Feature Selection

Inherently interpretable classifiers for tabular data typically rely on sparse features, rules, or patterns that users can inspect directly. The marginal feature-screening step common to these methods can discard variables whose predictive value emerges only through joint configurations with other variables. We present Interaction Aware Interpretable Machine Learning (IAIML), a framework that addresses this limitation through three coordinated mechanisms: adaptive per-feature discretization, finite-grid pairwise interaction scoring, and a partitioned explanation budget. Detected interactions are routed through one of two strategies: relaxing the screening filter so that interaction-supported variables enter the pattern search, or constructing explicit pair terms for a sparse downstream classifier. On a 40-dataset panel comprising 24 real-world tabular benchmarks and 16 synthetic interaction stress tests, evaluated under nested cross-validation, IAIML achieves mean AUC within 1.4 points of tuned gradient-boosted ensembles while requiring roughly 14--28 times fewer fitted explanation components. On datasets with strong pairwise interaction structure and low marginal signal, IAIML outperforms all baselines. Among compact interpretable methods, IAIML is comparable to RuleFit in AUC and component count and is less expensive to tune. EBM obtains a small but significant AUC advantage across the full panel, with a substantially larger lookup-table footprint. Performance degrades on datasets requiring higher-order interactions beyond the pairwise scope. Component-isolated ablations confirm that adaptive discretization and interaction-aware admission each contribute incrementally. These results support IAIML as a compact, interaction-aware framework appropriate for settings where bounded explanation size and controlled treatment of feature interactions are design requirements.

Coreset selection aims to identify a small and highly representative subset of a massive dataset for efficient model training. The problem remains challenging even in the few-shot knowledge distillation (KD) setup, where a full-scale pre-trained teacher informs the student network. Typical sample selection strategies often struggle to surpass the random selection baseline. In this paper, we showcase few-medoids, an embarrassingly simple coreset selection strategy that chooses the samples closest to the centroid (average image) of each class. We present extensive KD experiments on four datasets, covering a wide range of image classification problems, and three teacher-student model pairs, comprising both convolutional and transformer networks. Although the proposed method is embarrassingly simple, our empirical results indicate that few-medoids is able to consistently surpass the random selection baseline, as well as the other coreset selection strategies. We therefore consider that few-medoids can be used as a drop-in replacement for commonly-used baselines (e.g. herding or k-center Greedy), in future research on coreset selection. To reproduce the reported results, we publicly release our code at https://github.com/CemilAndreiDilmac/Few-Shot-KD-Coreset.

Teams deploying large language models in business contexts need evaluation systems, yet most treat evaluation as static model selection: run benchmarks, rank models, deploy the winner. This framing misses evaluation's primary value for production systems--diagnosing why a system underperforms and guiding what to fix. We present EvalLoop, a methodology for evaluation-driven iterative improvement. EvalLoop organizes evaluation around three mechanisms: (1) dimensional metric grouping that decomposes quality into business-relevant dimensions enabling orthogonal failure diagnosis; (2) failure mode classification that categorizes why outputs fail within weak dimensions, bridging diagnosis to action; and (3) a structured iteration workflow where each evaluation run varies one system variable and compares dimensional profiles before and after. We validate EvalLoop through a case study on sales intelligence briefing generation (10 models, 3 providers, 18 metrics, 5 dimensions, 3 iterations). Dimensional diagnosis identified that 69% of hallucination failures were prompt-induced interpretation errors--invisible in aggregate scoring. A targeted prompt fix improved the best model from 82.6% to 94.6% overall, with improvement concentrated in diagnosed dimensions (Content Accuracy +16.8pp, Synthesis Power +26.4pp). An undirected configuration change in a prior iteration produced zero impact, illustrating the cost of iterating without diagnosis. We additionally demonstrate that dimensional profiling enables deployment-specific model selection, and that a one-time blind human gate on a finalist panel (4 models, 16 cases) confirms dimensional rankings while resolving multi-criteria deployment trade-offs--a 94% reduction in review burden compared to evaluating the full design. EvalLoop is packaged as reusable artifacts (playbook, agent specification, template repository) for adoption by other teams.

FaceMesh2HPO is a framework for classifying facial phenotypic descriptors aligned with the Human Phenotype Ontology (HPO) to support clinical diagnosis. Using annotations from 124 clinicians across 10 disorders (107 HPO terms) combined with non-syndromic controls, we generated 3D facial meshes (478 landmarks) from 2D images and trained a hierarchical PointNet-based pipeline with cascading classification and feature elimination. The best models, incorporating 3D meshes, facial outline, and demographic metadata, achieved AUROCs between ~0.55 and ~0.89, with higher performance at parent nodes than leaf terms. External validation showed variable generalizability across disorders. Results demonstrate that hierarchical modeling of 3D facial geometry enables interpretable, ontology-linked phenotype classification, though performance on rare leaf terms remains limited. Improved data diversity and feature selection strategies are needed to enhance robustness and clinical utility.

We present msPCA: an open-source R package for sparse principal component analysis with multiple components. It implements an alternating maximization algorithm to generate a set of sparse loading vectors that collectively explain a large fraction of the variance in a dataset, while remaining non-redundant. The algorithm supports two definitions of non-redundancy: either orthogonality of the loading vectors or zero pairwise correlation between principal components (PCs). In the reported benchmarks, msPCA solves sparse PCA problems with thousands of features, achieving competitive runtimes while producing sparse components with controlled feasibility violations and a high fraction of variance explained.

First-shot anomalous sound detection in DCASE Challenge Task 2 must flag anomalies of unseen machine types with a single threshold, without knowing whether a test clip comes from the data-rich source domain (990 normal training clips) or the data-scarce target domain (10). Two organizer-reported problems remain open: source- and target-domain AUC are negatively correlated across systems, and development-set performance does not predict evaluation-set performance. We address both with a training-free post-hoc layer over frozen audio embeddings: (i) per-domain quantile calibration shrunk toward a pooled map by a prior strength m, tracing a source/target balance frontier, and (ii) a label-free cross-validated domain-balance criterion that ranks candidate configurations from training normals only, paired with a coarse development-labeled viability veto. On DCASE 2025, the criterion rank-predicts the official evaluation score across a 45-configuration grid (Spearman rho = +0.91; family-block bootstrap 95% CI [+0.83, +0.95]) while development score is uninformative (+0.06). Criterion-based selection raises the evaluation score from 55.83 to 59.34 (jackknife CI [2.2, 4.8]) and, on an extended grid, to 61.05 -- retrospectively fourth of 35 teams. Replicating on DCASE 2023 and 2024 bounds the claim: development score is uninformative in all three years and degenerate configurations recur (vetoed every time), but under family-clustered uncertainty the criterion's predictive evidence survives only in 2025; in both replication years a fixed full-equalization default matches or beats criterion-based selection. A DCASE 2026 forward test is frozen before the 2026 evaluation ground truth is released; all headline numbers are reproduced by the official evaluator.

Sparse feature selection is critical for high-dimensional machine learning, yet traditional $\ell_1$-regularized methods are often brittle under observational noise and spurious correlations, leading to unstable feature supports and degraded generalization. Although adversarial training has been widely used to improve model robustness, its interaction with hierarchical sparse feature selection remains underexplored. In this work, we propose Adversarial LassoNet (AdLNet), a stability-driven sparse feature selection framework that integrates input-space adversarial perturbations with the hierarchical sparsity mechanism of LassoNet. We derive a tractable first-order adversarial approximation under local smoothness assumptions and provide an NTK-inspired spectral analysis to characterize how perturbation-driven training can reduce gradient concentration. Experiments on high-dimensional SERS data, six public benchmark datasets, and ColoredMNIST show that AdLNet maintains competitive sparse-selection performance while improving out-of-distribution robustness by 4.4% and feature support reproducibility by 6.3% under nearly matched support sparsity on ColoredMNIST. On the high-dimensional lung cancer screening dataset, AdLNet achieves a 5.3% test accuracy gain and a 6.0% AUC improvement over vanilla LassoNet. Code and dataset are available at https://github.com/719573/Adversarial-LassoNet.

The aggregation with exponential weights (AEW) estimator is not fully understood in the basic setting of model selection aggregation with squared loss. In particular, whether it is minimax-rate optimal in expectation for large enough fixed temperatures and under random design has been an open problem since its introduction, which was explicitly posed by Lecué and Mendelson (2013). In this paper, we settle this problem by showing that \emph{without} requiring a Bernstein-type assumption, the AEW indeed achieves the excess risk $T \log (M) / (n+1)$ in expectation, whenever the temperature $T$ satisfies $(L^2/T)\exp(B/T)\leq μ/2$. Here, the number of dictionary elements is $M$, the estimator has observed $n$ i.i.d. samples from any distribution, and the loss is assumed to be bounded by $B$, $L$-Lipschitz continuous and $μ$-strongly convex. For squared loss, we show that $T\geq 4 b^2$ suffices when the predictions and labels are $[0,b]$-valued. Because AEW is known to be suboptimal in expectation for temperatures below some constant, this shows that AEW has a sharp phase transition when the temperature is large enough but constant, as conjectured by Lecué and Mendelson.

Ensuring model reliability in Explainable AI requires a global assessment of the hypothesis space. We propose a formal framework for the exhaustive analysis of optimal and near-optimal decision trees, called Algebraic Decision Tree Counting (ADTC). Inspired by Algebraic Model Counting (AMC) in knowledge representation, ADTC reformulates diverse analytical tasks, such as optimization, counting, and sampling, into a unified sum-of-products computation over a semiring $R$. While the hypothesis space of decision trees is doubly exponential with respect to the maximum depth $Δ$, our dynamic programming algorithm achieves $O^*(n^{O(Δ)})$ time complexity in the number of features $n$, where $O^*$ suppresses polynomial factors. To handle complex constraints consisting of multiple tree metrics, we introduce model behavior tensors that aggregate semiring values via convolution products over a tensor semiring. This algebraic approach efficiently constructs a model profile that captures the global landscape and trade-offs between criteria such as accuracy, size, and fairness. We demonstrate the utility of our software, emtrees, on real-world datasets, illustrating how ADTC facilitates evidence-based model selection in sensitive domains.

We propose a model agnostic methodology to measure lag relevance in machine learning forecasting models applied to univariate time series. Particularly, we are working in the context of time series using the frameworks of Ghost variables and Shapley values, together with additive importance measures, to introduce the auto-relevance and partial auto-relevance functions as the lag importance values. Additionally, we propose a novel method to replace absent features in coalition based methods with a one step forecast from the same model. We evaluate these proposals under different simulations and real data cases. This combined framework perspective is particularly suitable for time series. In addition, to show our discoveries we use a pull of models from the seasonal ARMA family and recurrent neural networks. We found that the calculated relevance measures successfully demonstrate the expected lag structure in almost all cases.

This paper studies whether the Metabolic Multi-Agent Optimizer (MMAO) can act as a credible outer-loop optimizer for classification model selection. We propose MMAO-Cls, a mixed-space realization in which each agent jointly encodes a binary feature mask and classifier hyperparameters, while private energy, communal budget, role drift, and lifecycle turnover are mapped to the accuracy-complexity tradeoff of wrapper learning. The implementation is strengthened by deriving feature-budget adaptation from feature-information priors and by regularizing validation reward with both subset compactness and train-validation overfitting gap. We evaluate MMAO-Cls on seven standard tabular benchmarks with three seeds each and compare it against RandomSearch, GA-lite, PSO-lite, and an endogenous no-sharing ablation. On the aggregate validation objective, MMAO-Cls ranks second ($0.9433$) behind GA-lite ($0.9446$). On held-out test performance, it reaches mean score $0.8882$, improving over RandomSearch ($0.8808$) and GA-lite ($0.8857$), remaining close to PSO-lite ($0.8874$) and the no-sharing ablation ($0.8900$), while using the most compact mean held-out feature subset among all compared methods (feature ratio $0.4881$). Pairwise tests show that these margins are not yet statistically significant. The resulting claim is therefore conservative: MMAO-Cls supports classification applicability and compact mixed-space search more clearly than it isolates communal sharing as a decisive standalone advantage.

Conditional inference trees (CIT) and conditional inference forests (CIF) reduce split-selection bias by testing features before choosing split thresholds, but repeated permutation tests and threshold searches can make these methods computationally expensive. We study CIT and CIF as top-$k$ feature-ranking methods for downstream prediction using real-data benchmarks, runtime ablations, and synthetic feature-recovery experiments. At a fixed node, if the features and permutation budget do not depend on the node responses, Bonferroni-corrected $+1$ Monte Carlo permutation $p$-values control nodewise rejection under the complete permutation null. CIF ranks 4th among 17 classification methods on 22 datasets and 3rd among 18 regression methods on 8 datasets. With Bonferroni correction held fixed, the CIF runtime ablations indicate that adaptive stopping and the number of thresholds searched have the largest measured effect on runtime: turning off adaptive stopping and using exact threshold search increase fitting time by 4.0--8.4$\times$ and 1.9--10.8$\times$, respectively, while downstream score changes are at most 0.011. Sparse high-$p$ simulations indicate that forest feature sampling can leave informative features out of many split decisions. Overall, the results support CIF as a top-$k$ feature-ranking method in the evaluated downstream prediction benchmarks.

Feature rankings are widely used in supervised feature selection because they are simple, scalable and easy to interpret. Variables are first ranked by a relevance score, and a subset is then obtained by retaining the top-ranked variables. Although the first stage has been extensively studied, the second is often governed by an arbitrary cardinality, an empirical threshold or cross-validation, without a direct interpretation. This raises a basic question: given a feature ranking, when is there enough accumulated class-separation evidence to stop selecting features? This paper develops a distributional framework for transforming supervised feature rankings into class-independent subsets through an explicit risk-calibrated stopping rule. For each variable and each pair of classes, marginal separation is measured by the Bhattacharyya coefficient between the corresponding class-conditional distributions. The proposed method selects a single global subset shared by all classes by retaining the shortest prefix of a ranking whose residual product overlap falls below a prescribed threshold for every relevant class contrast. We derive binary and multiclass Bayes-risk bounds for the labelled product marginal problem, and obtain prior-dependent and prior-free calibrations of the residual-overlap threshold from a target all-pairs risk level. An empirical comparison on high-dimensional genomic datasets illustrates that the rule can reduce tens of thousands of variables to a few dozen while maintaining predictive performance statistically comparable to the all-features baseline. As the stopping rule only requires one-dimensional marginal overlap estimates and scans a precomputed ranking, it is well suited to very high-dimensional settings where exhaustive subset search is infeasible and interpretable truncation of feature rankings is essential.

A central challenge in statistical modeling is identifying the subset of features that belong in the true regression model. The classical best subset selection problem, recently made tractable via mixed-integer optimization (MIO), finds the globally optimal sparse solution. It does not, however, make use of any information beyond the observed data. In many applied settings, domain experts can meaningfully rank or score the relevance of candidate predictors, yet no existing framework integrates such probabilistic expert assessments directly into the best-subsets objective. This paper presents Expert-Implied Bayesian Best Subsets (EBBS), a method that incorporates domain-expert probability estimates of feature relevance into the MIO best-subsets problem through a maximum a posteriori (MAP) framework. Expert views from multiple respondents are aggregated into a single prior probability per feature using the Poisson binomial distribution for marginal probability estimates, the pairwise win rate for pairwise comparisons, or the normalized mean rank for ordinal rankings. This probability enters the objective function as a log-odds penalty term that smoothly encourages or discourages the selection of each feature consistent with the expert consensus. This paper provides analytic derivations of the MAP formulation and characterizes its theoretical properties. The proposed model reduces to Best Subsets when experts all have no views. Empirical results on synthetic and real datasets are forthcoming.

Gradient Boosted Decision Trees (GBDT), exemplified by LightGBM, spend a dominant fraction of training time -- typically 65-70% -- constructing per-feature histograms. Existing approaches such as random feature subsampling (feature_fraction) discard features without regard for their predictive utility. We propose EMA-based Feature Screening (EMA-FS), an algorithm-level optimization that maintains an exponential moving average (EMA) of per-feature split gains across boosting iterations and, after a short warmup, restricts histogram construction to the top-K features ranked by historical gain. Unlike random subsampling, EMA-FS is informed: it retains high-gain features while screening out low-gain ones. Operating at the per-tree level, it preserves full compatibility with LightGBM's histogram subtraction trick, requiring no changes to core routines. We evaluate EMA-FS on datasets spanning financial fraud detection, advertising click-through prediction, industrial quality control, and synthetic benchmarks, with feature dimensionalities from 29 to 968. On dense, moderate-to-high-dimensional data it achieves significant speedups: 2.61x on a 500-feature synthetic benchmark and 1.45x on the 432-feature IEEE-CIS Fraud dataset at 30% retention. At 70% retention it improves AUC by 0.11 points while delivering a 1.34x speedup. On extremely sparse data (Bosch, >90% missing) it yields no speedup, as LightGBM's sparse bin optimization already bypasses empty values. We further introduce Stochastic EMA-FS (S-EMA-FS), which replaces deterministic top-K selection with gain-weighted random sampling controlled by a concentration parameter beta, unifying deterministic EMA-FS (beta -> infinity) and random subsampling (beta = 0) in one framework. Both are implemented in ~120 lines of C++ across all six LightGBM tree learners and are fully backward-compatible.

We study the problem of model selection among probabilistic forecasting models evaluated on datasets of multiple time series. The performance of a model on a single time series is quantified by the average value (score) of a proper scoring rule over a test set, but extending model selection to data sets of time series requires aggregating these scores. Common approaches either rely on scaling scores and averaging them (mean scaled score) or avoid scaling by using alternative statistics such as mean ranks or win rates. However, these approaches can yield conflicting conclusions. We show that such discrepancies arise from the skewness of the distribution of the scores, which is particularly pronounced when test sets are short. The skewness can cause non-mean criteria (e.g., mean rank, median, win rate) to select misspecified models. In contrast, the mean score is immune from this problem. We further show that, as the size of the test sets increases, all aggregation criteria converge to the same model selection decision, mitigating these discrepancies. Our experiments on intermittent demand time series, including data from the M5 competition, highlight the importance of sufficiently large test sets; the mean scaled score appears to be the more reliable approach, also because empirically we found its decision to remain consistent when different scaling factors are adopted.

One of the significant mental health issues affecting female sex workers (FSWs) is mental disorders, especially depression. Exposure to violence, stigma, and economic hardship further increases their psychological risk. Current machine learning (ML) models are typically ineffective at capturing the high-dimensional and complex risk patterns that exist in this marginalized group. This paper suggests a hybrid predictive model that merges an ensemble feature selection strategy using ANOVA and mutual information and Harris Hawks optimization-tuned logistic regression and represents a new application of swarm intelligence to predict mental health in vulnerable groups. The explainable AI (XAI) methods can be used to understand the factors of trauma associated with model predictions. When applied to a group of 3,005 FSWs, it can be seen that the proposed model is more effective than traditional classifiers, with an accuracy of 95.78%, an F1 score of 95.77%, and an AUC of 0.96, and identifying post-traumatic stress, client-related violence, and occupational factors as major contributors to depression. This work bridges the gaps between conventional and ML approaches to develop an XAI tool that enables vulnerable groups to receive early assistance, evidence-based targeted psychosocial care, and health planning.

The clinical diagnosis of skin diseases is susceptible to interference from inter-class similarity of skin lesions, and over-reliance on clinicians'experience easily leads to subjective bias. Although existing deep learning aided diagnosis methods achieve competitive accuracy, they suffer from the black-box opacity of Vision Transformer (ViT) and poor adaptability to medical few-shot scenarios. Moreover, mainstream explainable algorithms generally face the bottleneck of significant accuracy degradation when improving interpretability. This paper proposes an interpretable ViT (IViT) constrained by Quadratic Programming (QP). The introduced pre-trained transfer learning adapts to few-shot feature extraction. A discrete QP feature selection framework is constructed to screen generic and discriminative features consistent with clinical diagnostic logic. A multi-objective loss function is designed to reduce feature redundancy and optimize activation distribution while preserving classification performance. Experimental results on six standard skin disease datasets show that IViT achieves an accuracy of 93.80%, only 0.21% lower than the baseline, with feature redundancy reduced by 29.5%. Its core activation regions are consistent with clinically concerned lesion areas. The proposed model balances accuracy and interpretability, providing a reliable solution for the clinical deployment of few-shot intelligent skin disease diagnosis.

Deep neural networks (DNNs) exhibit attractive performance in various fields but often suffer from low interpretability. The neural additive model (NAM) and its variant called the neural basis model (NBM) use neural networks (NNs) as nonlinear shape functions in generalized additive models (GAMs). Both models are highly interpretable and exhibit good performance and flexibility for NN training. NAM and NBM can provide and visualize the contribution of each feature to the prediction owing to GAM-based architectures. However, when using two-input NNs to consider feature interactions or when applying them to high-dimensional datasets, training NAM and NBM becomes intractable due to the increase in the computational resources required. This paper proposes incorporating the feature selection mechanism into NAM and NBM to resolve computational bottlenecks. We introduce the feature selection layer in both models and update the selection weights during training. Our method is simple and can reduce computational costs and model sizes compared to vanilla NAM and NBM. In addition, it enables us to use two-input NNs even in high-dimensional datasets and capture feature interactions. We demonstrate that the proposed models are computationally efficient compared to vanilla NAM and NBM, and they exhibit better or comparable performance with state-of-the-art GAMs.

While much effort has focused on developing and benchmarking high-performance neural networks, less attention has been given to how dataset properties, known to practitioners, can guide efficient model selection. Neural models are typically evaluated on datasets with thousands of classes, yet many real-world applications involve fewer than ten. To address this understudied but common setting, we develop a measure of classification difficulty based on data-side properties and show how it enables more efficient model selection for few-class datasets, where traditional approaches are less effective. We term this phenomenon "few-class distinctiveness". Our metric allows comparison of models and datasets 6 to 29$\times$ faster than repeated training and testing. Leveraging this insight, we extend scaled model families below the smallest published models, achieving greater efficiency at similar accuracy, for example models up to 42% smaller than YOLOv5-nano for a mobile robot task. Targeting resource-constrained applications, we demonstrate few-class model selection across mobile robot, drone, and IoT scenarios, highlighting practical gains in efficiency without sacrificing performance.

When algorithmic predictors inform resource allocation in high-stakes domains such as healthcare, these predictors must account for strategic manipulation of input features. The typical solution is to redesign the predictor itself to explicitly account for strategic interactions. In practice, however, decision makers are often constrained to adjusting coarser levers within existing prediction pipelines. For example, healthcare organizations often select which features to exclude based on perceived manipulability, while using standard regularization procedures to shrink the coefficients of retained features. In this work, we initiate a formal study of strategic classification through feature selection and its interaction with ridge regularization. Our main finding is that excluding individual features based on their manipulability alone is generally suboptimal. We provide a fine-grained characterization of the performance of a feature subset under optimal regularization, yielding new insights for policy design. Motivated by this characterization, we develop a practical algorithm for jointly choosing the feature set and the level of ridge regularization. Through a real-world case study on a healthcare payments benchmark, we illustrate how our algorithm can guide the design of coarse policy levers in practice. Our results provide a principled, practical framework for mitigating the effects of strategic behavior in algorithmic decision-making systems.

Distinguishing causal adverse drug events (ADEs) from spurious correlations remains a central challenge in pharmacovigilance. The InferBERT framework integrates transformer models with Do-calculus, but its success hinges on the underlying classification model. This study evaluates the impact of model choice in InferBERT, assessing whether simpler models suffice, if domain-specific pre-training helps, whether scaling to LLMs improves causal detection, and the effect of post-hoc calibration. We performed a comparative study on two benchmarks: Analgesics-induced Acute Liver Failure (AILF) and Tramadol-related Mortalities (TRAM). Four models were evaluated-XGBoost (baseline), ALBERT (original InferBERT), BioBERT (biomedical transformer), and Med-LLaMA (medical LLM)-using 5-fold cross-validation repeated over 20 runs. We measured accuracy, Expected Calibration Error (ECE) pre- and post-isotonic regression, and Jaccard concordance of causal terms with PRR, ROR, and EBGM; significance was tested with paired t-tests. BioBERT achieved the highest accuracy on both datasets, while Med-LLaMA underperformed despite its size and parameter-efficient fine-tuning. Domain-specific pre-training was decisive. Calibration improved ECE but had mixed effects on accuracy and causal discovery. BioBERT's superiority also yielded the strongest concordance with traditional pharmacovigilance signals. These results show that domain-specific pre-training provides a clear advantage over simpler baselines and larger LLMs. Investing in manageable, domain-aware models is more effective for computational pharmacovigilance than simply scaling model size.

In the data selection problem, the objective is to choose a small, representative subset of data that can be used to efficiently train a machine learning model. Sener and Savarese [ICLR 2018] showed that, given an embedding representation of the data and suitable geometric assumptions, heuristics based on $k$-center clustering can be used to perform data selection. This perspective was further explored by Axiotis et. al. [ICML 2024], who proposed a data selection approach based on $k$-means clustering and sensitivity sampling. However, these methods rely on the assumption that the dataset exhibits intrinsic geometric structure that can be effectively captured by clustering, whereas many modern datasets instead possess global algebraic structure that is better exploited by low-rank approximation or principal component analysis. In this paper, we introduce a new data selection framework based on low-rank approximation and residual-based sampling, formulated through the lens of row subset selection and loss-preserving coreset construction. Given an embedding representation of the data satisfying mild regularity conditions, which can be interpreted as algebraic or angular notions of Lipschitz continuity, we show that it is possible to select a weighted subset of $\tilde{O}\left(k + \frac{1}{\varepsilon^2}\right)$ data points whose average loss approximates the average loss over the full dataset within a $(1+\varepsilon)$ relative error, up to an additive $\varepsilon Φ_k$ term, where $Φ_k$ denotes the optimal rank-$k$ approximation cost of the embedding matrix. We complement these theoretical guarantees with empirical evaluations, demonstrating that on a range of real-world datasets, our data selection approach achieves improved performance over prior strategies based on uniform sampling or clustering-based sensitivity sampling.

Clustering is widely used for exploratory analysis and scientific discovery, driving insights from market segmentation to biological data analysis, but its outputs can be difficult to interpret, audit, and reproduce as modern datasets become increasingly large and complex. Reliable use of clustering requires understanding which features drive the discovered structure, yet feature-level explanations for clustering remain scarce compared with methods in supervised learning. Furthermore, existing clustering feature importance scores are often tied to specific algorithms and data assumptions. To address these challenges, we propose Cluster LOCO (Leave-One-Covariate-Out), a family of model-agnostic feature importance scores for clustering. Cluster LOCO is built on feature occlusion and clustering generalizability, defined as whether cluster labels learned on one subset of the data can be accurately predicted on held-out samples. For any chosen clustering algorithm, Cluster LOCO quantifies a feature's importance by measuring how much its removal degrades generalizability. We first introduce Cluster LOCO-Split, which relies on data splitting, and then extend it to Cluster LOCO-MP, a minipatch ensemble-based version designed for large-scale data. Across synthetic simulations and an application to cell-type discovery in single-cell transcriptomics, we show that Cluster LOCO more reliably recovers informative features than existing clustering feature importance methods.

Applications in the 3D Computing Continuum, which unifies edge, cloud, and space, require combining multiple AI tasks such as object detection, time-series analytics, and natural language processing into Compound AI systems. These systems must satisfy stringent Service Level Objectives (SLOs) on accuracy, latency, and cost. A key mechanism for maintaining SLO compliance of Compound AI systems is runtime model selection, where AI models are dynamically switched for each workflow task. However, existing distributed and compound AI frameworks do not natively support runtime model selection. We present PLAIground, a framework that enables runtime model selection for Compound AI systems. PLAIground introduces Compoundable AI Model (CAIM) abstraction, which decouples task semantics from AI model implementations via Task and Data Contracts, enabling model switching without workflow changes. Additionally, PLAIground introduces Pixie, an SLO-driven runtime model selection algorithm, which dynamically selects the most suitable model for each task during execution. Our evaluation on two realistic Compound AI workflows demonstrates that Pixie achieves up to 91.3% accuracy while maintaining SLO compliance where fixed-model strategies either violate cost and latency budgets up to 21x or miss accuracy targets by 4%.

The proliferation of recursive training on synthetic data can alleviate data scarcity but risks model collapse, where repeated training erodes distributional tails and homogenizes outputs. Data selection is widely viewed as a remedy, yet its reliability depends critically on the reference distribution used by the verifier. We show that in low-resource verification regimes, where each verifier observes only a small, fragmented, and biased slice of the target manifold, selection itself becomes biased. This situation naturally arises in low-resource data silos such as healthcare consortia or proprietary financial institutions, where raw data cannot be pooled and local references are inherently incomplete. As a result, selection preferentially retains samples aligned with the local manifold while pruning globally relevant tail modes, turning from a safeguard against collapse into a mechanism that precipitates it. We theoretically prove that such siloed selection accelerates collapse and induces power-law diversity decay. As an initial mitigation, we construct Wasserstein proxy references from multiple silos without sharing raw data. Empirical results confirm that local-reference selection fails on skewed distributions, whereas collaborative proxy references mitigate diversity degradation, suggesting that recursive synthetic-data pipelines require particular caution when real-data coverage is fragmented or scarce.

A central principle in quantum machine learning is that an ansatz should be expressive enough to represent the quantum data of interest. Yet, the expressibility is statistically meaningful only insofar as it can be learned from finitely many copies of an unknown quantum state. In this work, we develop an information-theoretic Occam theory for quantum data generated by finite-size quantum circuits. For the class $S_{n,G}$ of $n$-qubit pure states preparable with at most $G$ two-qubit gates, a metric-entropy argument gives the realizable sample law $\widetildeΘ(G/ε^2)$ in the circuit-limited regime. For an arbitrary source $\hatρ$, we introduce the best $G$-gate approximation error $d_G(\hatρ)$ and the approximate circuit complexity $C_η(\hatρ)$. We prove an agnostic quantum Occam theorem: with $M$ copies, one can learn up to the best $G$-gate approximation error plus a statistical penalty $\widetilde{O}(\sqrt{G/M})$. We then remove the need to know $G$ in advance through an adaptive model-selection theorem whose oracle inequality selects the circuit complexity justified by the data. Matching lower bounds yield a sample-supported expressibility law: at trace-distance accuracy $ε$, $M$ samples can support only $G_{\rm supported} \simeq Mε^2$ gates, up to logarithmic factors and tomography saturation at $2^n$. Thus, the circuit complexity becomes an adaptive statistical resource rather than a static promise. Our framework turns bounded circuit complexity into a model-selection principle for quantum machine learning.

Speech foundation models often struggle in low-resource domains due to domain mismatch and data scarcity. We propose Gumbel-BEARD, a domain adaptation framework that automates Whisper encoder layer selection via an end-to-end trainable hard Gumbel-Softmax selector. It enables self-supervised adaptation with a BEST-RQ objective that dynamically adapts to target acoustic characteristics without manual tuning. Experiments on the MyST child speech corpus demonstrate efficiency and scalability: with 10 h of labeled data for fine-tuning, our method matches a fully supervised baseline trained on the complete 133 h labeled set. We establish new state-of-the-art word error rates (WERs) of 8.21% using Whisper-medium on MyST and 11.06% using Whisper-small on the OGI Spontaneous dataset. Evaluation on CORAAL further confirms robustness to adult dialectal domain shifts, with up to 6% relative WER reduction, highlighting the generalizability of our approach to diverse low-resource conditions.

Variable importance produced by Random Forests (RF) is used widely in statistical data analysis, and has played an important role in a variety of tasks such as assisting model interpretation, model selection and diagnosis, and cost-bounded learning etc. However, the calculation of variable importance in RF does not take into account of the correlations among variables, and variables that are correlated to many other variables tend to receive a lower importance index or being completely masked (i.e., with an importance index near zero) by other strongly correlated variables. To prevent influence from unwanted correlated variables in calculating variable importance, we propose to group variables by their conditional correlations (conditional on the response variable). We explore two computationally efficient options, with one grouping variables individually, and then separates the variable of interest from all correlated variables, while the other uses clustering to group variables according to their pair-wise conditional correlations. Our experiments show that both lead to sensible corrections to the importance of variables.

Feature selection is critical for network intrusion detection systems (NIDS) operating under high-dimensional, highly imbalanced traffic, as found in operational and defense networks. Traditional filter methods rank features using global statistics computed symmetrically across classes and thus fail to capture the asymmetry of intrusion detection, where attacks are best characterized as deviations from dominant benign traffic. We propose benign-anchored Classwise Mean Deviation (nCMD), a lightweight and interpretable method that scores feature relevance based on the deviation of attack-class distributions from the benign-class mean, rather than a globally biased reference. This approach aligns feature selection with the operational semantics of NIDS at no additional computational cost. Across four benchmark datasets (CICIDS2017, CICDDoS2019, NSL-KDD, and UNSW-NB15), multiple feature budgets, and three downstream classifiers, nCMD matches or exceeds classical filter baselines in macro-averaged F1-score. It achieves the best result on three of the four datasets and under every classifier, with the strongest improvements observed under tight feature budgets and severe class imbalance. These results support benign-anchored ranking as a scalable and interpretable preprocessing component for resource-constrained NIDS.

Abnormality detection is a crucial yet challenging task in medical image analysis. Distinguishing abnormalities from normal data by learning to reconstruct normal-only data alleviates the reliance on labeled datasets. However, many studies, even if unsupervised, rely on a labeled validation set to select the best model for inference from multiple training iterations. For many diseases labeled data are unavailable and substantially time consuming to obtain. To address this, AUCp - a novel metric that supports abnormality detection for unsupervised and self-supervised methods is proposed. Instead of evaluating the realism of reconstructed images to select the best of model for inference, it focuses on actual detection performance and without requiring an annotated test set. Assuming the pseudo ground truth of all unannotated samples in the test set as abnormal/positive and using traditional AUC calculation, AUCp scores are derived. Given a large and representative training set of normal samples, we show mathematical and empirical evidence that model selection using AUCp scores improves disease detection in terms of unsupervised and self-supervised methods over conventional metrics. Using two unsupervised methods for neurologic disease detection and self-supervised methods on diverse datasets, our results demonstrate that the AUCp score effectively identifies the optimal model for inference, significantly enhancing abnormality and disease detection. The corresponding implementations are available in https://github.com/mahfuzmohammad/AUCp.

Background: Since 1990 many feature selection methods have been proposed across heterogeneous applications. To validate the usefulness of a new method, it needs to be compared against at least one baseline method from the existing literature on a feature selection task using at least one dataset. Recent developments in tabular Deep Learning (DL) and data valuation in Machine Learning (ML) suggest that the evaluation of new methods, algorithms, and models may be consciously or unconsciously biased. We hypothesise that a similar trend exists in feature selection (FS), particularly in filter feature selection (FFS). The aim of this study is therefore to examine FFS studies to identify factors that influence the evaluation and that might consist entry point for biases in order to recommend stronger principles for FFS evaluation. Methods: We analyse a sample of 28 high profile FFS studies published between 1994 and 2025. The analysis provides reflections on how to examine FFS studies, highlights lessons learned throughout the process, and gives five evidence-based recommendations for future FFS evaluation. Results: Multivariate Linear Regression analysis achieved a score of $R^2=0.33$. It means that 33% of the variance in the performance of new methods against chosen baselines (win rate) is explained by the number of datasets (#Datasets), the number of baselines (#Baselines), and the number of new methods (#NewMethods). Discussion: $R^2=0.33$ is considered medium explanation; which is promising given that this is the first such study. The medium explanation result is due to the fact that win rate is influenced by additional factors such as the maturity of the feature selection domain, the type of datasets and baselines, and the simplicity of the regression model used to explain the relationship.

Finetuning data selection requires balancing two competing goals: selecting examples that improve the downstream objective, and doing so without repeatedly finetuning models. Train-free selectors are scalable but rely on proxies such as embedding similarity or clustering, which may not match the target objective. Train-based selectors better reflect downstream utility through gradient signals, subset evaluation, or Shapley attribution, but require many costly train--evaluate iterations. We propose Hierarchical Active Region Pruning (HARP), an efficient train-based selector that preserves downstream alignment while reducing selection cost. HARP organizes the training pool into a node--leaf hierarchy, evaluates only representative leaves, and infers unmeasured utilities with empirical Bayes posteriors. It then selects data using two complementary envelopes: HARP-C, which conservatively controls redundancy, and HARP-E, which additively rewards complementary regions. We theoretically show that, under local smoothness and bounded estimation error, HARP controls selection error while reducing train--evaluate cost. We further validate that HARP variants achieve the best result and outperform the strongest baseline by up to $+8.9$ points, while using roughly $7\times$ fewer training examples.

TorchKM is an open-source library for kernel machines, including support vector machines, kernel logistic regression, and kernel quantile regression, with GPU acceleration. The library features a scikit-learn-style API and is designed to exploit GPU-friendly linear algebra, accelerating the full training and model-selection pipeline through intelligent reuse of matrix operations. Benchmarks show competitive predictive performance with substantial speedups over standard baselines. The efficiency and programmable design also make TorchKM a kernel-learning component for AI-driven workflows. Code and documentation are available at https://github.com/YikaiZhang95/torchkm, and the package can be easily installed via PyPI.

Hyperspectral band selection methods based on differentiable selectors can be sensitive to initialization and to extracting a final discrete subset, while prescribed band counts limit flexibility. We propose SGBR-HC (Spectral-Group Band Ranking with Hard-Concrete initialization), a two-stage method that uses a supervised spectral ranking to initialize trainable sparse gates rather than treating ranking as a fixed selection rule, letting the number of selected bands be determined by training. Stage-1 scores candidate bands from training pixels by class discriminability and spectral diversity; this ranking seeds the gate logits for Stage-2, which trains the sparse gates jointly with a spatial classifier. Under spatially disjoint evaluation on Pavia University and Houston 2013, verified by retraining a fresh classifier on the selected bands, SGBR-HC achieves the highest mean overall accuracy and Cohen's kappa with approximately twenty bands. Bypassing Stage-1 degrades OA by 8.84 pp on Pavia University and 22.15 pp on Houston 2013, confirming the ranking prior's role. Random pixel splits inflate OA on Pavia University by 30.56 pp, underscoring spatial leakage as a critical evaluation confound.

Understanding potential selection in data is crucial for causal discovery; we argue that "selection" in common narratives takes two forms, which we term static and evolutionary selection, respectively. Static selection refers to a one-shot filtering process where observed data consist of a subset of the population of interest, as in survey volunteer bias. Evolutionary selection, in contrast, operates through repeated rounds of differential fitness in reproduction, where observed data constitute the latest generation shaped by a historical trajectory, as in immune adaptation, antibiotic resistance, and social norm emergence. Existing methods largely conflate these two forms and rely on an identical graphical model of selection. We show that this model is valid for static settings but fails to characterize data under evolution, yielding false discovery results. To address this, we introduce a new model that specifically characterizes evolutionary selection, and develop a sound and complete procedure for identifying such models from data across one or multiple environments or generations. Experimental results validate the method's ability to uncover the relevant mechanisms underlying evolution from data.

Telehealth systems have become increasingly important for delivering accessible and timely medical information. Existing large language models often struggle to provide consistent and contextually appropriate medical responses across varying levels of case severity. This limitation highlights the need for models that can effectively adapt to the progressive complexity in medical queries. To address this challenge, we introduce a severity-aware multi-model framework that integrates curriculum training strategy with relevance-based response selection. The proposed framework employs a three-stage curriculum learning strategy, where each model is trained sequentially on mild, moderate, and critical cases to progressively acquire domain knowledge. The approach uses five large language models, each trained independently under the same curriculum. During inference, all models generate candidate responses, and the response with highest BERTScore is selected as the final output. The framework is trained and evaluated on the MAQA dataset, which provides annotated medical question-answer pairs. Experimental results evaluated using BERTScore demonstrate that the proposed method achieves superior performance compared to both baseline and fine-tuned models, attaining 86.71% in the baseline setting and 90.30% after fine-tuning. These results highlight the effectiveness of combining curriculum learning with multi-model response selection in improving response quality and relevance in medical text generation.

Automatic text summarization has become increasingly important due to the rapid growth of digital textual information. This paper presents a Multi-Model Summarization Framework designed to improve the robustness and quality of abstractive text summarization. Relying on a single model often leads to inconsistent summarization quality across articles with varying structures and topics. To address this limitation, the proposed framework integrates multiple fine-tuned transformer-based summarization models and introduces a metric-based selection mechanism. In this framework, each model independently generates a candidate summary for the same input article. The generated summaries are then evaluated using automatic evaluation metrics that capture both lexical similarity and semantic relevance. Based on these scores, the framework selects the highest-quality summary as the final output. The models are fine-tuned and evaluated on the widely used CNN/DailyMail news summarization dataset. Experimental results demonstrate that the proposed framework achieves the highest BERTScore among all compared methods with a score of 88.63%. It also outperforms several LLMs such as GPT3-D2, Falcon-7b, and Mpt-7b, highlighting its effectiveness and robustness. These findings highlight the effectiveness of leveraging multiple transformer-based models within a metric-based selection strategy to improve the quality and robustness of automatic text summarization systems.

Deep unsupervised domain adaptation (Deep UDA) methods successfully leverage rich labeled data in a source domain to boost the performance on related but unlabeled data in a target domain. However, algorithm comparison is cumbersome in Deep UDA due to the absence of accurate and standardized model selection method, posing an obstacle to further advances in the field. Existing model selection methods for Deep UDA are either highly biased, restricted, unstable, or even controversial (requiring labeled target data). To this end, we propose \textit{Deep Embedded Validation} (\textbf{DEV}), which embeds adapted feature representation into the validation procedure to obtain unbiased estimation of the target risk with bounded variance. The variance is further reduced by the technique of control variate. The efficacy of the method has been justified both theoretically and empirically.

Graph-based deep learning methods have been widely employed in encrypted traffic analysis to exploit latent correlations across different granularities. However, while complex preprocessing pipelines and sophisticated model structures often achieve strong performance, they may obscure inherent protocol semantics during representation learning. Moreover, the hierarchical structure of protocol layers and their corresponding fields, defined by protocol specifications and routinely utilized in manual traffic analysis, remains underexplored in existing learning frameworks. In this paper, we propose Protocol Tree Graph Attention with Mixture of Experts (PTGAMoE), a semantic-preserving hierarchical graph-based expert framework for encrypted traffic analysis. The field-based graph construction and expert committee design enable PTGAMoE to quantify the model's preferences for specific fields and protocols. Extensive experimental results on representative benchmark datasets under strict no-data-leakage settings demonstrate that PTGAMoE significantly outperforms state-of-the-art (SOTA) models. Furthermore, the semantic-preserving design provides interpretable insights into protocol-level feature importance and expert-level contributions, reflecting the model's decision-making logic in encrypted traffic classification tasks.

Radiomics enables extraction of quantitative imaging biomarkers from medical images and has become an important tool for computer-aided cancer diagnosis. However, radiomics datasets are typically high-dimensional with limited samples, making feature selection a critical step for building reliable predictive models. This study proposes a Gradient-Loss Recursive Feature Elimination (GL-RFE) framework that integrates gradient sensitivity analysis from a deep neural network to identify the most influential radiomic features for lung cancer stage detection. A total of 106 radiomic features were extracted from chest Computed Tomography (CT) scans using the PyRadiomics extension of the 3D Slicer platform. The proposed method evaluates feature importance by computing gradients of the network loss with respect to input features and recursively eliminates features with minimal contribution. The resulting top-15 radiomic features are used to train a deep neural network classifier for distinguishing early-stage and advanced-stage lung cancer. The proposed framework achieves strong classification performance, with accuracy of 90.22%, precision of 90.10%, recall of 90.24%, and F1-score of 90.16% on the test dataset. Visualization analyses, including correlation heat maps and distribution plots, further confirm reduced feature redundancy and improved class separability. Compared to conventional feature selection techniques, GL-RFE effectively captures nonlinear feature interactions and enhances model generalization. The presented protocol provides a reproducible and interpretable methodology for radiomics-based cancer stage detection and is particularly suitable for high-dimensional, small-sample biomedical datasets, with potential applications in other domains such as genomics and multimodal clinical analysis.

Multi-step time series forecasting (MSF) is commonly evaluated using point-wise error metrics such as mean squared error (MSE), implicitly treating the conditional mean as a sufficient target. We show that this can be misleading under conditional uncertainty, where the conditional expectation becomes unrepresentative of typical realized values at longer horizons. We formalize this effect through a conditional uncertainty gap and prove that whenever this gap is nonzero, no deterministic predictor can simultaneously minimize MSE and match the marginal distribution of realized futures. This establishes a fundamental, model-agnostic trade-off between point accuracy and marginal realism in MSF evaluation. Using controlled stochastic dynamical systems and nine real-world forecasting benchmarks, we empirically characterize the resulting accuracy--realism frontier and \textbf{quantify the practical cost of MSE-only model selection}. As conditional uncertainty increases with forecast horizon, the attainable set expands into a pronounced Pareto front, separating MSE-optimal but under-dispersed predictors from methods that trade accuracy for realistic marginal variability. \textbf{Across benchmarks, we find that small relaxations in MSE ($\boldsymbol{\le 5\%}$) frequently unlock disproportionate gains in marginal realism, with median improvements of $\mathbf{17.3\%}$ and gains exceeding $\mathbf{30\%}$ in some datasets.} We further show that common forecasting strategies systematically occupy different regions of this frontier: direct multi-output predictors concentrate near the accuracy-optimal extreme, while recursive strategies and sample-based inference favors marginal realism. Together, these results expose a structural failure mode of MSE-based evaluation in long-horizon forecasting and recast strategy and inference selection as navigation of an unavoidable accuracy--realism trade-off.

Different predictors often excel on different inputs, so picking the best one per instance promises higher accuracy than committing to a single model. In practice, selectors trained from logged data routinely fail to beat the strongest single predictor. Three causes typically go unseparated before more tuning is applied: a mismatched learner, a state that does not predict which model wins, or buffer-to-deployment label shift. A three-stage diagnostic rules them out on a shared buffer. Stage1 estimates a local ceiling on oracle recovery from $k$-NN label consistency. Stage2 asks whether paired BC and offline-RL learners (BC, DQN, and CQL across penalty weights) reach that ceiling. Stage~3 ablates the selector state to test whether richer features would raise it. The combined verdict points to the most promising next step: tuning the learner, redesigning the state, or collecting new data. We apply it to selecting among five dropout-prediction models on edX clickstream data. Across 16 windows, the oracle beats the strongest single base model by 9.7 accuracy points on average, yet BC, DQN, and CQL land in the same test-accuracy band below it (robust to a tenfold buffer sweep and $N{=}2{,}000$ held-out examples). The bottleneck is local representational ambiguity: CQL closes the imitation gap without a deployment gain (not conservatism), regret clusters tightly across learners (not tie-breaking), and the three learners converge on test accuracy (not shift). The next iteration should change the state or collect new data, not tune the offline learner further.

Smart meter data can reveal sensitive socio-demographic characteristics of households, raising privacy concerns. While this risk has been demonstrated at fixed granularities, the role of temporal resolution in shaping inference performance remains insufficiently explored. This paper addresses this gap by analyzing how load profiles with granularities from 15 minutes to 7 days affect the predictability of eight socio-demographic attributes in a dataset of 1,589 households over one year. We introduce an evaluation framework where classifiers are trained on year-round data but tested on arbitrary weeks, forcing generalization across seasonal and weekly variations. Our results show three main findings. First, while coarsening granularity reduces predictive accuracy, two plateaus emerge: performance is stable between 15 minutes and 1 hour, and again between 1 and 7 days. This reveals opportunities for data minimization without sacrificing utility. Second, interpretable handcrafted and tsfresh features remain competitive with CNN-based autoencoder embeddings, while XGBoost consistently outperforms alternative classifiers. Third, feature importance analysis highlights differences between static and dynamic attributes: dwelling size can be inferred even from coarse data, whereas swimming pool usage requires fine-grained temporal signals. Overall, our study provides new insights into the privacy-utility trade-off in smart metering, showing how temporal resolution, feature extraction, and classifier choice jointly influence socio-demographic inference.

Shapley values are a principled attribution measure widely used in interpretable machine learning, but their exact computation scales exponentially with the number of players, motivating a wide range of approximation methods based on value function evaluations of sampled coalitions. This raises the question of whether approximation accuracy can be improved by adaptively selecting coalitions for evaluation based on previous evaluations. This is particularly relevant in settings where the value function is costly and the number of evaluations is severely limited, such as retraining-based feature importance, data valuation, and hyperparameter importance. For this purpose, we propose ShaplEIG, a Bayesian experimental design approach that approximates the expensive value function using a Gaussian process surrogate and adaptively selects coalitions based on their expected information gain about the Shapley values. By the linearity of the Shapley values in the value function, we show that the expected information gain is available in closed form. Furthermore, we propose an efficient computation scheme that reduces the complexity from exponential to polynomial in the number of players via elementary symmetric polynomials. In extensive experiments across diverse costly applications, our method consistently improves sample efficiency in the low-budget regime over state-of-the-art baselines.

Algorithm Selection (AS) aims to automatically identify the most suitable optimization algorithm for a given problem instance by leveraging measurable problem characteristics and historical performance data. In this study, we investigate the generalization ability of AS models across both synthetic and real-world optimization landscapes. We consider two widely used academic benchmark suites (BBOB and CEC) and two real-world problem sets (robotics trajectory optimization tasks and unmanned aerial vehicle path-planning problems). Through a systematic cross-benchmark evaluation, we analyze how AS models transfer between domains, identify where generalization succeeds or breaks down, and highlight the challenges that arise when applying AS in realistic, domain-specific contexts. Our findings provide insights into the robustness of current AS approaches and inform the development of more reliable, broadly applicable AS systems for real-world optimization.

Federated learning (FL) is a decentralized approach that enables collaborative model training without exposing raw data. Instead of transferring sensitive data, it allows devices to share only model weights, keeping personal data locally and secure. However, in real world settings, the data held by devices is often not evenly distributed and devices mostly differ in computing power and memory capacity. These differences make FL harder to maintain consistent performance across the system. To address these issues, we propose FedMTFI, a novel architecture that combines multi-teacher knowledge distillation (MTKD) with feature importance to improve the FL process in heterogeneous environments. In FedMTFI, clients are clustered based on similar hardware and model types. Each cluster trains a specific model on not independently and identically distributed (non-IID) data. Within a cluster, every client updates that model using only its own local private data. The server then aggregates the locally trained models in each cluster using FedAvg to form multiple prototype models. Then these prototypes serve as teacher models to train a global generalized student model using MTKD. What makes FedMTFI more unique is the integration of Shapley values (SHAP) to emphasize important features during distillation, which enhances both accuracy and interpretability. Experimental results show that FedMTFI achieves higher accuracy than traditional FL algorithms and performs more effectively under non-IID data conditions.

Small-to-medium scientific datasets place machine learning pipelines under two compounding pressures. Single-run feature selection produces feature sets that change substantially under small perturbations of the training data, and any procedure that uses the same data for selection, tuning, and evaluation produces optimistically biased performance estimates. The two failure modes are routinely treated as separable, but in the regimes where scientific data live, they interact: an unstable selection inflates the variance of an already-optimistic score, and standard remedies for one rarely address the other. RobustModelMaker is a Python framework that couples bootstrap stability selection with strict nested cross-validation, performs all preprocessing and selection inside each fold, and produces a stability-tested feature subset together with a leakage-safe performance estimate. The framework supports nine algorithms across binary classification, multiclass classification, and regression. Behaviour is verified by a deterministic test suite spanning unit, performance, and reproducibility checks on three real scientific datasets comparing to three alternative selectors (ANOVA F-test, recursive feature elimination with cross-validation, and Boruta) on both predictive score and a Jaccard measure of selection stability. RobustModelMaker is competitive in score with the best alternative selector on each dataset, and occupies a position on the joint score-stability frontier that none of the alternatives match across all three task types. Two example applications, ovarian cancer biomarker discovery from the PLCO Trial and critical-temperature regression on the UCI Superconductivity Data, illustrate how the framework is used in practice and what trade-offs become visible when stability is treated as a first-class deliverable rather than an emergent property.

Due to their explicit priors and ability to model uncertainty, Bayesian methods have played a major role in dynamical latent variable modeling of single-cell neural recordings. However, modern-sized datasets have made overparameterized deep networks the preferred methods of choice due to their predictive power and favorable computational scaling. While many posterior approximations exist, all incur approximation errors. Recent work accounts for this error in the form of computational uncertainty but comes at the cost of quadratic complexity and assumes fixed model hyperparameters. Here we extend this development to model selection, including a novel training loss and optimization scheme, which yields tractable inference in large state-spaces. We introduce a framework, the Computation-Aware State-Space Model (CASSM), specifically designed for the scale-imbalanced regime, where the number of trials is significantly lower than the number of recorded neurons. In this regime, for both synthetic and real data, we show that our method is competitive with data-hungry deep networks, with significantly improved uncertainty calibration over previous attempts to scale Bayesian methods. Our experiments provide a roadmap to neuroscience researchers in choosing from a host of potential dynamical latent variable models given key dataset properties and constraints.

We ask: when do Bayesian model averaging (BMA) weights over decision trees carry sufficient epistemic information to justify committed exploitation of the averaging distribution? We answer this question in closed form for Bayesian decision trees (BDTs) with Dirichlet-Multinomial leaf models and a Catalan-exponential tree-size prior (Schetinin&Jakaite, 2025), establishing a complete non-asymptotic theory of rational commitment thresholds.

Modern industrial recommender systems rely on thousands of heterogeneous features -- ranging from low-dimensional scalars (e.g., statistical value) to high-dimensional embeddings (e.g., user-id embeddings, MLP representations) -- to achieve high-precision predictions. Given the immense computational costs associated with training, efficient feature selection is critical. However, existing methods encounter three primary bottlenecks: (1) they typically assume uniform feature dimensions or require costly mapping to a fixed size; (2) they struggle with extreme sparsity, where the majority of features (e.g., 99%+) remain at default values; and (3) traditional permutation-based approaches are computationally prohibitive in large-scale settings. To address these challenges, we propose LeAP (Learnable Adaptive Permutation), a novel, model-agnostic plug-in module for feature selection. LeAP transforms the inefficient random permutation process into a learnable mechanism, significantly accelerating the evaluation of feature importance. In addition, we introduce an adaptive regularization strategy tailored for heterogeneous dimensions and extreme sparsity, enabling superior feature importance ranking results across asymmetric input spaces. Experiments on four public recommendation datasets demonstrate that LeAP achieves state-of-the-art performance. Furthermore, LeAP has been deployed in a large-scale industrial search ranking model with over a billion daily requests and a 2TB model parameter scale. In this real-world scenario involving 12,000+ total feature dimensions, LeAP successfully identified and removed over 3,600 redundant dimensions without performance degradation, which is 2 to 10 times the ability of compared baseline methods.

Automated data science is a structured model-selection problem. A solution must choose data transformations, feature representations, architecture, training procedure, evaluation protocol, and refinement strategy for a task. AutoML systems automate parts of this process, but typically search within predefined pipeline, model, and hyperparameter spaces. LLM-based agents offer greater flexibility through retrieval, code generation, and execution feedback, yet their modelling decisions are often unstructured, difficult to verify, and hard to reuse. We introduce \textsc{MOSAIC} (Modular Orchestration for Structured Agentic Intelligence and Composition), a structured agentic framework for memory-grounded model selection and workflow construction. Given a task and dataset, \textsc{MOSAIC} builds a semantic task profile, retrieves prior cases and source-code modules, and constructs a blueprint: an intermediate representation specifying selected modelling components, composition, interface constraints, and execution requirements. This blueprint turns model selection into a staged, context-grounded search and grounds LLM-based code generation in retrieved evidence rather than unconstrained synthesis. Candidate models are validated by execution and refined using diagnostic feedback, training traces, task metrics, and a failure-aware reinforcement learning policy. We instantiate \textsc{MOSAIC} on financial time-series forecasting and generation, where models must satisfy predictive accuracy, distributional fidelity, execution reliability, and downstream financial criteria such as risk and tail behaviour. Experiments against AutoML and agentic baselines show that \textsc{MOSAIC} improves task performance, execution success, and decision traceability, demonstrating the value of treating automated data science as structured, reusable, and execution-grounded model selection.

Selection bias is a common and often unavoidable aspect of real-world data that challenges the generalizability of machine learning models. When models trained on biased data are deployed in the broader target population, poor model generalization may lead to real harm, particularly in high-risk settings such as healthcare. This risk highlights the need for practitioners to reliably assess model generalizability prior to deployment. However, existing methods for predicting model performance rely on unrealistic access to the target distribution or knowledge of the selection mechanism causing bias. To address these limitations, we propose a novel upper bound on the worst-case model performance on the target population under the realistic setting where the selection mechanism and the target population data are only partially observed. We demonstrate the validity and practical utility of our method through experiments on fully synthetic data, semi-synthetic data derived from the All of Us Research Program, and real-world selection bias in MIMIC-IV. Our work offers a principled and practical tool to estimate the impact of selection bias in an otherwise intractable setting, thereby enabling practitioners to build safer and more generalizable models in healthcare and beyond.

When a learner faces a new task with few samples, it must leverage any available side information. In practice, this often comes in the form of model evaluations on related tasks in public benchmarks. A key question then is how to model task relatedness such that it is both realistic and the benchmark evaluations lead to provable gains. Empirically, we observe that weak monotonicity is often approximately satisfied: if a model dominates another on many benchmarks, it also tends to outperform on the new task. We explore the statistical complexity of learning under (approximate) weak monotonicity, leveraging it within two learning paradigms: transfer learning and model selection aggregation. We show that not only can we prune the model class based on monotonicity, but we can also further adapt to the geometry of the available trade-offs by hedging on the frontier.

Automating scientific computing workflows requires more than generating executable code: autonomous systems must also select appropriate computational strategies, implement them faithfully, and ensure that the resulting outcomes remain causally attributable to the decisions that produced them. In multi-agent pipelines, this process is particularly fragile, as small inconsistencies between agent intentions and actions can lead to semantic drift, where the eventually executed procedure no longer reflects the originally selected strategy, thereby corrupting downstream evaluation and adaptation. In this work, motivated by the ATHENA framework (Toscano et al., 2025; Toscano et al., 2026) and the concept of empowerment (Yiu et al., 2025), we introduce a multi-agent framework that combines contextual bandits with structured inter-agent communication and, most importantly, semantic checkpoints that preserve action-outcome fidelity throughout the pipeline. The system integrates specialized large language model (LLM) agents, grounded code generation, and self-healing execution loops within an adaptive decision-making architecture. Interpreting the framework through the lens of empowerment, we show that reliable autonomous learning requires not only identifying high-quality actions, but also preserving the integrity of their propagation across agents. Using sensitivity analysis and uncertainty quantification workflows as representative case studies, we demonstrate that unchecked semantic drift degrades policy learning, whereas the proposed framework improves convergence, robustness, and adaptation to novel problem contexts. These results suggest a broader design principle for scientific multi-agent systems: adaptive decision-making must be coupled with explicit mechanisms that guarantee semantic consistency and reliable information flow across the computational pipeline.

Given the wide range of deployment targets, flexible model selection is essential for optimizing performance within a given compute budget. Recent work demonstrates that stitching pretrained models within a model family enables cost-effective interpolation of the accuracy-efficiency tradeoff space. Stitching transforms intermediate activations from one pretrained model into another, producing a new interpolated stitched network. Such networks provide a pool of deployment options along the accuracy-efficiency spectrum. However, existing stitching approaches often yield suboptimal tradeoffs and lack generalizability, as they primarily rely on heuristics to select stitch configurations. We argue that constructing improved accuracy-efficiency tradeoffs requires explicitly capturing and leveraging the similarity between pretrained models being stitched. To this end, we introduce KLAS, a novel stitch selection framework that automates and generalizes stitch selection across model families by leveraging KL divergence between intermediate representations. KLAS identifies the most promising binary stitches from the $O(k^2n^2)$ possibilities for $k$ pretrained models of depth $n$. Through comprehensive experiments, we demonstrate that KLAS improves the accuracy-efficiency curve of stitched models at the same finetuning cost as baselines. KLAS achieves up to $1.21\%$ higher ImageNet-1K top-1 accuracy at the same computational cost, or maintains accuracy with a $1.33\times$ reduction in FLOPs.

We study inference in stochastic block models (SBMs) through the lens of optimal transport (OT). We first establish that maximum likelihood variational inference (MLVI) can be interpreted as a semi-relaxed Gromov-Wasserstein (srGW) projection with entropic regularization. While this formulation yields accurate clustering, the entropic regularization prevents transport plans to be sparse, hindering intrinsic model selection. Consequently, we investigate unregularized srGW estimators, and prove that they consistently recover both the SBM connectivity matrix and latent cluster assignments in the asymptotic regime. However, this asymptotic property does not translate into reliable model selection in finite samples, and calls for additional mechanisms to promote sparsity in the inferred cluster proportions. We empirically show that such a regularized formulation yields estimators that simultaneously recover model parameters and select the number of clusters in a single optimization problem, thereby avoiding costly grid search or heuristic model selection procedures.

Selecting which instances to label is a key challenge in low-label tabular learning. For recent Tabular Foundation Models such as TabPFN, context selection directly determines predictive performance. Supervised oracle experiments show that carefully chosen labeled context sets can strongly outperform random selection under the same labeling budget. However, the cold-start setting, where instances must be selected before any labels are available, has received little attention in the TFM literature. This problem is fundamentally geometric. In vision and language, foundation models induce embedding spaces where simple geometric selection methods are effective. In contrast, tabular instance selection has so far been performed predominantly in the original tabular space, which lacks a natural metric; heterogeneous types, mixed scales, and nonlinear interactions make raw-space distances unreliable for context construction, and original-space selection falls below random on the majority of datasets as the budget grows. We propose LUCoS (Latent Unsupervised Context Selection), which replaces raw-feature geometry with the latent geometry induced by embeddings from an unsupervised Prior-Fitted Network (PFN) and selects representative medoids as context. Evaluated on 67 OpenML-CC18 datasets across six low-label budgets, LUCoS ranks first under mean AUC, ACC, and F1, with conclusions stable across metrics and dataset-level robustness checks. A gain decomposition reveals a simple mechanism: at the smallest budgets, the main benefit comes from enforcing coverage; as the budget increases, the decisive factor becomes the representation space in which coverage is measured. LUCoS mitigates failures of original feature space selection, showing that reliable unsupervised context selection depends less on selector sophistication than on defining representativeness in a meaningful representation geometry.

Maintaining predictive accuracy in non-stationary environments requires online model selection to adapt autonomously to unknown distribution shifts. However, existing tuning-free algorithms face a fundamental trade-off between robustness and agility. Specifically, to ensure dynamic regret bounds, they must restrict learning rates to small constants (e.g., $O(1)$). This restriction inevitably causes significant adaptation lag during abrupt changes. To resolve this, we propose a novel optimistic online mirror descent that utilizes safeguarded large learning rates up to $Θ(T)$, where $T$ is the number of rounds. Our key technical contribution is a post-hoc penalty mechanism that dynamically monitors unstable updates and excludes learning rates incurring excessive regret, eliminating the need for restrictive a priori constraints. We show that the cumulative penalty remains $O(\log T)$, allowing our algorithm to match near-optimal worst-case guarantees while achieving superior rates in benign cases. Empirical evaluations on three synthetic and eleven diverse real-world datasets demonstrate that our approach reduces the adaptation lag from hundreds of rounds to a few rounds, consistently outperforming tuning-free baselines.

This paper addresses structured out-of-distribution (OOD) testing in high-stakes machine learning applications. Traditional conformal methods rely on joint exchangeability, making it difficult to incorporate auxiliary information such as spatiotemporal or grouping structures. To overcome this limitation, we propose the structure-adaptive conformal q-value (SCQ), a significance index that integrates individual test evidence with structural patterns. We also develop pseudo-score-guided transductive automated model selection (P-TAMS), which adapts conformalized model selection to structured OOD testing across a toolbox of candidate models. Together, SCQ and P-TAMS form a unified framework under pairwise exchangeability, providing finite-sample error-rate control, improved power, and enhanced interpretability. Experiments on simulated and real data demonstrate that the proposed approach controls the false discovery rate and performs well across diverse settings.