Khoa Nguyen, Daniel Serino, Aviral Prakash +1cs.LG stat.ML
Neural-network surrogate models are increasingly used to accelerate scientific simulations, but their deployment in extrapolative and autoregressive settings requires input-dependent estimates of prediction error. In this work, we introduce GeoQ (Geometry-Aware Conditional Quantile Error Estimation), a non-intrusive calibration framework for estimating surrogate error at individual query points. GeoQ represents the error at a query point as an anchor-averaged calibration error plus a learned nonnegative correction. This correction is modeled as an upper conditional quantile of the anchor-relative error increment, using geometry-based features that encode representation-space displacement and local support density. A cross-fitting procedure generates approximately out-of-sample calibration tuples, while a feature-space k-nearest-neighbor support score identifies regions \textcolor{black}{where the learned error model is supported by calibration data}. We evaluate GeoQ on scalar regression, chaotic dynamics, medium-range weather forecasting, and Richtmyer-Meshkov instability prediction. The results demonstrate that geometry-aware conditional quantile modeling provides a practical and non-intrusive approach for validity-aware error estimation in scientific surrogate models.
In survival analysis the way covariates act on the risk of an event often differs between early and late failure times, yet hazard- and mean-based summaries collapse this variation into a single number. Quantile-based modeling instead describes the full conditional distribution on the original time scale, but existing censored-data methods are either inflexible or produce logically inconsistent crossing quantile curves. We propose a Censored Non-crossing Quantile (CNQ) framework for right-censored data that jointly estimates several conditional survival quantiles and guarantees valid ordering by construction, with flexibility supplied by Kolmogorov-Arnold and Transformer backbones, and we establish a finite-sample excess-risk bound holding jointly across all fitted quantile levels. Across 27 simulation settings and six cohorts the framework attains lower pinball loss than quantile-, hazard- and tree-based competitors whenever the conditional distribution is asymmetric, with interval coverage closer to nominal on all six. In two clinical case studies (METABRIC, breast cancer; FLCHAIN, population mortality) it recovers covariate effects that vary across the survival distribution and would be hidden by a single hazard ratio, and yields coherent individualized quantile milestones. Code: https://github.com/BIG-S2/deepcnq
The increasing availability of large and complex datasets across many scientific disciplines has led to widespread adoption of machine learning (ML) for prediction. However, most ML algorithms focus on point estimation and provide limited information about predictive uncertainty or the conditional distribution of the response, restricting their ability to characterize rare or extreme outcomes. We develop QXGB, a quantile-based gradient boosting framework, and introduce a convolution smoothed loss within it that estimates conditional quantiles for constructing dense cumulative distribution functions (CDFs), exceedance probabilities, and tail behaviour relevant to extreme outcomes. This approach preserves the computational efficiency of extreme gradient boosting while restoring the Hessian information XGBoost relies on for tree splitting, in turn providing interpretable measures of extreme value and exceedance probability predictions. We derive the gradients and Hessians needed to integrate convolution smoothed quantile loss with different kernel specifications into XGBoost, and with simulated data, benchmark this approach against alternative smoothed quantile regression losses, the native quantile objective in the XGBoost Python package, and independent versus multi-output tree estimation. The practical relevance is illustrated in an application predicting fine particulate matter (PM$_{2.5}$) in northern California, including periods where levels were elevated due to wildfire smoke. Our results show that convolution smoothed QXGB, particularly when paired with multi-output trees, delivers accurate predictions with near-zero quantile crossing, well-calibrated CDF and exceedance probability estimates, and useful tail characterization for extreme values. Interval estimation is also evaluated as a measure of data spread.
This work proposes deep nonparametric Instrumental variable quantile regression (IVQR), a two-stage estimator that combines conditional diffusion modeling with a kernel-smoothed conditional moment formulation. In the first stage, we estimate the joint conditional distribution of the outcome and endogenous covariates given the instrument using a variance-preserving conditional diffusion model. In the second stage, we approximate the conditional moment operator through Monte Carlo sampling and a kernel-smoothed surrogate for the indicator function, and then estimate the structural quantile function by empirical risk minimization over deep neural networks. We establish an excess-risk bound for the proposed estimator and derive end-to-end total variation guarantees for the conditional diffusion model under unbounded support, explicitly accounting for score estimation, early stopping, and discretization errors. Our theory is developed under a polynomial-tail envelope on the data distribution and degenerates continuously to the exponential setting: as the tail index grows, the obtained excess-risk rate converges to the minimax-optimal rate of nonparametric regression, thus our heavy-tailed theory covers the classical light-tailed nonparametric guarantees as a limiting case. Simulation studies and a real-data application demonstrate that the proposed method outperforms existing nonparametric IVQR approaches, with gains that become increasingly pronounced as the dimensionality of the covariates and instruments increases.
Hang Ye, Xinyan Jiang, Yuedong Shi +5stat.ML cs.LG
Modern power systems increasingly require probabilistic forecasts amid interacting uncertainties from renewable intermittency, flexible demand, market volatility, and weather-dependent generation. However, existing methods often treat multi-scale decomposition, exogenous-variable alignment, and probabilistic output as separate steps, obscuring how predictable structures and uncertainty-bearing fluctuations jointly shape the forecast distribution. This paper proposes a state-space exogenous-context and temporal-frequency resolution architecture for general probabilistic energy forecasting. Its central premise is that trend-periodic components primarily determine the baseline trajectory, whereas high-frequency residuals and external perturbations govern the spread and asymmetry of forecast uncertainty. Accordingly, the architecture adaptively separates deterministic and residual streams, aligns exogenous context with both, refines the deterministic backbone through multi-resolution spectral-temporal state-space modeling, and estimates ordered quantile boundaries from their complementary representations. Experiments on load, price, solar, and wind forecasting achieve the best continuous ranked probability score in 14 of 18 settings, reducing average CRPS by 5.74\% and upper-tail quantile risk by 7.27\% over the strongest baselines. These results support deterministic-stochastic separation as an effective design principle for general probabilistic energy forecasting.
Rémy Chapelle, Nicolas Vayatis, Bruno Falissard +1stat.ML cs.LG
Boosting is one of the most successful learning techniques for standard classification and regression tasks. Its extension to multi-output prediction problems has found an increasing number of applications in recent years. Among them is the prediction of entire conditional distributions rather than single functionals, which can often be framed as a multi-output regression problem, for example multiple quantile regression. Addressing such problems with classical implementations of boosting is computationally challenging, because usually one base model is trained for each target at every iteration. More efficient variants of boosting have been proposed to speed up training, but they tend to be tied to specific loss functions and classes of base learners, usually decision trees. In this work, we study a modification of the gradient boosting algorithm, which we call parallel gradient boosting, designed to circumvent all these limitations. The core idea is to use a common descent direction for all training observations. By doing so, only one base model is needed at each iteration, regardless of the number of targets, which allows for considerable performance gains. We establish sufficient conditions for the convergence of the algorithm, whose practical use is introduced via the multiple quantile regression setting. We show that in such a setting, it provides predictions of similar quality to state-of-the-art boosting libraries such as XGBoost, while being faster by several orders of magnitude. Then, we evaluate the properties of the resulting conditional distribution estimator, which is shown empirically to outperform other nonparametric and semiparametric estimators, especially in high-dimensional settings and in the presence of mixed and/or missing covariates.
We study estimation and inference for online quantile regression under a one-report user-level $\eps$-locally differentially private ($\eps$-LDP) protocol. The main difficulty is that the standard quantile-regression estimating-equation contribution couples covariates with a residual comparison, so a server that receives only privatized reports cannot form the usual online update. We address this by developing a finite-alphabet channel in which each user computes the contribution locally, applies support-aware stochastic quantization and randomized response to one selected-block category, and sends one report. A public decoder corrects the randomized-response distortion and reconstructs a server-side estimating-equation input with the correct conditional mean. These decoded inputs are then used in projected Polyak-Ruppert averaging. For fixed finite channel designs, we establish local privacy, decoder unbiasedness, consistency, asymptotic normality, and Hessian-free self-normalized inference for prespecified scalar contrasts. Simulations and a New York City taxi-trip illustration show that the private trajectory approaches the nonprivate online reference as the privacy budget grows and outperforms direct Laplace and face-exponential geometric releases in the reported regimes.
Romain Thérézien, Stephan Clémençon, Fantin Girard +1stat.ML cs.AI cs.CV cs.LG
Quantile regression provides a powerful tool for summarizing the conditional distribution of a real-valued random variable (r.v.) of interest $Y$ as a function of covariates $Z$ in cases where it shows a large dispersion with high probability, going beyond the situation where standard least square regression is informative/predictive. This article aims to extend this methodology to the pairwise setting, where the variable to be explained is a similarity score between two independent observations (e.g., pixelated ID photos used as input to biometric systems), and the explanatory variables consist of the pair of covariates attached to these observations, such as age or hair color. We establish theoretical guarantees for solutions of this statistical learning problem, considered here as empirical minimizers of a pairwise version of the pinball loss. Leveraging sharp concentration results for $U$-processes, we prove generalization bounds and identify mild conditions under which fast learning rates can be achieved. Confirming the probabilistic analysis, experiments based on simulation data also provide solid empirical evidence of the validity of the methodology promoted here for pairwise quantile regression. Finally, its usefulness from an application perspective is demonstrated by a detailed study aimed at analyzing errors in similarity scoring for facial recognition.
Shah Nawaz Haider, Steve Austin, Arnab Barua +2cs.LG cs.AI
Time-series forecasting supports decisions in finance, en-ergy, transportation, public health, and industrial monitoring. Recent foundation models improve transfer across forecast-ing tasks, but many depend on centralized data and Trans-former attention, which restricts their use for long, high-di-mensional, and privacy-sensitive signals. This paper presents QuantFlow, a probabilistic forecasting framework that com-bines inverted sequence embedding, bidirectional Mamba state-space decoders, quantile regression, and federated learning. Each variable is embedded over the complete ob-servation window, processed in forward and reverse direc-tions, and projected to five conditional quantiles. TSMixup expands temporal diversity through Dirichlet-weighted inter-polation while preserving sequence structure. Experiments cover cryptocurrency, traffic, electricity, Electricity Trans-former Temperature, influenza, and weather data. QuantFlow obtains mean squared errors of 0.2834 on ETTm1 and 0.2218 on Weather, and a 20-client non-IID deployment retains use-ful accuracy after three communication rounds without cen-tralizing raw records. The results indicate that selective state-space modelling is a promising basis for scalable, uncer-tainty-aware, and privacy-conscious time-series prediction, while also revealing limitations on irregular epidemiological signals and long-horizon generalization.
Quantile regression aims to estimate the conditional quantiles of a response variable from observed data. In a Bayesian setting, Gaussian process quantile regression provides uncertainty quantification but faces significant computational challenges due to the nonconjugacy of the asymmetric Laplace likelihood and the cost of posterior inference. We develop a sparse Gaussian process framework in which the quantile function is represented through a reduced set of inducing variables and posterior inference is performed using a Laplace approximation. A decomposition of the predictive uncertainty into conditional-prior and posterior-induced variance components is then exploited to drive two complementary adaptive mechanisms: inducing-input infilling and data acquisition. These mechanisms are combined within a sequential algorithm that allocates computational effort toward the dominant source of predictive uncertainty and adaptively controls model complexity. Numerical experiments on benchmark problems demonstrate the accuracy of the Laplace approximation, the benefits of variance-based inducing-input placement, and the effectiveness of the proposed sequential enrichment strategy compared with predefined data-acquisition strategies.
Online high-dimensional regression requires algorithms that can update sequentially while preserving structural sparsity. We propose \textit{Adaptive Iterative Hard Thresholding (AIHT)}, an online sparse-regression framework that alternates stochastic subgradient updates with adaptively scheduled hard-thresholding steps. The key idea is to separate support discovery from local refinement: early in the learning process, AIHT delays thresholding so that weak but informative coordinates have time to accumulate signal, while later it increases the projection frequency to stabilize the sparse estimator and exploit local curvature. We develop the theory for high-dimensional online quantile regression, a challenging setting in which the loss is nonsmooth and the data may exhibit heterogeneity or heavy-tailed noise. Under restricted curvature and gradient-leakage conditions, AIHT remains in an inflated sparse cone, exhibits a two-phase convergence behavior, and attains logarithmic regret for the sliding-window objective. Simulations for online quantile regression, together with threshold-scheduling ablations, support the proposed mechanism and illustrate its advantage over standard online sparse-learning baselines.
Omprakash Chakraborty, Leo Fillioux, Ismail Ben Ayed +1cs.CV
Deep neural networks often produce poorly calibrated confidence estimates, overstating their certainty even when predictions are incorrect. Temperature Scaling remains the most widely used posthoc calibration method due to its simplicity and effectiveness, yet its global, uniform rescaling of logits fails to correct the highly heterogeneous structure of miscalibration observed across the confidence spectrum. In particular, the largest correctness confidence discrepancies arise in different quantile regions depending on the setting, low confidence predictions, where uncertainty matters most, tend to exhibit the largest correctness confidence discrepancies, which standard TS leaves largely unaddressed. We introduce Quantile Adaptive Temperature Scaling (QaTS), a simple and efficient post hoc calibration method that adapts the temperature as a function of a predictions empirical confidence quantile. By mapping confidences into the quantile space, QaTS normalizes the calibration problem, makes the structure of miscalibration explicit and enables a monotone temperature function that adapts across quantiles while leaving well calibrated high confidence predictions largely unchanged. preserving high confidence behavior. This quantile aware formulation aligns naturally with a reparameterized Expected Calibration Error (ECE) objective and yields a sample wise temperature that is robust across a variety of challenging scenarios, such as class imbalance and distributional shifts. Across a broad range of datasets, architectures, evaluation scenarios and diverse tasks, QaTS consistently, and substantially, outperforms state of the art post hoc calibration methods, delivering more reliable and trustworthy confidence estimates without modifying model predictions.
Uncertainty quantification (UQ) in graph neural networks (GNNs) is crucial in high-stakes domains but remains a significant challenge. In graph settings, message passing often relies on strong assumptions such as exchangeability, which are rarely satisfied in practice. Moreover, achieving reliable UQ typically requires costly resampling or post-hoc calibration. To address these issues, we introduce Quantile-free Prediction Interval GNN (QpiGNN), a framework that builds on quantile regression (QR) to enable GNN-based UQ by directly optimizing coverage and interval width without requiring quantile inputs or post-processing. QpiGNN employs a dual-head architecture that decouples prediction and uncertainty, and is trained with label-only supervision through a quantile-free joint loss. This design allows efficient training and yields robust prediction intervals, with theoretical guarantees of asymptotic coverage and near-optimal width under mild assumptions. Experiments on 19 synthetic and real-world benchmarks show QpiGNN achieves average 22\% higher coverage and 50\% narrower intervals than baselines, while ensuring efficiency and robustness to noise and structural shifts.
We study split-conformal prediction for regression when the reported prediction set must be a single interval, at target marginal coverage $1-α$, where $α$ is the nominal miscoverage level. Under this reporting constraint, the natural conditional target is the shortest interval with conditional mass at least $1-α$, rather than an equal-tailed interval or a possibly disconnected high-probability set. We parameterize this single-interval oracle by a lower-tail allocation, which determines how the nominal miscoverage $α$ is split between the two endpoints, and propose tail-allocation conformalized quantile regression (TA-CQR). TA-CQR estimates this allocation by searching over quantile-defined cores and then applies nonnegative additive split-conformal calibration, retaining exact finite-sample marginal coverage under exchangeability. The main contribution is theoretical. We characterize the oracle geometry, including its highest-density interpretation under unimodality and the positive connectedness cost induced by disconnected highest-density sets. We prove local recovery of the selected allocation and core, establish that calibration radii are asymptotically negligible under endpoint-density conditions, and give a finite-sample calibrated length oracle inequality with explicit grid, endpoint-quantile estimation, and calibration-sampling terms. Simulations and real-data examples report coverage and length jointly.