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Classifier Calibration at Scale: An Empirical Study of Model-Agnostic Post-Hoc Methods

arXiv.org Machine Learning

We study model-agnostic post-hoc calibration methods intended to improve probabilistic predictions in supervised binary classification on real i.i.d. tabular data, with particular emphasis on conformal and Venn-based approaches that provide distribution-free validity guarantees under exchangeability. We benchmark 21 widely used classifiers, including linear models, SVMs, tree ensembles (CatBoost, XGBoost, LightGBM), and modern tabular neural and foundation models, on binary tasks from the TabArena-v0.1 suite using randomized, stratified five-fold cross-validation with a held-out test fold. Five calibrators; Isotonic regression, Platt scaling, Beta calibration, Venn-Abers predictors, and Pearsonify are trained on a separate calibration split and applied to test predictions. Calibration is evaluated using proper scoring rules (log-loss and Brier score) and diagnostic measures (Spiegelhalter's Z, ECE, and ECI), alongside discrimination (AUC-ROC) and standard classification metrics. Across tasks and architectures, Venn-Abers predictors achieve the largest average reductions in log-loss, followed closely by Beta calibration, while Platt scaling exhibits weaker and less consistent effects. Beta calibration improves log-loss most frequently across tasks, whereas Venn-Abers displays fewer instances of extreme degradation and slightly more instances of extreme improvement. Importantly, we find that commonly used calibration procedures, most notably Platt scaling and isotonic regression, can systematically degrade proper scoring performance for strong modern tabular models. Overall classification performance is often preserved, but calibration effects vary substantially across datasets and architectures, and no method dominates uniformly. In expectation, all methods except Pearsonify slightly increase accuracy, but the effect is marginal, with the largest expected gain about 0.008%.


Empirical Likelihood-Based Fairness Auditing: Distribution-Free Certification and Flagging

arXiv.org Machine Learning

Machine learning models in high-stakes applications, such as recidivism prediction and automated personnel selection, often exhibit systematic performance disparities across sensitive subpopulations, raising critical concerns regarding algorithmic bias. Fairness auditing addresses these risks through two primary functions: certification, which verifies adherence to fairness constraints; and flagging, which isolates specific demographic groups experiencing disparate treatment. However, existing auditing techniques are frequently limited by restrictive distributional assumptions or prohibitive computational overhead. We propose a novel empirical likelihood-based (EL) framework that constructs robust statistical measures for model performance disparities. Unlike traditional methods, our approach is non-parametric; the proposed disparity statistics follow asymptotically chi-square or mixed chi-square distributions, ensuring valid inference without assuming underlying data distributions. This framework uses a constrained optimization profile that admits stable numerical solutions, facilitating both large-scale certification and efficient subpopulation discovery. Empirically, the EL methods outperform bootstrap-based approaches, yielding coverage rates closer to nominal levels while reducing computational latency by several orders of magnitude. We demonstrate the practical utility of this framework on the COMPAS dataset, where it successfully flags intersectional biases, specifically identifying a significantly higher positive prediction rate for African-American males under 25 and a systemic under-prediction for Caucasian females relative to the population mean.


FSD-CAP: Fractional Subgraph Diffusion with Class-Aware Propagation for Graph Feature Imputation

arXiv.org Machine Learning

Imputing missing node features in graphs is challenging, particularly under high missing rates. Existing methods based on latent representations or global diffusion often fail to produce reliable estimates, and may propagate errors across the graph. We propose FSD-CAP, a two-stage framework designed to improve imputation quality under extreme sparsity. A fractional diffusion operator adjusts propagation sharpness based on local structure. In the second stage, imputed features are refined using class-aware propagation, which incorporates pseudo-labels and neighborhood entropy to promote consistency. We evaluated FSD-CAP on multiple datasets. With 99 .5% of features missing across five benchmark datasets, FSD-CAP achieves average accuracies of 80 .06% For link prediction under the same setting, it reaches AUC scores of 91. Furthermore, FSD-CAP demonstrates superior performance on both large-scale and heterophily datasets when compared to other models. Graph Neural Networks (GNNs) are widely used for learning from graph-structured data, with successful applications in social networks (Bian et al., 2020), biology (Li et al., 2022), and recommendation systems (He et al., 2020). GNN architectures(Chen et al., 2023; Chien et al., 2020) always assume nodal features are fully observed, allowing information to be aggregated effectively from neighboring nodes. In practice, this assumption often fails. Node attributes are frequently missing due to privacy constraints, sensor failures, or incomplete data collection. High missing rates disrupt the message-passing process and significantly degrade model performance. A variety of methods have been proposed for imputing missing features, including statistical estimators (Srebro et al., 2004), machine learning models (Chen & Guestrin, 2016), and generative approaches (Vincent et al., 2008). Recent work has shifted toward deep learning techniques that model the distribution of node attributes. These include latent space models that align observed features with learned embeddings (Chen et al., 2020; Y oo et al., 2022), and GNN-based architectures designed to operate on incomplete inputs (Taguchi et al., 2021). These approaches, which rely on correlations in both feature and graph structure, are effective under moderate missing rates but experience significant performance degradation as sparsity increases, ultimately falling below simple baselines like zero-filling or mean imputation in highly incomplete settings(Y ou et al., 2020).


Statistical Inference for Explainable Boosting Machines

arXiv.org Machine Learning

Explainable boosting machines (EBMs) are popular "glass-box" models that learn a set of univariate functions using boosting trees. These achieve explainability through visualizations of each feature's effect. However, unlike linear model coefficients, uncertainty quantification for the learned univariate functions requires computationally intensive bootstrapping, making it hard to know which features truly matter. We provide an alternative using recent advances in statistical inference for gradient boosting, deriving methods for statistical inference as well as end-to-end theoretical guarantees. Using a moving average instead of a sum of trees (Boulevard regularization) allows the boosting process to converge to a feature-wise kernel ridge regression. This produces asymptotically normal predictions that achieve the minimax-optimal mean squared error for fitting Lipschitz GAMs with $p$ features at rate $O(pn^{-2/3})$, successfully avoiding the curse of dimensionality. We then construct prediction intervals for the response and confidence intervals for each learned univariate function with a runtime independent of the number of datapoints, enabling further explainability within EBMs.


A Generalized Adaptive Joint Learning Framework for High-Dimensional Time-Varying Models

arXiv.org Machine Learning

In modern biomedical and econometric studies, longitudinal processes are often characterized by complex time-varying associations and abrupt regime shifts that are shared across correlated outcomes. Standard functional data analysis (FDA) methods, which prioritize smoothness, often fail to capture these dynamic structural features, particularly in high-dimensional settings. This article introduces Adaptive Joint Learning (AJL), a hierarchical regularization framework designed to integrate functional variable selection with structural changepoint detection in multivariate time-varying coefficient models. Unlike standard simultaneous estimation approaches, we propose a theoretically grounded two-stage screening-and-refinement procedure. This framework first synergizes adaptive group-wise penalization with sure screening principles to robustly identify active predictors, followed by a refined fused regularization step that effectively borrows strength across multiple outcomes to detect local regime shifts. We provide a rigorous theoretical analysis of the estimator in the ultra-high-dimensional regime (p >> n). Crucially, we establish the sure screening consistency of the first stage, which serves as the foundation for proving that the refined estimator achieves the oracle property-performing as well as if the true active set and changepoint locations were known a priori. A key theoretical contribution is the explicit handling of approximation bias via undersmoothing conditions to ensure valid asymptotic inference. The proposed method is validated through comprehensive simulations and an application to Sleep-EDF data, revealing novel dynamic patterns in physiological states.


Falsifying Predictive Algorithm

arXiv.org Machine Learning

Empirical investigations into unintended model behavior often show that the algorithm is predicting another outcome than what was intended. These exposes highlight the need to identify when algorithms predict unintended quantities - ideally before deploying them into consequential settings. We propose a falsification framework that provides a principled statistical test for discriminant validity: the requirement that an algorithm predict intended outcomes better than impermissible ones. Drawing on falsification practices from causal inference, econometrics, and psychometrics, our framework compares calibrated prediction losses across outcomes to assess whether the algorithm exhibits discriminant validity with respect to a specified impermissible proxy. In settings where the target outcome is difficult to observe, multiple permissible proxy outcomes may be available; our framework accommodates both this setting and the case with a single permissible proxy. Throughout we use nonparametric hypothesis testing methods that make minimal assumptions on the data-generating process. We illustrate the method in an admissions setting, where the framework establishes discriminant validity with respect to gender but fails to establish discriminant validity with respect to race. This demonstrates how falsification can serve as an early validity check, prior to fairness or robustness analyses. We also provide analysis in a criminal justice setting, where we highlight the limitations of our framework and emphasize the need for complementary approaches to assess other aspects of construct validity and external validity.


Boosting methods for interval-censored data with regression and classification

arXiv.org Machine Learning

Boosting has garnered significant interest across both machine learning and statistical communities. Traditional boosting algorithms, designed for fully observed random samples, often struggle with real-world problems, particularly with interval-censored data. This type of data is common in survival analysis and time-to-event studies where exact event times are unobserved but fall within known intervals. Effective handling of such data is crucial in fields like medical research, reliability engineering, and social sciences. In this work, we introduce novel nonparametric boosting methods for regression and classification tasks with interval-censored data. Our approaches leverage censoring unbiased transformations to adjust loss functions and impute transformed responses while maintaining model accuracy. Implemented via functional gradient descent, these methods ensure scalability and adaptability. We rigorously establish their theoretical properties, including optimality and mean squared error trade-offs. Our proposed methods not only offer a robust framework for enhancing predictive accuracy in domains where interval-censored data are common but also complement existing work, expanding the applicability of existing boosting techniques. Empirical studies demonstrate robust performance across various finite-sample scenarios, highlighting the practical utility of our approaches.


Fairness-informed Pareto Optimization : An Efficient Bilevel Framework

arXiv.org Machine Learning

Despite their promise, fair machine learning methods often yield Pareto-inefficient models, in which the performance of certain groups can be improved without degrading that of others. This issue arises frequently in traditional in-processing approaches such as fairness-through-regularization. In contrast, existing Pareto-efficient approaches are biased towards a certain perspective on fairness and fail to adapt to the broad range of fairness metrics studied in the literature. In this paper, we present BADR, a simple framework to recover the optimal Pareto-efficient model for any fairness metric. Our framework recovers its models through a Bilevel Adaptive Rescalarisation procedure. The lower level is a weighted empirical risk minimization task where the weights are a convex combination of the groups, while the upper level optimizes the chosen fairness objective. We equip our framework with two novel large-scale, single-loop algorithms, BADR-GD and BADR-SGD, and establish their convergence guarantees. We release badr, an open-source Python toolbox implementing our framework for a variety of learning tasks and fairness metrics. Finally, we conduct extensive numerical experiments demonstrating the advantages of BADR over existing Pareto-efficient approaches to fairness.


engGNN: A Dual-Graph Neural Network for Omics-Based Disease Classification and Feature Selection

arXiv.org Machine Learning

Omics data, such as transcriptomics, proteomics, and metabolomics, provide critical insights into disease mechanisms and clinical outcomes. However, their high dimensionality, small sample sizes, and intricate biological networks pose major challenges for reliable prediction and meaningful interpretation. Graph Neural Networks (GNNs) offer a promising way to integrate prior knowledge by encoding feature relationships as graphs. Yet, existing methods typically rely solely on either an externally curated feature graph or a data-driven generated one, which limits their ability to capture complementary information. To address this, we propose the external and generated Graph Neural Network (engGNN), a dual-graph framework that jointly leverages both external known biological networks and data-driven generated graphs. Specifically, engGNN constructs a biologically informed undirected feature graph from established network databases and complements it with a directed feature graph derived from tree-ensemble models. This dual-graph design produces more comprehensive embeddings, thereby improving predictive performance and interpretability. Through extensive simulations and real-world applications to gene expression data, engGNN consistently outperforms state-of-the-art baselines. Beyond classification, engGNN provides interpretable feature importance scores that facilitate biologically meaningful discoveries, such as pathway enrichment analysis. Taken together, these results highlight engGNN as a robust, flexible, and interpretable framework for disease classification and biomarker discovery in high-dimensional omics contexts.


Demystifying the trend of the healthcare index: Is historical price a key driver?

arXiv.org Machine Learning

Healthcare sector indices consolidate the economic health of pharmaceutical, biotechnology, and healthcare service firms. The short-term movements in these indices are closely intertwined with capital allocation decisions affecting research and development investment, drug availability, and long-term health outcomes. This research investigates whether historical open-high-low-close (OHLC) index data contain sufficient information for predicting the directional movement of the opening index on the subsequent trading day. The problem is formulated as a supervised classification task involving a one-step-ahead rolling window. A diverse feature set is constructed, comprising original prices, volatility-based technical indicators, and a novel class of nowcasting features derived from mutual OHLC ratios. The framework is evaluated on data from healthcare indices in the U.S. and Indian markets over a five-year period spanning multiple economic phases, including the COVID-19 pandemic. The results demonstrate robust predictive performance, with accuracy exceeding 0.8 and Matthews correlation coefficients above 0.6. Notably, the proposed nowcasting features have emerged as a key determinant of the market movement. We have employed the Shapley-based explainability paradigm to further elucidate the contribution of the features: outcomes reveal the dominant role of the nowcasting features, followed by a more moderate contribution of original prices. This research offers a societal utility: the proposed features and model for short-term forecasting of healthcare indices can reduce information asymmetry and support a more stable and equitable health economy.