better sample complexity than the existing bounds. Additionally, we develop new algorithms for the finite-sum variant of the CSO problem that also significantly improve upon existing results. Finally, we believe that our debiasing technique has the potential to be a useful tool for addressing similar challenges in other stochastic optimization problems.




Quantifying Aleatoric Uncertainty of the Treatment Effect: A Novel Orthogonal Learner

Neural Information Processing Systems

Estimating causal quantities from observational data is crucial for understanding the safety and effectiveness of medical treatments. However, to make reliable inferences, medical practitioners require not only estimating averaged causal quantities, such as the conditional average treatment effect, but also understanding the randomness of the treatment effect as a random variable. This randomness is referred to as aleatoric uncertainty and is necessary for understanding the probability of benefit from treatment or quantiles of the treatment effect. Yet, the aleatoric uncertainty of the treatment effect has received surprisingly little attention in the causal machine learning community. To fill this gap, we aim to quantify the aleatoric uncertainty of the treatment effect at the covariate-conditional level, namely, the conditional distribution of the treatment effect (CDTE).


On the Double Descent of Random Features Models Trained with SGD

Neural Information Processing Systems

We study generalization properties of random features (RF) regression in high dimensions optimized by stochastic gradient descent (SGD) in under-/overparameterized regime. In this work, we derive precise non-asymptotic error bounds of RF regression under both constant and polynomial-decay step-size SGD setting, and observe the double descent phenomenon both theoretically and empirically. Our analysis shows how to cope with multiple randomness sources of initialization, label noise, and data sampling (as well as stochastic gradients) with no closedform solution, and also goes beyond the commonly-used Gaussian/spherical data assumption. Our theoretical results demonstrate that, with SGD training, RF regression still generalizes well for interpolation learning, and is able to characterize the double descent behavior by the unimodality of variance and monotonic decrease of bias. Besides, we also prove that the constant step-size SGD setting incurs no loss in convergence rate when compared to the exact minimum-norm interpolator, as a theoretical justification of using SGD in practice.