Stochastic gradient Markov chain Monte Carlo (SGMCMC) methods enable scalable Bayesian inference, but their performance depends strongly on hyperparameters such as the step size, mini-batch size, and number of leapfrog steps. Since most SGMCMC algorithms lack a Metropolis-Hastings acceptance rate, standard acceptance-based tuning methods are not directly applicable. We propose HyperMC, a multi-fidelity tuning framework that combines Hyperband-style resource allocation with kernel Stein discrepancy (KSD) evaluation. By running multiple successive-halving brackets, HyperMC balances broad exploration of a continuous hyperparameter space with increasingly accurate evaluation of promising configurations under a fixed computational budget. We further introduce Robust HyperMC, which uses global grid initialization followed by elite-guided local refinement to reduce sensitivity to random candidate generation and noisy finite-budget evaluations. Under suitable approximation and concentration conditions for the estimated KSD, we establish that the successive-halving component selects a near-optimal configuration among the sampled candidates with high probability and derive a sufficient computational budget for successful selection. Experiments on logistic regression, probabilistic matrix factorization, and Bayesian neural networks show that HyperMC improves posterior approximation or predictive calibration relative to MAMBA, grid search, and heuristic baselines, while Robust HyperMC yields more stable and reproducible tuning results.
Charles O'Neill, Mudith Jayasekara, Harry Partridgecs.LG cs.CL
Every supervised fine-tuning run forces the same chain of decisions, such as learning rate, batch size, LoRA or full fine-tuning, how many epochs, which optimiser, and what data to feed the model. Each of these is typically rediscovered from scratch for every new model and dataset. Here we measure them under one instrument: a sweep that varies one lever at a time, and spans dense and mixture-of-experts models in two families (Qwen3 and Llama), on four real-world customer SFT datasets, for both LoRA and full fine-tuning. These datasets give a controlled testbed: each task carries an evaluation built with the customer, and its training data is produced by iterative supervised fine-tuning that refines model outputs until they pass that evaluation, so the supervised target is internally consistent and the task judge we report against is the criterion the data was built to satisfy. We ask how the optimal learning rate and batch size move with model scale, family, and data, and whether one selection rule transfers across them; what LoRA trades against full fine-tuning, and how its rank and alpha set what the adapter can learn; whether validation loss (or other metrics, such as loss landscape flatness) faithfully ranks downstream quality; whether post-training gains scale with model size and data volume, on a model ladder extended through mixtures-of-experts to 235B parameters; how many epochs to train before general instruction-following erodes; and whether a geometry-aware optimiser improves on AdamW. Each recommendation is paired with a measure of its uncertainty.
WEASEL 2.0 is a dictionary-based time series classifier that combines dilated sliding windows with a randomised hyperparameter ensemble and a fixed-size dense feature representation. Two of its hyperparameter choices, the maximum ensemble size and the maximum window size, are specified by simple thresholding rules whose chosen thresholds are not empirically justified in the original paper. In this work we reproduce WEASEL 2.0 on 114 UCR datasets, achieving a mean accuracy of 0.865 and median of 0.928, closely matching the published values (Wilcoxon signed-rank, p = 0.655). We then test the sensitivity of four design choices: the downstream classifier, the absence of feature weighting, the maximum window-size rule, and the maximum ensemble-size rule. The first three are robust to perturbation. The fourth is over-provisioned for long-series datasets, motivating an adaptive rule that sets the maximum ensemble size from series length and number of classes. Evaluated on fixed-length datasets, the adaptive rule reduces peak fit memory by a median of 37 MB (mean 395 MB) and fit time by a median of 0.4 s (mean 4 s), with a median accuracy change of 0% (mean -0.11%). Memory and time savings concentrate on long-series datasets where the original rule allocates the largest ensemble size.
Data-driven algorithm design frames hyperparameter tuning as a statistical learning problem, but establishing generalization guarantees remains challenging due to the implicit, non-smooth dependence of model performance on hyperparameters. Existing multi-dimensional bounds under piecewise-polynomial assumptions remain theoretically loose and lack comprehensive lower bounds. We resolve this by establishing tight pseudo-dimension bounds for multi-dimensional data-driven tuning. First, we refine the learning-theoretic upper bound using real algebraic geometry; by analyzing invariant connected sign cells during block elimination rather than isolated sign vectors, we avoid topological over-counting to derive strictly sharper sample complexities. Second, we present a multi-regime lower-bound framework that disentangles combinatorial and algebraic capacities. By constructing shattered problem instances across distinct regimes, we prove our upper bounds are tightly saturated. Finally, we extend our topological framework to accommodate general bi-level validation-loss tuning and broader semi-algebraic applications.
Nicholas Lourie, Kyunghyun Cho, Karen Ullrich +1cs.LG
Scaling laws promised cost-effective experiments; six years later, they have yet to fully deliver. Instead, researchers have found them unreliable at small scales (starting at 4M parameters) and concluded that sizable models cannot be avoided. We show this is not the case: the confounding factor is hyperparameters. Small models are highly sensitive, but hyperparameter sensitivity fades with scale. This small-scale sensitivity makes scaling laws easy to miss because they only emerge on the fully tuned frontier, and reaching that frontier requires an extensive search far beyond what most ever run. By ablating the basic scaling law recipe, we show well-tuned hyperparameters matter more than any other ingredient. Further, we reveal why those hyperparameters become easier to find: as scale increases, the hyperparameter loss surface becomes lower dimensional. Nevertheless while scaling laws exist in small models, extrapolation hits statistical limitations. A holistic approach is required. Synthesizing our insights with the recent literature, we develop a new methodology for model-centric research and demonstrate it on a question that once took the field years to settle: where to place normalization layers in the transformer architecture. From small-scale experiments, we recover the large scale result: pre-normalization works better as models grow in size. With the right tools and a better understanding, small-scale experiments can deliver on scaling laws' long-awaited promise.
Nayan D'Souza, Christopher J. Agostinoquant-ph cs.LG
Training variational quantum models requires choosing between parameter-shift gradients, which are exact but cost $O(P)$ forward evaluations, and simultaneous perturbation stochastic approximation (SPSA), which uses only two samples but produces high-variance estimates that can degrade optimisation on small supervised tasks. Whether the cheap gradient is usable depends on the variance that results from different choices of the SPSA perturbation scale, learning rate, and gain-decay schedule. We varied those quantities across a broad grid on a 6-qubit, 60-parameter QNLI classifier and compared the best configurations to parameter-shift AdamW and BuresQNG. AdamW-style SPSA with $c_0=0.01$, $η=0.10$, $γ=0.10$ reached $55\% \pm 11\%$ test accuracy, improving over the default configuration ($49\% \pm 6\%$) but remaining 16-19 percentage points below the parameter-shift baselines because the two-sample SPSA gradient estimate has too much variance for reliable optimisation of 60 parameters in 40 epochs. Classical-gain SPSA and Bures-preconditioned SPSA performed worse, at $51\%$ and $46\%$ respectively. Bures-preconditioning a noisy two-sample SPSA gradient amplifies perturbation noise.
Au Kwok Chun, Abhigyan Acherjee, Amrutha Rao +4cs.AI cs.LG
A slew of recent works develop agents for solving research problems end-to-end, a paradigm increasingly referred to as autoresearch. Such agents have inspired large industry investment, motivated by their potential to automate time-consuming human labor and customize machine learning solutions for specialized applications. In this paper, we study the modeling pipeline at the core of these autoresearch systems and identify common failure modes when they are applied to tabular datasets: (1) they waste compute resolving the same bugs over and over again; (2) they often fail to tune hyperparameters even when they have a large remaining compute budget; (3) the tree-search algorithms that power them do not explore; and (4) they perform data analysis, mimicking the humans whose data they are trained on, but do not use that analysis to make downstream decisions. We explore targeted interventions and find that a global debug consultant that shares discovered runtime constraints across all branches of the search tree, prompt- and control-level enhancements, and refined tree-search algorithms successfully recover wasted compute. Our results show that large gains in autoresearch agent performance are achievable through agentic design alone, holding the underlying language model fixed.
Bayesian Optimization (BO) generally begins with an initialization phase: a batch of $n_0$ uninformed evaluations. The choice of $n_0$ remains largely heuristic, and we empirically observe that the total cost (random initial points plus BO iterations needed to find the global optimum) is U-shaped in $n_0$, i.e., a practitioner wastes resources by selecting either too low or too high a value of $n_0$. We find this tradeoff persists across MLE, Bayesian MCMC, and exact GP hyperparameters, as well as across acquisition functions. Toward the latter, Thompson Sampling appears an exception, with both total cost and simple regret essentially $n_0$-agnostic, though higher in our experiments. We attribute this U-shape to the known boundary issue of variance-driven BO: BO burns early budget on corners of the hypercube before turning inward. We demonstrate this effect using a 3D BO trajectory where the exact hyperparameters are known. We conclude with practical recommendations: use multi-step lookahead BO where possible; otherwise use Thompson Sampling when $n_0$ cannot be tuned, and a generously large $n_0$ when it can.
Background: Growing individual case safety report (ICSR) volumes have intensified demand for scalable automated causality assessment. Large Language Models (LLMs) show promise, yet performance on clinically demanding tasks remains suboptimal and inference-time hyperparameter optimization has not been investigated. Objective: To develop a Gaussian Process (GP)-compatible optimization objective and investigate whether temperature optimization improves LLM-expert agreement on Naranjo causality assessment of FAERS ICSRs. Methods: Expert causality assessments were performed on 723 stratified FAERS cases. OpenAI's GPT-5.2 was evaluated using chain-of-thought (CoT) prompting. Four composite metrics were developed: Weighted Cosine Similarity (WCS), Information-Weighted Agreement Score (IWAS), Entropy-Weighted Agreement and Cosine Similarity Score (EWACS), and Consensus-Weighted Cosine Similarity (CWCS) and Bayesian optimization using a GP surrogate with Probability of Improvement (PoI) acquisition was applied across temperature [0, 2]. Results: GPT-5.2 outperformed prior biomedical LLMs at baseline (T = 0), achieving 74.1% agreement on question 5 and 65.4% on question 10 of Naranjo algorithm. Entropy analysis identified these as the sole informative optimization targets. Temperature showed no systematic population-level effect (\b{eta} = 0.002, p = 0.959). EWACS-guided Bayesian optimization improved causality classification agreement from 45.0% to 72.0% (+27 pp), with the largest gain in Doubtful cases (+42.9 pp). Conclusion: EWACS was identified as the optimal GP-compatible metric. The absence of a universal temperature optimum indicates LLM performance is driven primarily by ICSR content, yet case-specific temperature selection produced meaningful improvements, supporting temperature optimization for LLM-assisted pharmacovigilance.
Background. Labeled data for security classification is scarce. Semi-supervised learning (SSL) propagates labels from a small labeled pool to larger unlabeled pools. Yet security applications often use SSL as a black box: default parameters, a fixed classifier, and no handling of pseudo-label-induced class imbalance. Aims. Recent work reports sizeable gains from optimizing SSL pipelines via joint search, AutoML, or per-component tuning. These gains are hard to attribute: they may reflect useful SSL-classifier interactions, or mostly from simply tuning the downstream classifier. We disentangle these effects for binary tabular security data with classical SSL and tree-based classifiers. Method. We build SemiScope as an analysis instrument, not a deployment recommendation. It uses Bayesian Optimization to jointly tune SSL settings, confidence filtering, oversampling, and the classifier. The key control, Tuned-Clf, fixes SSL to defaults but gets the same 100-trial classifier budget and validation-set threshold tuning as SemiScope. At 10% labels, we compare them with paired TOST using a +/-1.0 g-measure smallest effect of interest. Results. SemiScope beats every default SSL baseline on all five datasets, improving over the strongest by 0.7-12.7 points. Under the equal-budget control, Tuned-Clf is statistically equivalent to the full pipeline on 4 of 5 datasets; Phishing is inconclusive. Classifier HPO alone recovers a median 86% of SemiScope's gain over Default Self-Training (ST) + Random Forest (RF). Conclusions. The reusable contribution is the decomposition protocol. A simpler recipe suffices: use Self-Training, tune the classifier with Bayesian Optimization, and tune the decision threshold on validation data. It reaches within 1 g-measure of Supervised RF at 20-30% labels on four datasets and 40% on Drebin, at the same or lower label rate than Default ST + RF on every dataset.
Andrey A. Dukhovny, Andrey M. Langecs.LG cs.AI math.PR stat.ML
The number of trees is a central computational parameter in Random Forests: increasing it reduces finite-ensemble variability but increases training and prediction cost. Plateau-based tuning adapts this parameter through local comparisons of out-of-bag scores at a geometric triplet of tree counts. After the remaining hyperparameters have stabilized, however, the central triplet point need not converge to a deterministic value; instead, it fluctuates around a stationary regime. This paper develops a stationary-distribution theory for this process. The central ensemble size $B_t$ is modeled as a birth-death Markov chain on a geometric grid, and its stationary distribution is derived through local balance. Under a leading centered folded-normal approximation, equilibrium equations are obtained for the original update rule and a symmetric modified variant, implying that the stationary center $B_*=O(\varepsilon^{-2})$ as $\varepsilon\downarrow 0$. The stationary spread is also characterized. A local Gaussian approximation and a Fokker-Planck interpretation give grid-level variance constants. After conversion to the ensemble-size scale, $σ_{B,*}=O(\varepsilon^{-2})$, while the variance is $O(\varepsilon^{-4})$. The leading relative spread is independent of $\varepsilon$ and controlled by the scale factor and update rule. These results interpret plateau-based Random Forest tuning as a stochastic process rather than a deterministic stopping rule.
Hyperparameter selection is a critical step in the deployment of modern artificial intelligence systems, given the need to tune degrees of freedom such as inference-time parameters, implementation-level settings, and thresholds driving decision rules. Despite its practical importance, hyperparameter selection is typically performed using best-effort empirical methods such as grid search or Bayesian optimization, which provide no formal statistical guarantees on reliability or safety. This monograph presents a unified statistical framework for reliable hyperparameter selection, centered on the learn-then-test (LTT) paradigm, which formulates the problem as multiple hypothesis testing over a candidate set of hyperparameters. The framework enables the selection of hyperparameters that provably satisfy application-specific reliability requirements -- such as bounds on average risk, quantile risk, or information-theoretic constraints -- with explicit, finite-sample control of error probabilities. The supporting statistical machinery, namely p-values, e-values, and concentration inequalities, is developed from first principles in a dedicated appendix.
Yong Yi Bay, Kathleen A. Yearickcs.LG cs.AI math.NA stat.ML
Hyperparameter tuning almost always means search: fit the model at every value on a grid, score each by cross-validation, and keep the winner. For spline regression that search is unnecessary. The optimal resolution can be solved for in closed form, to the accuracy an exhaustive search reaches, at a fraction of the compute. Three ingredients make this possible: classical approximation theory pins the squared bias to a known power of the resolution G, exactly the Kolmogorov n-width of the smoothness class; the basis dimension is an explicit polynomial in G; and leave-one-out error follows from a single fit via the PRESS identity. Balancing the two known curves gives the minimizer analytically. We extend this calculus to many coordinates by replacing ambient input dimension with interaction order, the number of active low-order components in an ANOVA decomposition, yielding a scaling law in which the optimal resolution and error are power functions of the effective density (sample size per active component), with input dimension absent from the exponent. The law becomes an algorithm. KORE (Kolmogorov-optimal Order-aware Resolution Estimation) fits two pilot resolutions, solves a leverage-calibrated 2x2 system for the bias and noise scales, and evaluates the closed-form plug-in resolution with a tiny leave-one-out certificate: about a dozen fits instead of a full grid sweep, with a consistency guarantee as the sample grows. Across additive and sparse pairwise targets up to 80 input dimensions, KORE matches exhaustive 3-fold cross-validation and the full classical ladder (GCV, Mallows' Cp, AIC, BIC) while fitting roughly 8x fewer models; on 36 real tabular datasets it ranks first among 21 methods in accuracy per unit of compute, ahead of tuned boosters and kernel machines. When complexity lives in low interaction order, solving for the resolution beats searching for it.
Configuring the hyperparameters of Mixed-integer programming (MIP) solvers is a high-dimensional, instance-dependent optimization problem where suboptimal settings can degrade solving time by orders of magnitude. Default configurations are often suboptimal, while traditional tuning methods either suffer from the ``cold-start'' problem and inefficient search or heavily rely on expert experience. This paper introduces \textbf{GRIMIP} (\textbf{\underline{G}}eneral \textbf{\underline{R}}easoning for \textbf{\underline{I}}nstance-specific \textbf{\underline{MIP}} configuration), a novel hybrid intelligence framework that synergistically integrates the semantic reasoning capabilities of Large Language Models (LLMs) with the sample-efficient search of Bayesian Optimization (BO). GRIMIP enables the LLM to function as a complete probabilistic surrogate within the BO loop, significantly improving performance and reducing sampling and evaluation costs. On seven benchmarks including MIPLIB, GRIMIP achieves over 40\% reduction in Primal-Dual Integral on hard instances, outperforming SMAC and other LLM-assisted BO methods. By granting LLMs sufficient autonomy, GRIMIP combines the expert-level reasoning of LLMs with the efficient search of BO, achieving state-of-the-art performance.
Dictionary learning has long been studied from both optimization and probabilistic perspectives. While formulations with element-wise sparsity regularization (e.g., L1-based sparse coding) admit well-established probabilistic interpretations, many structured variants that impose global constraints lack a clear and tractable generative view. In this paper, we revisit a class of practically effective yet theoretically under-explored dictionary learning methods that impose a simple global regularization on the number of activated dictionary atoms, which we term parsimoniously activated dictionary learning (PADL). We show that PADL admits an equivalent formulation as maximum a posteriori estimation under a structured generative model, with auxiliary latent variables that govern global activation patterns. This formulation allows us to derive generalization guarantees that are difficult to obtain under the original formulation. More importantly, it yields an analytical characterization of the tradeoff between sparsity, storage cost, and reconstruction accuracy, enabling data-driven estimation of optimal hyperparameters. Based on this connection, we develop an efficient and interpretable PADL algorithm that eliminates manual hyperparameter tuning, achieving improved reconstruction performance under comparable sparsity levels on visual benchmarks. We further demonstrate its practical utility in accelerating inference for vision-language models.
Recent research has developed practical, parallelizable first-order methods for large scale linear programming, but performance is highly dependent on hyperparameter selection. We derive generalization guarantees for hyperparameter tuning within (cu)PDLP, a state-of-the-art first-order LP solver designed for modern hardware. First, we pin down the behavior of PDHG, the primal-dual hybrid gradient algorithm that underlies PDLP, as a function of its step size and primal weight, leading to linear sample complexity guarantees for learning those parameters. We then conduct a structural analysis of PDLP, which augments PDHG with several specialized techniques like preconditioning, adaptive step sizes, averaging, adaptive restarts, and smoothed primal weight updates. Our analysis captures the behavior of the solution trajectory as a function of the hyperparameters and leverages recent advances in data-driven algorithm design to obtain polynomial sample complexity guarantees for learning those hyperparameters. Finally, we conduct proof-of-concept experiments that demonstrate the need for data-driven PDLP parameter tuning. Our results showcase the versatility of the data-driven algorithm design toolkit for principled hyperparameter tuning within solver-grade implementations of complex modern optimization algorithms.
Konstantin Kaulen, Hadar Shavit, Holger H. Hooscs.LG cs.AI cs.CV
Deep neural networks achieve strong performance on many supervised learning tasks but remain vulnerable to adversarial perturbations. Neural network verification provides mathematically rigorous robustness guarantees, yet at substantial computational cost. To mitigate this, certified training techniques optimise for verifiable robustness during training, typically inducing a trade-off between natural and certified accuracy controlled by method-specific hyperparameters. Because these metrics are inherently conflicting, the common practice of reporting a single configuration is problematic: it can mislead conclusions about overall performance and prevents unbiased assessments of the state of the art. We address this by evaluating certified training methods via Pareto front comparisons over the natural--certified accuracy trade-off. To enable fair, method-agnostic comparisons, we perform efficient automated multi-objective hyperparameter optimisation to identify a set of Pareto-optimal configurations for each method. This approach often uncovers substantial undertuning in previously reported configurations, yielding superior performance and establishing a new state of the art. Leveraging these fronts, we present the first comprehensive multi-objective comparison of certified training approaches, showing that prior advancements are less pronounced than assumed and revealing previously unreported performance complementarities.
Yash Madhwal, Arseny Bolotnikov, Mark Prikhno +5cs.DC cs.AI
Hyperledger Fabric performance depends on many interacting configuration parameters, making manual tuning difficult. We study automated throughput tuning by treating benchmarking as a noisy black-box optimization problem and applying Bayesian optimization (BO) with dimensionality reduction (DR). We implement an end-to-end Caliper-in-the-loop pipeline that deploys candidate configurations, benchmarks them, and updates the optimizer from observed throughput. The search space, derived from Fabric configuration files, has 317 dimensions. In a cloud testbed, we evaluate 16 BO+DR variants and a random-search baseline. The best method, DYCORS-PCA, achieves a 12% TPS improvement relative to the first evaluated configuration, while MPI-REMBO achieves 9%. These results suggest that BO with DR is a practical approach for high-dimensional Hyperledger Fabric tuning, while also highlighting the role of measurement noise in interpreting gains.