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 conditional distribution


Virtual Dummies: Enabling Scalable FDR-Controlled Variable Selection via Sequential Sampling of Null Features

Koka, Taulant, Machkour, Jasin, Palomar, Daniel P., Muma, Michael

arXiv.org Machine Learning

High-dimensional variable selection, particularly in genomics, requires error-controlling procedures that scale to millions of predictors. The Terminating-Random Experiments (T-Rex) selector achieves false discovery rate (FDR) control by aggregating results of early terminated random experiments, each combining original predictors with i.i.d. synthetic null variables (dummies). At biobank scales, however, explicit dummy augmentation requires terabytes of memory. We demonstrate that this bottleneck is not fundamental. Formalizing the information flow of forward selection through a filtration, we show that compatible selectors interact with unselected dummies solely through projections onto an adaptively evolving low-dimensional subspace. For rotationally invariant dummy distributions, we derive an adaptive stick-breaking construction sampling these projections from their exact conditional distribution given the selection history, thereby eliminating dummy matrix materialization. We prove a pathwise universality theorem: under mild delocalization conditions, selection paths driven by generic standardized i.i.d. dummies converge to the same Gaussian limit. We instantiate the theory through Virtual Dummy LARS (VD-LARS), reducing memory and runtime by several orders of magnitude while preserving the exact selection law and FDR guarantees of the T-Rex selector. Experiments on realistic genome-wide association study data confirm that VD-T-Rex controls FDR and achieves power at scales where all competing methods either fail or time out.


CRPS-Optimal Binning for Univariate Conformal Regression

Toccaceli, Paolo

arXiv.org Machine Learning

We propose a method for non-parametric conditional distribution estimation based on partitioning covariate-sorted observations into contiguous bins and using the within-bin empirical CDF as the predictive distribution. Bin boundaries are chosen to minimise the total leave-one-out Continuous Ranked Probability Score (LOO-CRPS), which admits a closed-form cost function with $O(n^2 \log n)$ precomputation and $O(n^2)$ storage; the globally optimal $K$-partition is recovered by a dynamic programme in $O(n^2 K)$ time. Minimisation of within-sample LOO-CRPS turns out to be inappropriate for selecting $K$ as it results in in-sample optimism. We instead select $K$ by $K$-fold cross-validation of test CRPS, which yields a U-shaped criterion with a well-defined minimum. Having selected $K^*$ and fitted the full-data partition, we form two complementary predictive objects: the Venn prediction band and a conformal prediction set based on CRPS as the nonconformity score, which carries a finite-sample marginal coverage guarantee at any prescribed level $\varepsilon$. The conformal prediction is transductive and data-efficient, as all observations are used for both partitioning and p-value calculation, with no need to reserve a hold-out set. On real benchmarks against split-conformal competitors (Gaussian split conformal, CQR, CQR-QRF, and conformalized isotonic distributional regression), the method produces substantially narrower prediction intervals while maintaining near-nominal coverage.


Conditional flow matching for physics-constrained inverse problems with finite training data

Dasgupta, Agnimitra, Fardisi, Ali, Aminy, Mehrnegar, Binder, Brianna, Shaddy, Bryan, Moazami, Saeed, Oberai, Assad

arXiv.org Machine Learning

This study presents a conditional flow matching framework for solving physics-constrained Bayesian inverse problems. In this setting, samples from the joint distribution of inferred variables and measurements are assumed available, while explicit evaluation of the prior and likelihood densities is not required. We derive a simple and self-contained formulation of both the unconditional and conditional flow matching algorithms, tailored specifically to inverse problems. In the conditional setting, a neural network is trained to learn the velocity field of a probability flow ordinary differential equation that transports samples from a chosen source distribution directly to the posterior distribution conditioned on observed measurements. This black-box formulation accommodates nonlinear, high-dimensional, and potentially non-differentiable forward models without restrictive assumptions on the noise model. We further analyze the behavior of the learned velocity field in the regime of finite training data. Under mild architectural assumptions, we show that overtraining can induce degenerate behavior in the generated conditional distributions, including variance collapse and a phenomenon termed selective memorization, wherein generated samples concentrate around training data points associated with similar observations. A simplified theoretical analysis explains this behavior, and numerical experiments confirm it in practice. We demonstrate that standard early-stopping criteria based on monitoring test loss effectively mitigate such degeneracy. The proposed method is evaluated on several physics-based inverse problems. We investigate the impact of different choices of source distributions, including Gaussian and data-informed priors. Across these examples, conditional flow matching accurately captures complex, multimodal posterior distributions while maintaining computational efficiency.


High-dimensional reliability-based design optimization using stochastic emulators

Moustapha, M., Sudret, B.

arXiv.org Machine Learning

Reliability-based design optimization (RBDO) is traditionally formulated as a nested optimization and reliability problem. Although surrogate models are generally employed to improve efficiency, the approach remains computationally prohibitive in high-dimensional settings. This paper proposes a novel RBDO framework based on a stochastic simulator viewpoint, in which the deterministic limit-state function and the uncertainty in the model inputs are combined into a unified stochastic representation. Under this formulation, the system response conditioned on a given design is modeled directly through its output distribution, rather than through an explicit limit-state function. Stochastic emulators are constructed in the design space to approximate the conditional response distribution, enabling the semi-analytical evaluation of failure probabilities or associated quantiles without resorting to Monte Carlo simulation. Two classes of stochastic emulators are investigated, namely generalized lambda models and stochastic polynomial chaos expansions. Both approaches provide a deterministic mapping between design variables and reliability constraints, which breaks the classical double-loop structure of RBDO and allows the use of standard deterministic optimization algorithms. The performance of the proposed approach is evaluated on a set of benchmark problems with dimensionality ranging from low to very high, including a case with stochastic excitation. The results are compared against a Kriging-based approach formulated in the full input space. The proposed method yields substantial computational gains, particularly in high-dimensional settings. While its efficiency is comparable to Kriging for low-dimensional problems, it significantly outperforms Kriging as the dimensionality increases.


High-Dimensional Gaussian Mean Estimation under Realizable Contamination

Diakonikolas, Ilias, Kane, Daniel M., Pittas, Thanasis

arXiv.org Machine Learning

We study mean estimation for a Gaussian distribution with identity covariance in $\mathbb{R}^d$ under a missing data scheme termed realizable $ε$-contamination model. In this model an adversary can choose a function $r(x)$ between 0 and $ε$ and each sample $x$ goes missing with probability $r(x)$. Recent work Ma et al., 2024 proposed this model as an intermediate-strength setting between Missing Completely At Random (MCAR) -- where missingness is independent of the data -- and Missing Not At Random (MNAR) -- where missingness may depend arbitrarily on the sample values and can lead to non-identifiability issues. That work established information-theoretic upper and lower bounds for mean estimation in the realizable contamination model. Their proposed estimators incur runtime exponential in the dimension, leaving open the possibility of computationally efficient algorithms in high dimensions. In this work, we establish an information-computation gap in the Statistical Query model (and, as a corollary, for Low-Degree Polynomials and PTF tests), showing that algorithms must either use substantially more samples than information-theoretically necessary or incur exponential runtime. We complement our SQ lower bound with an algorithm whose sample-time tradeoff nearly matches our lower bound. Together, these results qualitatively characterize the complexity of Gaussian mean estimation under $ε$-realizable contamination.


Predictive Uncertainty in Short-Term PV Forecasting under Missing Data: A Multiple Imputation Approach

Pashmchi, Parastoo, Benoit, Jérôme, Kanagawa, Motonobu

arXiv.org Machine Learning

Missing values are common in photovoltaic (PV) power data, yet the uncertainty they induce is not propagated into predictive distributions. We develop a framework that incorporates missing-data uncertainty into short-term PV forecasting by combining stochastic multiple imputation with Rubin's rule. The approach is model-agnostic and can be integrated with standard machine-learning predictors. Empirical results show that ignoring missing-data uncertainty leads to overly narrow prediction intervals. Accounting for this uncertainty improves interval calibration while maintaining comparable point prediction accuracy. These results demonstrate the importance of propagating imputation uncertainty in data-driven PV forecasting.


Estimating Staged Event Tree Models via Hierarchical Clustering on the Simplex

Shoaib, Muhammad, Riccomagno, Eva, Leonelli, Manuele, Varando, Gherardo

arXiv.org Machine Learning

Staged tree models enhance Bayesian networks by incorporating context-specific dependencies through a stage-based structure. In this study, we present a new framework for estimating staged trees using hierarchical clustering on the probability simplex, utilizing simplex basesd divergences. We conduct a thorough evaluation of several distance and divergence metrics including Total Variation, Hellinger, Fisher, and Kaniadakis; alongside various linkage methods such as Ward.D2, average, complete, and McQuitty. We conducted the simulation experiments that reveals Total Variation, especially when combined with Ward.D2 linkage, consistently produces staged trees with better model fit, structure recovery, and computational efficiency. We assess performance by utilizing relative Bayesian Information Criterion (BIC), and Hamming distance. Our findings indicate that although Backward Hill Climbing (BHC) delivers competitive outcomes, it incurs a significantly higher computational cost. On the other, Total Variation divergence with Ward.D2 linkage, achieves similar performance while providing significantly better computational efficiency, making it a more viable option for large-scale or time sensitive tasks.


Gaussian Process Conditional Density Estimation

Neural Information Processing Systems

Conditional Density Estimation (CDE) models deal with estimating conditional distributions. The conditions imposed on the distribution are the inputs of the model. CDE is a challenging task as there is a fundamental trade-off between model complexity, representational capacity and overfitting. In this work, we propose to extend the model's input with latent variables and use Gaussian processes (GP) to map this augmented input onto samples from the conditional distribution. Our Bayesian approach allows for the modeling of small datasets, but we also provide the machinery for it to be applied to big data using stochastic variational inference. Our approach can be used to model densities even in sparse data regions, and allows for sharing learned structure between conditions. We illustrate the effectiveness and wide-reaching applicability of our model on a variety of real-world problems, such as spatio-temporal density estimation of taxi drop-offs, non-Gaussian noise modeling, and few-shot learning on omniglot images.


EB-RANSAC: Random Sample Consensus based on Energy-Based Model

Yasuda, Muneki, Watanabe, Nao, Sekimoto, Kaiji

arXiv.org Machine Learning

Random sample consensus (RANSAC), which is based on a repetitive sampling from a given dataset, is one of the most popular robust estimation methods. In this study, an energy-based model (EBM) for robust estimation that has a similar scheme to RANSAC, energy-based RANSAC (EB-RANSAC), is proposed. EB-RANSAC is applicable to a wide range of estimation problems similar to RANSAC. However, unlike RANSAC, EB-RANSAC does not require a troublesome sampling procedure and has only one hyperparameter. The effectiveness of EB-RANSAC is numerically demonstrated in two applications: a linear regression and maximum likelihood estimation.


LoBoost: Fast Model-Native Local Conformal Prediction for Gradient-Boosted Trees

Santos, Vagner, Coscrato, Victor, Cabezas, Luben, Izbicki, Rafael, Ramos, Thiago

arXiv.org Machine Learning

Gradient-boosted decision trees are among the strongest off-the-shelf predictors for tabular regression, but point predictions alone do not quantify uncertainty. Conformal prediction provides distribution-free marginal coverage, yet split conformal uses a single global residual quantile and can be poorly adaptive under heteroscedasticity. Methods that improve adaptivity typically fit auxiliary nuisance models or introduce additional data splits/partitions to learn the conformal score, increasing cost and reducing data efficiency. We propose LoBoost, a model-native local conformal method that reuses the fitted ensemble's leaf structure to define multiscale calibration groups. Each input is encoded by its sequence of visited leaves; at resolution level k, we group points by matching prefixes of leaf indices across the first k trees and calibrate residual quantiles within each group. LoBoost requires no retraining, auxiliary models, or extra splitting beyond the standard train/calibration split. Experiments show competitive interval quality, improved test MSE on most datasets, and large calibration speedups.