Reconstruction-based anomaly detectors are accurate but opaque: a deep autoencoder flags a sample without telling a practitioner which feature ranges made it anomalous. We propose DIFFINT, an autoencoder whose latent bottleneck is structured as a set of soft, axis-aligned interval memberships learned end-to-end directly from raw numerical data, without any discretization or binarization. Each latent unit corresponds to a human-readable hyper-rectangle in feature space; an instance is encoded by how strongly it falls inside each interval relative to the other units, and its reconstruction error is the anomaly score. This keeps the power of differentiable representation learning while exposing an inspectable internal structure. We make the inductive bias precise: a certified reconstruction-error lower bound for points that fall outside every active coordinate of the learned support (with a Lipschitz-enforced decoder), and a graded, empirically verified suppression mechanism for the usual case in which only a few features are abnormal; and we provide a closed-form, label-free importance that ranks each (unit, feature) pair from quantities the model already maintains, turning trained intervals into auditable candidate constraints without ever seeing an anomaly label. On 48 ADBench benchmarks against 22 baselines under a common [-1, 1]-normalized protocol, DIFFINT attains the best mean rank overall on both metrics (4.10 on ROC-AUC, 4.16 on AUPR); among inlier-only detectors it leads its regime clearly, and it is competitive with the strongest contaminated-data detectors (see the stratified and complete-case analyses). It is the only interpretable detector in the statistically-tied leading cluster of seven methods.
Tabular foundation models (TFMs) learn to fill in tables the way language models fill in text, and tables are arguably the format in which most physical measurement arrives. Did they learn any physics in the process? They are Bayesian by construction, so the question is what their prior contains. We probe it directly, evaluating four of them (TabPFN-3, TabICLv2, TabDPT and Real-TabPFN-2.5) against six baselines on datasets sampled from 316 physical equations, in and out of domain. TFMs dominate, out of the box and after tuning. But we show that their prior can represent neither a noiseless mechanism nor physical units, which is why they interpolate physics without yet being able to act as physical models.
Large language models (LLMs) are increasingly used as assistants for statistical and data science work, yet existing evaluations largely assume the analysis target is already specified. In practice, users arrive with informal goals and heterogeneous data, leaving the model to decide what statistical task is implied and which data are relevant. We first formalize this upstream step as Statistical Problem Formulation and decompose it into two subtasks: (1) Statistical Problem Classification and (2) Variable Identification & Role Assignment. We then introduce StatFormBench, a benchmark built from five cross-domain statistics textbooks and a data science case library, covering diverse problem types, data representations, and scenario styles. It contains 1,013 samples spanning 20 coarse-grained and 85 fine-grained statistical problem categories. Across 14 open- and closed-source LLMs, the best zero-shot models reach only 72.0 fine-grained classification accuracy and 63.2 variable set overlap. No model performs consistently best across the two subtasks, while enhanced prompting strategies yield only limited or inconsistent gains. We release the benchmark data on Hugging Face at https://huggingface.co/datasets/THU-CongLab/StatFormBench and the evaluation code on GitHub at https://github.com/THU-CongLab/StatFormBench.
Denis Oliveira Correa, Francisco Galuppo Azevedocs.LG
Recent Relational Deep Learning architectures have been proposed as foundation models for multi-table relational data, yet they impose constrained neighborhood budgets that force row truncation when an entity has many related records. We introduce Animus, a synthetic financial dataset in which predicting customer income requires aggregating up to tens of thousands of transactions. On the raw representation, three recently proposed models (RT, Griffin, RelGT) achieve $R^2 \le 0.18$; a single, routine, temporal pre-aggregation step recovers $R^2$ up to $0.65$. This questions whether current relational foundation models are ready for high-cardinality real-world data.
Randomized neural networks enable fast and analytically tractable training by fixing the input to hidden layer parameters at random and learning the output weights in closed form; however, their performance critically depends on a single uninformed draw of hidden units. This one shot and task uninformed feature construction often leads to redundant representations and suboptimal utilization of model capacity. To address this limitation, we propose a simple and broadly applicable residual guided procedure that greedily constructs the hidden layer using a closed form residual decrease criterion. At each stage, we (i) generate a pool of random candidate units, (ii) score each candidate by the exact reduction it induces in the ridge regularized objective, (iii) select the top k units, and (iv) refit the readout in closed form using the standard design with direct input links. This procedure yields a progressive training process with a guaranteed monotonic decrease of the training objective. The method is model agnostic: only the candidate generation is architecture specific, while the scoring selection refitting loop is shared across models. Extensive experiments on 71 benchmark datasets from the UCI repository, covering both binary and multiclass classification tasks, demonstrate that the proposed residual-guided models consistently outperform their baseline counterparts in terms of accuracy, stability, and overall ranking performance.
Self-supervised learning (SSL) has emerged as a promising approach for tabular data, yet its efficacy under extreme label scarcity and test-time missingness remains under-explored. In this paper, we evaluate a mask-and-recover SSL pretraining objective against training from scratch and classical baselines across 14 diverse classification tasks. First, while SSL outperforms training from scratch on average and remains competitive with state-of-the-art tree ensembles (achieving ~0.8954 AUC vs. Random Forest's 0.9015 at 10% labels), the SSL-vs-scratch gains exhibit high inter-task variance and lack significance (p = 0.626 at both 5% and 10% labels). Second, contrary to the hypothesis that missing-value imputation objectives universally benefit datasets with native missingness, SSL yields the most reliable improvements on clean datasets, while frequently degrading performance on datasets with high inherent missingness. Third, despite this training variance, SSL-pretrained models achieve a higher average AUC than scratch-trained models under both test-time missingness completely at random (MCAR) injection (+0.0245 AUC, positive on 11 of 14 tasks) and structured missingness shifts (MNAR, +0.0418 AUC, positive on 8 of 14 tasks), though neither difference remains statistically significant after Holm-Bonferroni correction for multiple comparisons (adjusted p = 0.118 and p = 0.518, respectively). Fourth, comparing our mask-and-recover objective against three established tabular SSL baselines (VIME, SCARF, SubTab) under an identical encoder architecture, we find no significant difference from any of them (adjusted p = 0.459, p = 1.000, p = 1.000), indicating our findings reflect general properties of tabular SSL rather than idiosyncrasies of one particular pretext task.
Learning systems deployed over long periods must adapt not only to statistical changes in incoming data, but also to revisions of the definitions that generate their prediction targets. Conventional concept-drift methods typically infer such changes from observations or prediction errors, even when the underlying policy, rule, or query has been explicitly modified. This paper studies rule-induced concept shift, where the target-defining concept is revised directly, causing previously stored instances to acquire different semantic labels without requiring any change in their observed data. We introduce a provenance-guided incremental learning framework that compiles consecutive concept definitions into a structured rule delta, traces the changed components through historical provenance, certifies records whose previous labels remain valid, and restricts reevaluation to a localized candidate region. Executable revisions are relabeled automatically, ambiguous cases are handled through selective supervision, and the resulting changes are used for incremental predictor repair. A versioned concept memory further supports recurring definitions. We also introduce RuleShift-Bench, spanning financial, demographic, cybersecurity, and graph-structured data with threshold, predicate, logical, relational, recurring, and mixed concept revisions. Across the benchmark, provenance-guided repair attains 92.3% accuracy and 90.2% Macro-F1 while reprocessing 14.7% of the historical collection and retaining 94.6% of affected records. Its average update latency is 179s compared with 993s for complete relabeling and retraining. The results demonstrate that an explicit concept revision can be exploited as a data-maintenance signal, allowing learning systems to update the supervision and predictive state that depend on the change while preserving knowledge that remains valid.
Dimensionality-reduction (DR) methods are routinely judged by how well each point's k nearest neighbors survive the 2-D embedding (recall@k, trustworthiness, continuity). We argue this family is a biased measure of distance fidelity: its per-point variable radius and hard inclusion threshold favor neighbor-graph methods (t-SNE, UMAP) and penalize methods that preserve absolute distances. We instead score DR fidelity with a fixed-radius distance-band Shepard rho: the Spearman correlation between high-D and 2-D pairwise distances, restricted to cumulative distance bands so that near and global structure are reported separately, with every point judged on the same absolute radius. On synthetic datasets with known ground-truth geometry (non-uniform density, dense clusters, a closed-loop transition, off-subspace outliers, imbalanced two-population data) at realistic noise (SNR=1, D=768, N=1000), we benchmark eight methods -- PCA, Isomap, t-SNE, UMAP, PyMDE, PCC, DREAMS, and the closed-source toorPIA -- and show that (i) high global Shepard rho can coexist with a ~93x collapse of within-cluster scale, invisible to rank-based scores but obvious in a value-based over-compression metric; (ii) recall@k and the fixed-radius band disagree systematically, in the direction the bias predicts; (iii) a membership-restricted Shepard rho resolves single-point and minority-population questions that many-pair statistics cannot -- questions on which even DREAMS, a recent local-plus-global hybrid, fails silently. A supplementary out-of-sample (addplot) test asks whether a never-seen anomaly lands outside the normal region and whether its direction identifies its source. All metrics are computed exactly on all pairwise distances, independently of any method's internals, and every number is reproducible offline: the closed-source method's output coordinates (not its algorithm) are committed to the artifact.
Time Series Foundation Models (TSFMs) have recently emerged as a highly promising paradigm for cross-domain zero-shot forecasting. However, existing evaluation protocols predominantly rely on static benchmarks with fixed historical test windows. While these benchmarks provide a valuable baseline snapshot, they evaluate an average performance on a fixed history, failing to capture how models behave in continuously evolving real-world environments characterized by seasonal variations, distribution shifts, and unexpected events. To bridge this gap, we introduce LiveHouse-TS, the first open-world living benchmark infrastructure for TSFMs. By evaluating models prequentially on real future data in open-world environments, LiveHouse-TS shifts time series benchmarking from snapshot accuracy to continuous temporal validity. Rather than acting as a one-off leaderboard, our infrastructure serves as a continuous time series infrastructure designed to explore vital, long-term scientific questions: Can model rankings be maintained over the long term? Which models remain genuinely robust under distribution shifts? Extensive streaming evaluations across 11 domains with 17 datasets demonstrate that static rankings undergo a dramatic reshuffling under a live protocol.
Existing research on irregular time-series forecasting has primarily focused on model design, while evaluation metrics remain insufficiently studied. Existing benchmarks typically use mean squared error (MSE) as the evaluation metric. We show that, in irregular forecasting, MSE is determined not only by the model prediction but also by the sample-specific timestamp sampling distributions, leading to a biased assessment of the models' continuous-time predictive performance. To address this issue, we propose the Continuous-time Squared Error (CSE), which employs importance weighting to eliminate the influence of the timestamp sampling distributions. We further theoretically prove that CSE's asymptotic estimation error with respect to continuous-time risk is no greater than that of MSE. Finally, we construct a systematic benchmark covering synthetic, semi-synthetic, and eight real-world datasets to validate the effectiveness of CSE and systematically evaluate models' continuous-time predictive performance. Experiments show that CSE can recover continuous-time risk more accurately than MSE, while relying solely on MSE may not fully reflect models' continuous-time predictive performance in real-world scenarios. Our code can be obtained at https://github.com/hnu-vis/ITS-Bench.
This first release of Prior Labs in relational learning shows our continued commitment to open science. We open-source three pieces of software that we expect to accelerate research in the field towards meaningful real-world impact. We aim to steer further development based on feedback from, and in collaboration with, the community. Given the early stage of development, our $α$-release targets researchers and early-adopting practitioners. Over the past years, a variety of datasets and tasks for relational learning have emerged, but the community has not converged on a reliable, reproducible way to compare different methods on these tasks. Our $α$-release, RelArena-$α$, provides a unified framework for running and comparing baselines on RelBench v1 by standardizing data loading, evaluation protocols, tuning regimes, and support for systems with custom tuning, inspired by established tabular benchmarks such as TabArena. We plan to work with the research community to further develop RelArena-$α$ into a catalyst for progress in the relational learning community. We release the initial version of TabPFN-Rel, a purpose-built relational harness for TabPFN-3. Currently ranked first among models on RelArena-$α$, TabPFN-Rel makes key improvements upon RDBLearn. Beyond its ranking, TabPFN-Rel serves as a strong baseline, adding to the growing evidence that flattening a relational database into a single table remains competitive with specialized relational architectures on real-world tasks. To facilitate adoption of relational learning methods in research and industry, we release an initial $α$-version of our Relational Predictive Interface, RPI, an open-source, model-agnostic interface that enables early adopters to easily define problems on new databases and apply any model implemented in RelArena-$α$, including TabPFN-Rel, to these problems.
Organizations decide whom to treat under a budget and want to know what a targeting rule would have earned before deploying it. Off-policy evaluation promises this from logged data, but the deployable rule is a deterministic top-k policy: it removes all averaging over actions, so weak overlap hits the estimate directly. We benchmark six estimators across five datasets and two known-effect sweeps, and validate the mechanisms against a non-simulated paired reference. First, weak overlap is governed by logger-target action alignment, not by logging sharpness alone: what governs support is the logger's probability of the target's actions. Sharpening a logger built from the target's own score barely moves overlap over the tested range; action-level disagreement collapses it. Effective sample size ranks this risk across logging environments, but is weak at ranking candidates within the single log a practitioner holds, and its cut point does not transfer. Second, the optimizer's curse is not fixed by cross-fitting the outcome nuisance. When the rule is fit on the data used to evaluate it, cross-fitting the nuisance alone leaves the reuse bias in place and makes it worse. Honest policy-level splitting avoids the reuse by targeting the learning procedure's value -- a change of estimand, not a de-biasing of the full-sample policy. Third, propensity-estimation error is the largest degradation we measure: an out-of-fold estimate hurts IPS more than any other stress we apply, leaves doubly-robust estimation almost unchanged, and can invert the overlap diagnostic itself. Logging is synthesized and propensities floored at 0.02, so every failure occurs with bounded weights; the floor also reduces the two tuned hybrids to their untuned parents, leaving four practically distinct estimators, and all exact-value surfaces are synthetic or semi-synthetic. We release the benchmark; public data only.
Luis Amorim, Vitor Cerqueira, Moises Santos +2cs.LG
Time series forecasting in privacy-sensitive domains often requires training models on released data rather than original observations. Synthetic time series generation has been developed primarily for data augmentation, where generated series supplement the original training set. How well these methods perform when fully replacing the original data - and how much privacy risk the released series carry - remains underexplored. We address this gap through a benchmark evaluating synthetic generation methods and noise-based anonymization baselines under a Train on Synthetic, Test on Real (TSTR) protocol. We jointly assess forecasting performance and distance-based empirical privacy risk across seven datasets, characterizing the trade-off between these objectives. We also introduce Grasynda-P, a privacy-motivated extension of the graph-based generator Grasynda, incorporating matrix ensembling and kernel density estimation. Our results show that: (1) no generation method fully substitutes for original training data; (2) noise-based anonymization yields the strongest privacy but the worst forecasting performance; (3) simple transformation-based generators outperform deep generative models for forecasting in this setting; and (4) Grasynda-P lies on the Pareto frontier, achieving competitive forecasting with stronger privacy separation than other generators. This benchmark establishes a reference point for evaluating and developing new privacy-aware synthetic time series generation methods.
Zihao Ye, Juyong Kim, Johnna Sundberg +2cs.LG cs.AI
Tabular data presents unique challenges for deep learning due to its heterogeneous nature, where numeric features exhibit diverse distributions, scales, and statistical properties. Although recent advances have improved how models learn from tabular data, how numeric data are transformed into model-friendly representations remains comparatively underexplored. We introduce the stretch transformation framework, which formulates numeric feature preprocessing as an optimization problem to make the target function smoother and thus more learnable. Our framework has two variants: (1) unsupervised stretch, which uniformly redistributes feature density via minimax optimization, and (2) supervised stretch, which optimizes target-aware numeric feature transformations from the perspective of target-function smoothness by minimizing the target function's Dirichlet energy in the transformed space. Our theoretical analysis further connects this framework to several popular transformations: unsupervised stretch is closely related to Piecewise Linear Encoding through a shared piecewise-linear geometry and approaches the empirical CDF transformation as the number of bins grows, while supervised stretch becomes closely related to target encoding in the fine-binning limit. Comprehensive experiments on 38 datasets from the TALENT benchmark demonstrate that supervised stretch consistently outperforms all baselines. These results show that explicitly optimizing for target function smoothness is a powerful and underexplored strategy for tabular deep learning.
Hidden Markov models (HMMs) are widely used probabilistic models for discrete sequential data but can be limited when hidden dynamics are complex. Hidden quantum Markov models (HQMMs) generalize HMMs by replacing probability vectors with density matrices and stochastic transitions with quantum operations, enabling richer latent representations. However, existing HQMM learning methods have not consistently outperformed Expectation--Maximization (EM)-trained HMMs on data not generated by quantum processes, limiting their practical applicability. We introduce NS-RIS, Newton--Schulz Retraction-based Inference on the Stiefel manifold, a scalable algorithm for learning trace-preserving HQMMs. NS-RIS uses Newton--Schulz orthogonalization to compute a polar-factor search direction while preserving Stiefel-manifold feasibility, avoiding costly matrix decompositions. We further establish a finite-time stationarity guarantee under standard assumptions on smoothness, stochastic gradients, and finite Newton--Schulz accuracy. Empirically, NS-RIS provides the first benchmark evidence that an HQMM can significantly outperform an EM-trained HMM on data not generated by a quantum model. On synthetic HMM-generated benchmarks, NS-RIS outperforms both EM and the state-of-the-art HQMM method COSM, improving the evaluation metric by an average of 38.5% and by up to 50.6%. On a synthetic HQMM benchmark, it improves the test metric over COSM by 18.9% while reducing runtime by 12.0%. On the real-world Splice classification benchmark, NS-RIS also surpasses both EM and COSM in higher-dimensional latent regimes, reducing mean classification error by 17.9% for latent dimension 6 and 14.9% for latent dimension 8 relative to COSM. These results move HQMMs beyond a theoretical generalization of HMMs and establish them as practical and expressive models for scientific sequence data.
Frieder Wizgall, Georg Tirpitz, Moritz Seiler +2cs.LG
Reliable uncertainty estimates are critical in safety-sensitive applications, where understanding the sources of predictive uncertainty is essential. This often requires disentangling epistemic uncertainty from aleatoric uncertainty, yet these uncertainty types are not defined consistently across the literature, making it difficult to assess whether a method produces accurate uncertainty estimates. Evaluation is further complicated by the fact that ground-truth epistemic uncertainty is typically unavailable. Existing benchmarks therefore mostly rely on proxy tasks such as out-of-distribution detection, which do not provide complete ground-truth uncertainty targets and offer limited insight into the structure and quality of uncertainty estimates. We propose a unified definition of uncertainty as pointwise posterior risk, the expected loss of a predictor under the distribution of plausible ground-truth functions given the data. This view combines Bayesian uncertainty over functions with estimator-dependent deviations from the posterior mean, capturing effects such as misspecification and optimization error. This formulation constitutes the foundation of a theory-backed benchmark that enables direct computation of oracle epistemic and aleatoric uncertainty using semi-synthetic datasets with real covariates and known generative processes. By avoiding proxy evaluations, the benchmark enables fine-grained analysis of uncertainty estimates. Empirically, we find that accurate prediction does not guarantee reliable uncertainty disentanglement. The benchmark reveals practically useful differences between methods, identifying approaches with meaningful alignment to oracle uncertainty targets while exposing sensitivity to datasets and modeling choices.
Benjamin Connor, Anna Jurek-Loughrey, Lu Bai +1cs.LG cs.AI
Interpreting clustering outcomes remains a fundamental challenge in data analysis, particularly in domains such as healthcare where meaningful patterns must be extracted from high-dimensional data. While numerous explainability techniques exist, they are primarily designed to assess feature importance or provide local instance-level explanations rather than to identify structured patterns present within clusters. This work presents a comparative evaluation of commonly used post-hoc analysis methods for pattern detection in clustering results. To enable controlled evaluation, we introduce a suite of synthetic datasets in which predefined patterns are systematically injected. Three widely used techniques are evaluated: a Random Forest surrogate model with permutation feature importance, LIME (Local Interpretable Model-agnostic Explanations), and principal component analysis. Results demonstrate that although each method can successfully recover relevant features, none consistently detects all injected pattern types. These findings high- light a critical gap between existing explainability tools and the requirements of pattern-level cluster interpretation, motivating the development of dedicated pattern detection methodologies.
Large language models (LLMs) have become the default tool for a remarkable range of tasks, yet they have had conspicuously little success at one of the most common machine learning workloads: predictive analytics over tabular data. This gap is the founding premise of the fast-growing field of tabular foundation models, but the question of why generic LLMs fail has remained open. We study a frontier LLM in its purest inference regime - a single generation pass over a prompt containing the full training and test data, with no tools, no agentic scaffolding, and no fine-tuning - and systematically evaluate five hypotheses for the failure: (a) an inability to handle noisy or non-linearly-separable data; (b) the linearised CSV format obscuring column structure; (c) the tokenisation of numeric values; (d) the number of test points classified per query; and (e) the dimensionality of the input. Controlled experiments falsify (a)-(d). Dimensionality, in contrast, is decisive: sweeping random linear projections of thirty-one benchmark datasets, the LLM is the only method among nine whose accuracy decreases as dimensionality grows, while every classical baseline stays flat or improves. A behavioural comparison against 252 configured classical models finds that in two dimensions the LLM predicts like a local, distance-based method (up to 91.6% grid agreement), but in higher dimensions no classical model - even when augmented with tuned, dimension-dependent noise - reproduces its predictions. We do not claim to have identified the internal mechanism; our results show, more modestly, that the LLM's capability dissolves with dimension in a way no noise-corrupted classical learner mimics - which explains why LLMs, so capable elsewhere, keep losing to fifty-year-old baselines on tables, while leaving the mechanism of the prediction as an open question.
Uplift modeling (conditional-average-treatment-effect estimation) drives personalized targeting, yet published uplift benchmarks frequently disagree on which estimator performs best; we show the disagreement is substantially about metrics, not models. UpliftBench evaluates 12 uplift estimators under an outer-test-isolated, multi-objective protocol across seven dataset families; its two findings are identified where a reference objective exists -- F1 on the standard continuous benchmark (IHDP), F2 in a within-sample case study on Jobs. On that benchmark, Qini shows no detectable alignment with effect accuracy -- across all 100 IHDP realizations its mean rank correlation with effect accuracy is +0.07, 95% CI [-0.03, +0.16] -- while AUUC is consistently more aligned (paired prefix-mean-AUUC-over-Qini gap +0.49 [+0.40, +0.59]; the shipped cumulative-gain AUUC aligns better still, +0.73). On Jobs, ranking metrics are structurally insufficient for a sign-threshold policy because they discard the score level; empirically, within the released split-rotation analysis direct policy-risk selection yields lower benchmark regret than random model selection while Qini, AUUC, and uplift-at-$k$ do not (14-15% regret). Calibrating the decision threshold removes 81% of the Qini-selection regret. Both findings are bounded, not universal: F1 is not detected on either validation family (the ACIC and Revenue-Synthetic gaps are both indistinguishable from zero), and F2 vanishes under a budgeted-value objective where rank suffices. UpliftBench releases versioned loaders, fixed protocols, result artifacts, and a reproducible living leaderboard; the public repository accompanies the paper.
Lennart Fertig, Lukas Kirchdorfer, Tobias Sesterhenncs.LG
Predictive process monitoring (PPM) leverages event logs to forecast the future of running process instances, for instance, predicting the next activity, the remaining time until case completion, or the time to the next event. While PPM research in recent years has been dominated by deep sequence models trained from scratch, such as Long Short-Term Memory (LSTM) models, foundation-model approaches---particularly large language models (LLMs)---are increasingly explored for PPM. At the same time, tabular foundation models with in-context learning capabilities offer a promising alternative but have not yet been systematically benchmarked for PPM. Thus, it remains unclear whether classical sequence-based models remain competitive in this evolving landscape. This paper compares the three modeling paradigms both conceptually and empirically through a controlled benchmark across multiple datasets and prediction tasks. The results show that sequence models consistently perform best for next activity prediction, whereas tabular foundation models are competitive on temporal tasks, with LLMs usually lagging behind despite higher cost.
Malena Loza, David Chushig-Muzo, Eva Milara +3cs.LG cs.AI
Tabular Foundation Models (TFMs) have emerged as novel approaches for tabular predictive tasks, demonstrating competitive predictive performance to ensemble tree-based models. Most TFMs are trained and evaluated on independent and identically distributed data, but this assumption changes in real-world scenarios due to distribution shifts, which compromise the robustness of models. Limited research has been conducted of TFMs under distribution shifts. We present an empirical evaluation of Out-Of-Distribution (OOD) performance of nine TFMs, spanning diverse pre-training strategies and architectures: TabPFNv2, TabPFNv2.5, TabPFNv2.6, TabPFNv3, TabICL, TabICLv2, Mitra, LimiX and TabFM. Three real-world datasets from the TableShift study were considered (HELOC, Voting, Childhood Lead), covering label, socioeconomic, and geographic shift types. Our results show that all evaluated TFMs degrade systematically under distribution shift regardless of pre-training strategy, with shift gaps ranging from 0.003 to 0.060 depending on shift type. The relationship between in-distribution and OOD predictive performance documented for classical tabular models extends into TFMs. We also identified a scalability gap, as high-performing models demand significant memory and computational resources beyond what standard deployment infrastructure can support. This study extends existing benchmarks for OOD in tabular data, providing evidence to support their adoption in high-stakes domains characterized by structural distribution shifts.
Data quality profiling -- computing missing-value rates, duplicate fractions, outlier densities, and functional-dependency violations -- is foundational for data-centric AI pipelines, yet exhaustive scans over millions of rows are prohibitively slow for near-real-time monitoring. Progressive sampling is the standard alternative; the open question is which strategy best preserves profile fidelity at scale. We benchmark nine sampling strategies -- blind (random uniform, geometric, Yamane, cluster) and proxy-guided (Metropolis-Hastings, DAG, stratified by column type or quality score, importance-weighted) -- on three real-world datasets (NYC 311, NYPD arrests, UCI Adult; up to 500K rows), an IoT sensor stream (2.3M rows), two ultra-large real datasets including Ultra-Marathon Running (up to 7.4M rows), and synthetic data scaled to 5x10^6 rows. Contrary to the assumption sharpens estimates, blind representative samplers dominate uniformly. At a 5% budget, random uniform achieves 0.49% mean relative error on NYC 311; DAG-guided MCMC yields 19.5% (approx. 40x worse), and across all real datasets DAG is 11-49x worse (Wilcoxon W=0, p=0.002, n=9 pairs). Cluster sampling matches random uniform (MRE 0.110 vs. 0.111); proxy-guided methods share DAG's failure mode (MRE 0.20-0.35). At scale, random uniform is near-linear (O(N^{0.964})) while DAG is super-linear (O(N^{1.272})), running 28--47x slower on ultra-large data with 6x worse accuracy. The root cause is an IQR proxy mismatch: proxy-guided samplers over-pursue numeric outliers, while quality defects concentrate in categorical columns invisible to the proxy. The actionable finding: representativeness, not domain knowledge, determines sampler quality -- schema-free random uniform or cluster sampling suffices for production-grade quality profiling at scale.
Counterfactual explanations are a prominent approach in explainable artificial intelligence (xAI), providing actionable guidance on what input changes would alter a model's prediction to a desired outcome. While early methods primarily focused on minimal feature changes, recent work incorporates additional properties such as sparsity, actionability and plausibility. Despite this progress, fair and systematic evaluation remains challenging. Existing studies often rely on different data splits, predictive models, and evaluation metrics, which limits objective comparison across methods. To fill this gap, we introduce CEL (Counterfactual Explanations Library), a unified library and benchmark for counterfactual explanations designed to support consistent implementation and evaluation. CEL includes 18 datasets of varying size and complexity and provides implementations or reimplementations of 14 widely used counterfactual methods. Using this standardized setup, we conduct a comprehensive quantitative comparison across a variety of methods on datasets that differ in size, number, and types of attributes. The evaluation protocol incorporates multiple complementary metrics capturing validity, coverage, sparsity, proximity, and distributional plausibility, including density- and outlier-based measures to assess the realism of generated counterfactuals. To the best of our knowledge, this is the first comprehensive benchmark that systematically evaluates recent counterfactual explanation methods within a unified and reproducible framework. While prior libraries and benchmarking efforts exist in the literature, many are outdated, limited in scope, or lack consistent evaluation protocols. The proposed benchmark aims to improve reproducibility, enable fair comparison, and establish a workbench for the development of future counterfactual explanation methods.
Prior classical-ML learning-curve work fits power laws to tree, linear, and kernel models on tabular data, but at small scale: typically one curve, one team, a handful of cells. We present a distributed classroom-scale replication: 127 graduate students each ran a fixed protocol on 3 assigned datasets, drawn from 18 tabular classification and regression datasets and 6 model families (Boosting, Random Forest, SVM, Linear/Logistic, Ridge, Lasso), yielding 11,536 training runs and 1,648 fitted power-law curves of the form error(N) = a N^(-b) + c. Three findings. (1) Power laws fit: R^2 > 0.8 on 77.7% of cells, with tree ensembles dominating at full data (Boosting 50% of datasets, RandomForest 33%; linear models underperform on classification). (2) Approximate shared exponents within a model family: for 5 of 6 families, a single family-level exponent predicts each family's cross-dataset curves nearly as well as per-dataset exponents (R^2 gap < 0.011), though AIC favors the unconstrained fit and curve collapse is partial (32-58% of points within +/-0.5 dex). We frame this as approximate predictive compressibility, not dataset-independent universality; Lasso fails outright (negative control) and Ridge is fragile under leave-one-dataset-out. (3) Replicator-implementation variance: with random_state=42 fixed, independent re-implementations of the same protocol still differ by mean CV(b) = 0.144 on the fitted exponent -- not seed variance, but the spread induced by unconstrained parts of the protocol (preprocessing, encoding, missing-value handling). We release the aggregated curves, per-cell fits, and a practical data-requirement table for N* to reach target error 0.15.
Non--negative matrix factorization (NMF) has become an established dimensionality reduction technique for extracting latent structures from non--negative data and has found widespread applications in fields such as bioinformatics, text mining, image analysis, and recommender systems. As the popularity of NMF has increased, numerous \textit{R} packages implementing different optimization strategies and computational frameworks have been developed. Despite their widespread availability, comprehensive evaluations of these implementations under real--world data conditions remain limited. Consequently, researchers often lack objective guidance when selecting an appropriate package for practical applications. This study introduces a new \textit{R} package for NMF and offers asystematic performance comparison with two widely available \textit{R} packages for NMF analysis. Rather than relying on simulated datasets, the evaluation is conducted using real--world data to better reflect the complexity, heterogeneity, and noise characteristics encountered in practical analytical settings. The packages are assessed using a consistent experimental framework, with emphasis on computational efficiency, convergence behavior, reconstruction accuracy, memory utilization, and the stability of the resulting matrix factorization.
Improved Kernel Partial Least Squares (IKPLS) algorithms 1 and 2 are among the fastest PLS calibration algorithms. This article focuses on two shared steps, the computation of the $\mathbf{X}$ rotations, $\mathbf{R}$, and the $\mathbf{Y}$ loadings, $\mathbf{Q}$, and accelerates both. For $\mathbf{R}$, term-by-term accumulation is replaced by a direct evaluation strategy that requires the same number of multiplications but parallelizes better on modern hardware. For $\mathbf{Q}$, I identify - to the best of my knowledge, for the first time - equivalences showing that each $\mathbf{Y}$ loading is obtainable, up to explicitly derived constants, from quantities already computed earlier in the same iteration, and I exploit them in IKPLS to reduce the cost of each loading from $Θ\left(KM\right)$ to $Θ\left(M\right)$ operations whenever $M = 1$ or $2 \leq M < K$, with $K$ predictor variables (number of columns in $\mathbf{X}$) and $M$ response variables (number of columns in $\mathbf{Y}$). Both improvements provably yield exactly the same $\mathbf{W}$, $\mathbf{P}$, $\mathbf{Q}$, $\mathbf{R}$, and $\mathbf{T}$ as the original algorithms. Benchmarks with NumPy (CPU) and JAX (GPU) show speedups of up to two orders of magnitude for the isolated steps and of approximately $2\times$ (CPU) and $6\times$ (GPU) for entire fits. Both improvements are implemented in the free, open-source Python package \texttt{ikpls}.
Kiwan Kwon, Kangmin Kim, Hojin Lee +5cs.LG stat.ML
Synthetic sequential tabular data are increasingly used for privacy-preserving data sharing and research, yet conventional tabular metrics often overlook temporal structure. Existing single-table and relational evaluation protocols largely collapse records into static distributions, leaving key temporal properties insufficiently evaluated. We introduce Seq2Synth, a unified benchmark for assessing these properties. Its taxonomy characterizes temporal and schema properties to determine applicable evaluations, covering timestamp, cross-sectional, longitudinal, and structural fidelity, alongside trajectory-aware utility and privacy. Across seven core datasets from a 13-dataset benchmark and eight generators, models with near-perfect static fidelity still violate basic temporal constraints, producing duplicate timestamps, irregular intervals, and incomplete observation grids. Moreover, static and temporal-aware rankings diverge substantially, showing that temporal fidelity must be evaluated directly rather than inferred from static or relational scores. Project page and online appendices are available at: https://seq2synth.github.io/.
Matthew Steven P. Toledo, Justine Raphael H. Jacinto, Vivekjeet Singh Chambal +3cs.LG cs.AI
This study presents an empirical benchmarking comparison between Kolmogorov-Arnold Networks (KANs) and Multi-Layer Perceptrons (MLPs) on structured tabular classification tasks. Motivated by the growing interest in KANs as an alternative function-approximating architecture, we evaluate their out-of-the-box performance on twelve publicly available datasets spanning binary, multiclass, multilabel, and ordinal problems. Both models were trained under standardized preprocessing, architecture, and fixed hyperparameter settings, with performance assessed using test accuracy and F1-Score, paired hypothesis testing, and effect size analysis. Results show that KANs statistically outperform MLPs in binary and multiclass domains and achieve a significant aggregate advantage across all datasets. However, the observed medium effect size (d = -0.46) raises an important cost-benefit consideration: while KANs offer superior generalization through adaptive spline-based mappings, this advantage comes with substantially higher parameter and computational complexity relative to the MLP baseline. These findings suggest KANs are the preferred choice for high-precision applications, while MLPs remain a robust and efficient option for resource-constrained environments. Future work should extend this analysis to additional data modalities to further refine these architectural selection criteria.
L. A. Zhukov, E. V. Shaburova, D. V. Antonetscs.LG
Bayesian optimization is increasingly used to guide data-efficient experimentation in chemistry, materials science, and related laboratory settings, but its practical performance depends strongly on how well surrogate-model assumptions match the geometry and noise structure of the underlying objective. We introduce tidyHEBO, a robust Bayesian optimization model inspired by heteroskedastic evolutionary Bayesian optimization (HEBO) for single-objective, sequential optimization. tidyHEBO reconstructs the HEBO design philosophy in BoTorch and revises surrogate training, output-warping selection, acquisition function evaluation, and Pareto-front search. We benchmarked tidyHEBO on synthetic functions, Olympus emulators, fully experimental reaction-optimization datasets, needle-in-a-haystack (NIAH) materials problems, and Bayesmark hyperparameter optimization tasks. On these tasks tidyHEBO achieved competitive to superior performance and improvement in robustness across repeated optimization runs. We therefore propose tidyHEBO as a practical tool for sequential experimentations and a strong general-purpose benchmark for future Bayesian optimization research.
We introduce a new context-enriched, multimodal time series forecasting benchmark, TimesX. TimesX contains a wide selection of high-quality real-world time series with diverse domains and textual contexts obtained from an automated data generation pipeline, which helps address three main issues of existing multimodal forecasting benchmarks: (1) poor generalization due to the small scale and synthetic nature of benchmark data, (2) very limited types of textual contexts in the benchmarks, and (3) an inability to mitigate data leakage in evaluation. We conduct a thorough empirical study of zero-shot multimodal forecasting approaches on TimesX. Our results suggest that many approaches that perform well on existing benchmarks may fail on TimesX. In contrast, simple ensemble methods that leverage rich textual context accompanying time-series can outperform strong baselines on TimesX.