Hyperparameter

Despite the rapid progress of LLM-based agents for planning, code generation, and debugging, their practical value for tabular machine learning remains underexplored. In this paper, we investigate a concrete use case: whether state-of-the-art agentic AI systems can design extended HPO search spaces for established tabular models that outperform the standard search spaces provided by the model authors. Specifically, we represent each tabular model as a modular pipeline covering preprocessing, embeddings, architecture, training, and inference. We then task the agent to propose candidate code implementations for each module and use a classical HPO algorithm to jointly optimize over these candidates and the model's default hyperparameters. Compared with the base HPO spaces, the expanded search spaces improve the performance of nearly every model family across a suite of 45 datasets, with average relative gains of 0.6%, rising to 2.0% on small-to-medium regression datasets. Notably, these gains come at no extra tuning cost: the enlarged spaces outperform the base under the same tuning and ensembling budgets. The gains transfer to the recent TabArena benchmark, where the agentic spaces improve the official Elo scores of four of the five model families and the two strongest agentic ensembles surpass the best AutoGluon ensemble of conventional models. Overall, our study suggests that LLM agents can provide practical value for tabular ML by expanding the design space.

Multi-object tracking (MOT) is dominated by the tracking-by-detection paradigm, whose methods typically rely on a small set of hyperparameters that are conventionally chosen by hand. Tuning them requires repeated expert-guided experimentation, while the procedures used to select reported values are often not systematically evaluated or fully documented. Hyperparameter optimization (HPO) automates this process, yet it remains rarely used in MOT, and existing studies applying HPO to MOT predate modern deep-detector-based trackers and HOTA evaluation. We systematically apply HPO across two datasets and four tracking-by-detection methods. We also propose Multi-Fidelity Greedy Coordinate Search (MFGCS), which optimizes one hyperparameter at a time by first evaluating candidate values on a small subset of scenes and re-evaluating only promising candidates on the full dataset. Across all eight tracker-dataset combinations, the Tree-structured Parzen Estimator (TPE) and MFGCS outperform both our hand-tuned configurations and the corresponding published results, with improvements of up to 4.38 and 16.05 HOTA points, respectively. MFGCS also reaches a predefined HOTA target faster than TPE in seven of the eight combinations. Within each tracker-dataset pair, all optimizers share the same search space and evaluation pipeline, isolating the effect of the search strategy. We release the code and tuned configurations to enable future work to compare against systematically optimized rather than default or manually tuned baselines.

Real-world datasets often exhibit evolving distributions, known as concept drift. Ignoring drift degrades predictive performance, while reliance on fixed hyperparameters further limits model adaptability under changing conditions. Adaptive learning addresses this challenge by continuously updating models online, allowing them to incrementally adjust and remain effective as data distributions evolve. This paper presents the Stream Cruise Control Method (SCCM), a comprehensive framework for drift detection and adaptation in online regression. SCCM enables automated adaptation through early-response, pre-update drift detection, drift magnitude quantification, KPI-window-based thresholding for local false-alarm mitigation, dynamic hyperparameter tuning, and model recalibration. SCCM also adopts an in-memory design for real-time adaptability, unlike purely reactive methods that typically activate adaptation only after performance degradation is observed. By using dynamic thresholding and remaining agnostic to data distributions, SCCM supports KPI-based monitoring across varying data streams, including high-dimensional and large-scale settings. SCCM is integrated with four online regression models and evaluated on 18 synthetic datasets covering abrupt, incremental, and alternating gradual drift, together with eight real-world datasets. The evaluation uses both R2 and MSE and compares against eight detector--adaptation baselines. Results show improved predictive performance and effective drift handling across the evaluated online regression settings.

Robust speech-to-text translation systems should perform reliably across diverse acoustic conditions, yet practical pipelines lack controllable tools for systematic environment exploration. Large speech models remain sensitive to unseen acoustic conditions, as training data rarely cover the full range of real environments.We present NOPEHYPE, a structured training workflow that combines a controllable environment simulator, coverage-optimal environment reduction on Power Spectral Density (PSD) templates, and a small, interpretable hyperparameter search over simulator knobs. We show that simulator-generated noise achieves performance comparable to balanced realnoise training across Whisper and SeamlessM4T models, provide principled environment prototype sets, and identify practical default simulator configurations from a structured 27-run hyperparameter sweep.

Mixture-of-Experts (MoE) models expand model capacity without a proportional increase in training compute, but increasing sparsity makes reliable hyperparameter transfer challenging. In this work, we show that conventional hyperparameter scaling laws are insufficient for ultra-sparse MoEs: the optimal learning rate and batch size vary with activation ratio, and these shifts cannot be explained by either total or activated parameter count alone. To characterize this dependence, we conduct 1,800 pre-training runs spanning six activated-parameter scales and models with up to 6B total non-embedding parameters, processing approximately 20 trillion tokens at a cost of 200,000 equivalent H800 GPU-hours. Our results reconcile conflicting findings in prior work by revealing two scaling regimes. At fixed sparsity, the optimal batch size follows a power-law relationship with training tokens $D$, whereas the optimal learning rate scales with training compute $C$ and remains robust to the allocation between model size and data. Across sparsity levels, the activation ratio $A$ enters both relationships as an additional multiplicative power-law factor. These observations lead to unified hyperparameter scaling laws that transfer across MoE sparsity levels. Large-scale evaluation shows that the scaling form outperforms alternative functional forms. On a held-out ultra-sparse MoE with 12B total parameters and only 1/64 of its experts activated, the predicted hyperparameters remain close to the observed optima, supporting joint extrapolation across model scale and sparsity. Further experiments demonstrate transfer across expert granularities and isolate the effect of activation ratio from that of total expert count.

We address the challenge of scalable uncertainty quantification in large-scale scientific applications, where complex state-of-the-art machine learning methods are often computationally infeasible. Our primary contribution is a simple yet effective empirical Bayes method for automatically tuning the hyperparameters of a flexible, heteroscedastic Spectral-normalized Neural Gaussian Process. This approach retains the expressiveness and uncertainty-awareness of semi-Bayesian neural models while significantly reducing the computational burden by integrating hyperparameter learning directly into the training loop. We demonstrate the practical impact of our method on the task of estimating the dynamic aperture in circular particle accelerators, a fundamental problem in high-energy physics colliders and storage rings, using simulation data from the case of the Large Hadron Collider at CERN. Traditional approaches to DA estimation require extensive particle-tracking simulations, which are prohibitively time-consuming and resource-intensive. Our results show that the proposed method achieves competitive predictive performance and well-calibrated uncertainty estimates at much lower computational cost than state-of-the-art approaches. We stress that, beyond this application, the proposed empirical Bayes framework offers a general solution for training heteroscedastic neural models in situations where manual hyperparameter tuning is impractical. Accordingly, we anticipate that this framework can be applied to other domains that encounter comparable computational limitations.

Hyphenation patterns remain a compact and widely deployed solution for word breaking in typesetting systems, text processors, and web rendering engines, but their generation still depends on manually tuned patgen program parameter profiles. We formulate patgen profile selection as a black-box hyperparameter optimization problem and evaluate Gaussian-process Bayesian optimization for this task. The search objective combines a precision-oriented F_{1/7}-score with an explicit trie size-accuracy trade-off using a normalized trie-size penalty. We evaluate the method on 17 hyphenated word-list datasets covering 14 languages and multiple scripts. Against two strong hand-tuned profiles regenerated from the same 8/10 training split and evaluated on the same 1/10 held-out test split, the GP-optimized profiles improve F_{1/7} on 16 of 17 datasets and reduce trie size on all 17. The median optimized/baseline trie ratio is 0.407. A dataset-level sign test gives p = 1.37e-4; a separate budget-matched comparison on five representative datasets shows that systematic search is competitive and usually improves over the best hand-tuned profile under the fixed comparison objective. The results show that model-based optimization can make pattern generation more reproducible and less dependent on expert trial-and-error while keeping the accuracy-compactness trade-off explicit.

Contrastive learning approaches achieve strong performance by training models to bring similar samples closer while pushing dissimilar samples apart. A crucial component of contrastive learning is the temperature hyperparameter $τ$, which controls the penalty strength applied to negative samples. However, most existing methods either fix this hyperparameter or learn a global value during training. In this paper, we introduce TeMo, Temperature Modulation framework, a similarity-based modulation approach that adaptively adjusts the temperature for each positive-negative pair according to their similarity, enabling more fine-grained multimodal contrastive learning. Our approach seamlessly integrates temperature-modulated multimodal and unimodal losses with the standard multimodal contrastive loss by gradually transitioning between them. This design allows the model to capture both coarse- and fine-grained semantics at different training stages. Extensive experiments demonstrate that each component of TeMo consistently enhances performance across diverse zero-shot retrieval and classification tasks, establishing new state-of-the-art results.

Gaussian-process Bayesian optimization (GP-BO) excels at black-box optimization of costly functions, e.g., hyperparameter optimization (HPO) and multi-agent system (MAS) design. Convergence-rate guarantees exist for select methods, notably GP upper confidence bound (GP-UCB), but require a fixed kernel. Critically, the kernel encodes how input proximity affects objective value similarity. When raw coordinates poorly match this geometry - as with log-scaled hyperparameters or localized peaks - input warping can greatly improve sample efficiency, yet known GP-UCB proofs require a fixed kernel. We propose Finite-Library Input-Warped Bayesian Optimization (FLIWBO), which selects warps from a finite library of smooth input maps by any history-dependent rule. It adapts the input geometry to accelerate learning while retaining high-probability convergence guarantees under mild hypotheses, with an explicit $\sqrt(N_\varepsilon)$ library-size cost. Controlled diagnostics show that finite-library warping repairs planted geometry mismatches and identify FLIWBO failure cases. Across four repeated benchmarks - warped synthetic objectives, a confidence-fence trap, and Fashion-MNIST HPO - FLIWBO-UCB beats raw-coordinate GP-UCB under misspecified geometry, escapes traps that defeat even oracle-warp expected improvement, and recovers much of the gain from manual log scaling, while leading the tested methods that admit a matching regret guarantee. A 20-dimensional MAS design study further shows feasibility under costly noisy evaluations. Code for experiments is available: https://github.com/edvin-ketabati/bogp-paper-experiments.

Optimal hyperparameter scaling laws describe how the best hyperparameters for large language model (LLM) training change with model and data scale, enabling practitioners to predict optimal configurations at production scales without expensive large-scale tuning. However, estimating these scaling laws conventionally requires exhaustive grid searches over thousands of training runs, consuming enormous computational resources. We introduce Power-Law Entropy Search (PLES), a computational cost-aware acquisition function built on multi-fidelity Bayesian optimization that efficiently estimates optimal hyperparameter scaling laws through adaptive experimentation. A key innovation in PLES is that it searches for candidates that reduce the overall uncertainty of a scaling law estimate, instead of optimizing a single objective function. At each iteration, PLES selects the candidate configuration that maximally reduces the uncertainty of the scaling law estimates per unit computational cost, naturally favoring informative small-scale experiments. We evaluate PLES on synthetic benchmarks, surrogate models fitted to real LLM training data, and actual LLM pre-training runs. Across all settings, PLES converges to accurate optimal hyperparameter scaling laws using less than one-tenth of the computational budget required by conventional grid search and other baselines.

Many production systems can assess a configuration only by using it on live requests and observing noisy feedback. Modern agentic systems are a prominent example, with inference-time choices such as model selection, retrieval depth, prompting strategy, and decoding temperature, yet often with no representative validation data. We formalize this setting as Online Hyperparameter Optimization (OHPO) and cast it as an infinitely many-armed bandit over mixed and conditional search spaces. We introduce IMABO, a general framework that combines any bandit policy for choosing among already sampled configurations with any oracle for proposing new ones. We instantiate it with IMOSS, a restart-free anytime policy whose active set grows as $t^β$, and prove an expected cumulative quantile-regret bound of $O(p_ρ^{-1/β} + T^{(1+β)/2})$, where $β\in(0,1)$ controls active-set growth and $p_ρ$ lower-bounds the probability that a proposed configuration falls in the top-$ρ$ fraction of the search space. We combine IMOSS with three practical oracles: a Tree-structured Parzen Estimator, an incumbent-mutation oracle driven by a per-coordinate bandit, and a pretrained tabular foundation model, all three improving over the uniform random oracle baseline. IMABO outperforms all baselines in terms of regret across diverse OHPO settings, from tuning classical machine-learning models to configuring LLM-based agents. Our implementation is available at https://github.com/Tiime-Software/IMABO.

Post-hoc calibration corrects reported confidence, yet a multiclass calibrator can also change the associated top-1 prediction. Accuracy captures only the net effect of these changes on correctness, not how often predictions change; the Top-1 Prediction Change Rate (TPCR) instead measures this frequency. We propose Calibrator-Output Repair for Top-1 Decision Preservation (CORD), the first post-fit adapter to impose exact prediction preservation by repairing the full calibrated probability vector. From the original and calibrated outputs alone, CORD determines the mass assigned to the original top-1. The calibrated conditional distribution allocates the remaining mass over the other classes, yielding a repaired vector whose own argmax recovers the original prediction. On the calibration split, CORD coordinates the repaired masses to retain the calibrated outputs' mean mass on original predictions whenever attainable. The adapter alters neither the fitted calibrator nor its direct output, fits no additional supervised map, and requires no user- or validation-tuned hyperparameter. Across CIFAR-10/100 and ImageNet-1K, CORD attains zero TPCR by construction and lowers mean ECE, NLL, and Brier relative to the corresponding direct outputs in every dataset; paired gains persist under distribution shift and across calibration-set sizes. CORD thus removes the preservation constraint from calibrator fitting and assigns exact recovery of the original decision to subsequent output repair. Our code is available at https://github.com/labhai/CORD.

Popular adaptive stochastic gradient descent (SGD) methods to train artificial intelligence (AI) systems include the RMSprop, the Adam, and the AdamW optimizers, where the adaptivity parts in Adam and AdamW basically just coincide with RMSprop. Such adaptive methods involve several hyperparameters including the regularization parameter $ε$ (which ensures that one does not divide by 0 and is often chosen to be very close to zero such as $10^{-8}$ in PyTorch by default) and the second moment decay parameter $β$ (which is often chosen to be very close to $1$ such as 0.99 (RMSprop) and 0.999 (Adam and AdamW) in PyTorch by default). Despite the high relevance of such methods, it remains an open research problem to provide error estimates for such methods with the error constants being not exploding but uniformly bounded with the respect to the hyperparameters, even in the situation of convex stochastic optimization problems. It is the key contribution of this work to essentially solve this problem for RMSprop. Specifically, we bound the expectation of the stopped evaluation of the objective function at the RMSprop process from above by the sum of an initialization term that decays exponentially in the training time, a stochastic approximation remainder of order $γ_n$, and a memory error of order $( 1 - β)^2$ with the error constants being uniformly controlled over all admissible choices of the step sizes, the second moment decay parameter $β$ and the regularization parameter $ε\in[0,1]$ (also covering $ε=0$). Our non-asymptotic error estimates hold not just for all sufficiently large n but hold for every gradient step $n=1,2,3,...$ with all error constants being explicitly specified. The key innovative new feature in the proof of our analysis are suitable inverse moment bounds for the second moment process in RMSprop.

Hyperparameter selection remains a key challenge in Bayesian optimization (BO) and Bayesian active learning (AL), as model misspecification can lead to suboptimal performance, while more accurate fully Bayesian treatments typically rely on computationally expensive MCMC sampling. This paper proposes a unified framework, KENDO (Kernel ENsemble Disagreement-aware Operator), that integrates Ensemble Gaussian Processes (EGP) with disagreement-aware acquisition strategies. The central idea is to replace hyperparameter sampling with a kernel ensemble and adaptive Bayesian weighting, combined with disagreement-aware acquisition strategies. Within this unified framework, we instantiate KENDO-BO for BO and KENDO-AL for Bayesian AL, demonstrating that both arise from a common self-correcting mechanism with task-specific acquisition objectives. We further extend the approach to multi-objective optimization via random scalarization that preserves the single-optimizer conditioning structure. Thorough numerical tests on synthetic and real-world benchmarks across single-objective optimization, multi-objective optimization, and active learning demonstrate that (i) KENDO-BO achieves competitive or superior optimization performance compared to state-of-the-art methods while reducing computational overhead by up to $5\times$ and (ii) KENDO-AL achieves superior predictive calibration over MCMC-based active learning baselines with up to $27\times$ speedup.

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.

Task vectors enable model merging without joint retraining. In practice, the subset of task vectors to be merged may vary, but many existing methods use scalar tuning for a particular subset, requiring repeated tuning across subsets and restricting task vector merging to linear rescaling. We therefore formulate merging across varying task subsets as a combinatorial correction problem and introduce HyperFix, a lightweight hypernetwork that predicts subset-conditioned nonlinear corrections in weight space. Trained once on singleton, pair, and triple subsets from a task bank, HyperFix generalizes to larger subsets without per-subset optimization. Our local perturbation analysis bounds the residual correction beyond linear merging and motivates learning it from small task updates. Experiments across diverse benchmarks show that HyperFix outperforms existing task vector merging methods while reducing tuning cost.

A key obstacle to deploying reinforcement learning in real-world systems is hyperparameter selection, particularly when simulators are unavailable and online experimentation is costly. Prior work has proposed calibration models trained on offline data to approximate environment dynamics and enable offline hyperparameter selection, but these methods have so far been evaluated only in simple simulated settings. In this paper, we present the first application of calibration models in a real-world industrial setting: a municipal water treatment plant. We evaluate several calibration model approaches, including a k-nearest neighbors model with a Laplacian distance metric, on high-dimensional, non-stationary sensor data for nexting prediction tasks. Our results show that these models can generate realistic long-horizon rollouts and recover meaningful hyperparameter sensitivity trends. We further examine how calibration models scale to year-long datasets, how they support the selection of fine-tuning learning rates for pre-trained agents, and how robust they are under distribution shift. Overall, our findings provide a proof of concept for using offline dynamics models to support RL deployment in real-world environments, while highlighting important practical challenges for future work.

Anomaly detection is a safety-critical machine learning problem with applications ranging from fraud detection to network intrusion prevention and industrial monitoring. Despite the large number of proposed anomaly detection algorithms, many novel methods claim state-of-the-art performance. However, many authors do so under benchmark settings that are not aligned with one another. This lack of comparability raises concerns regarding the reproducibility and reliability of anomaly detection benchmarks. In this work, we study the impact of common benchmarking choices on the stability of algorithm rankings. Using seven representative anomaly detection algorithms and 690 datasets from the OddBench benchmark suite, we analyze how rankings change under varying dataset selections, evaluation metrics, hyperparameter configurations, and random seeds. To quantify this effect, we introduce a rank instability metric measuring the variability of algorithm rankings across benchmark settings. Our results show that algorithm rankings in anomaly detection are highly unstable. In many cases, almost every competitive algorithm can appear as the best-performing method under some benchmark configuration. Among the studied factors, dataset selection and hyperparameter choice contribute most strongly to ranking uncertainty, while random seeds and evaluation metrics have a comparatively limited impact. We also observe that reliable benchmarking requires substantially larger and more diverse dataset collections than the ones commonly used in prior work.

Large hyperparameter sweeps for deep neural networks spend substantial compute on configurations that are effectively doomed from the first few epochs. We study whether a single training run's own early telemetry - per-epoch loss, training accuracy, gradient signal-to-noise ratio, weight-norm growth, and an activation-saturation snapshot - together with its sampled hyperparameters, can predict that run's eventual outcome without reference to other runs. We evaluate three prediction tasks: final test accuracy, relative performance within a domain, and training-dynamics failure, including numerical divergence. Across 23,788 training runs spanning six architecture/dataset combinations, gradient-boosted trees using only the first five epochs of telemetry achieve R^2 = 0.92-0.99 for final-accuracy regression and ROC-AUC = 0.983-0.998 for relative classification on a permanently held-out set of hyperparameter configurations. Useful prediction is already available after a single epoch. A paired ablation shows that gradient- and weight-level telemetry provides a statistically consistent improvement over loss and accuracy curves alone, although the practical gain varies by domain. Transfer is strong between similar architectures, while cross-dataset transfer is limited mainly by differences in accuracy scale rather than loss of the underlying relationship. These results suggest that early-training telemetry can provide a practical decision-support signal for compute allocation while motivating human oversight for any automated intervention.

Sharpness-Aware Minimization (SAM) improves generalization by seeking parameters whose loss is robust to local adversarial perturbations, but the quantitative mechanism underlying its implicit bias toward flat minima remains unclear. In particular, the perturbation radius $ρ$ is typically treated as an isolated tuning parameter, despite defining the neighborhood in which SAM measures sharpness. We analyze mini-batch SAM near an interpolating minimum through linear stability. Under local linearization and gradient-noise alignment assumptions, we prove that every linearly stable minimum satisfies $λ_{\max}\leq\sqrt[3]{bΓ/(2ρη^2)}$, where $λ_{\max}$ is the largest Hessian eigenvalue, $b$ is the batch size, $η$ is the learning rate, and $Γ$ bounds the gradient norm. The bound quantitatively characterizes SAM's implicit flatness bias: holding the other quantities fixed, a smaller batch size, a larger learning rate, or a larger radius restricts linearly stable SAM to flatter minima. It also exposes a necessary trade-off: $ρ$ should be large enough to promote flatness, yet remain local enough to preserve the approximation and stable training. We validate this prediction in a controlled study of 900 models on CIFAR-100 with ResNet-18 and VGG-19, where increasing $ρ$ is consistently associated with a smaller largest Hessian eigenvalue across batch-size and learning-rate settings. Finally, we instantiate the analysis in Taylor-Locality Controlled SAM (TLC-SAM), which adjusts $ρ$ using the observed Taylor-approximation error and further reduces the top Hessian eigenvalue relative to fixed-radius SAM. Our results provide quantitative hyperparameter bounds and a stability--locality perspective for analyzing and designing SAM variants.

Double descent is commonly studied by scaling an explicit capacity parameter, such as neural-network width. For gradient boosting decision trees (GBDTs), however, an analogous single-axis capacity parameter has not been established. We propose the number of split candidates as an operational capacity parameter for GBDTs. Holding other training controls fixed, increasing the split-candidate budget refines the feature-quantization grid and expands the dictionary of root-to-leaf paths from which boosting selects its updates. To analyze this expansion, we construct an empirical tree-kernel diagnostic that summarizes how candidate-induced paths group the training examples. A regime in which the empirical kernel rank grows toward the sample size and very small positive eigenvalues emerge exposes noise-sensitive directions; in this regime, test error peaks before decreasing again at larger split-candidate budgets. This perspective predicts that deeper trees should reach the regime with fewer split candidates, larger training sets should require finer grids, and label noise should make the peak more pronounced. Experiments support these predictions and show test-error peaks at intermediate split-candidate budgets across XGBoost, LightGBM, and CatBoost, whereas a random-forest control improves monotonically under the same split-candidate sweep. Taken together, our analysis and experiments support split-candidate scaling as a single-axis capacity intervention for studying GBDTs and suggest that the observed double descent arises from an interaction between candidate-induced geometry and boosting dynamics.

As LLMs evolve from code completion systems into autonomous scientific agents, evaluating their ability to conduct experiments has become increasingly important. Existing benchmarks typically focus on static code generation, paper replication, or final answer correctness, but do not directly assess whether agents can interpret experimental evidence and use it to guide subsequent hyperparameter decisions. To address this gap, we introduce AgentHPOBench, a sequential benchmark comprising 30 executable machine learning tasks across seven research categories. Each task begins with a validated baseline run, after which an agent performs several sequential interventions. At each step, the agent observes the accumulated configurations, metrics, and logs before proposing the next valid configuration. We evaluate 12 widely used agents and conventional HPO baselines under a unified protocol. The results show that current agents exhibit measurable experimental optimization ability across domains, but still face clear limitations in sustained iterative refinement, complex log diagnosis, and consistent progress toward reported reference performance.

Numerous unsupervised domain adaptation (UDA) algori-thms exist, but for clinical practice, selecting the best-suited one along with proper hyperparameters often remains unclear, as the unlabeled deployment (target) domain prevents direct evaluation. We propose a label-free criterion that jointly selects the algorithm and hyperparameters for UDA. Given a pool of candidate models from multiple algorithms trained with different hyperparameters, our approach scores each candidate against an agreement reference, and selects the one with the highest score. The agreement reference is constructed in two levels without using target labels. First, we leverage multiple label-free selection signals, using each to nominate a model within every algorithm. Second, the nominated models are aggregated across algorithms to form a reference prediction for each unlabeled target sample. The candidate whose predictions agree most with this reference is then selected for deployment. Experimental results on four brain MRI and four chest X-ray datasets across seven clinically relevant transfer scenarios show that our method achieves better selection performance than other methods and remains effective across different algorithm pools. Our approach takes a step towards practical, label-free algorithm selection for clinical deployment of UDA.

Multi-frame medical VQA appears to reward increasingly complex adaptation: controller-style inference, localization-aware reranking, static hard-negative mixing, and staged continuation all appear plausible from first principles. We test a simpler competing hypothesis on MedFrameQA: methods that remain tightly aligned with the benchmark's final answer objective should be the strongest \emph{robust} adaptation family once evaluation is controlled across fixed splits, matched budgets, repeated seeds, and calibration. We compare controller-based methods, scaffold evolution, static mixed supervision, continuation-heavy variants, and direct answer-only supervised fine-tuning (SFT). The strongest robust family is direct decoder-only answer SFT on MedGemma-1.5-4B. Empirically, this family yields substantial improvements in held-out report accuracy over frozen baselines while remaining remarkably stable across repeated seeds and matched controls, ensuring our claims reflect true family-level robustness rather than an isolated hyperparameter peak. Furthermore, post-hoc calibration effectively repairs confidence estimation without compromising accuracy, and the core approach transfers consistently to secondary backbones like Qwen2.5-VL-3B. The main result is therefore not that a complex auxiliary mechanism wins, but that objective-aligned direct answer SFT is the strongest robust adaptation family we found for MedFrameQA. By establishing this strong, minimalist baseline, we hope to redirect community focus toward fundamentally robust optimization rather than architectural complexity.

Reinforcement learning (RL) has shown remarkable success across a wide range of complex tasks. However, RL outcomes can be highly stochastic, and both expected performance and variability often depend on hyperparameter (HP) configurations. We propose efficient and risk-averse heteroscedastic Bayesian Optimization (ERAHBO), a Bayesian optimization method that models both the mean and variance of learning outcomes as functions of the HP configurations. ERAHBO aims to identify HP configurations that achieve high average return while reducing variability across training runs, and it improves the sample efficiency of the HP optimization via adaptive re-sampling rather than a fixed budget per HP. Empirical evaluations across diverse RL algorithms and environments demonstrate that ERAHBO generally outperforms both risk-neutral and risk-averse baselines, delivering improved sample efficiency for risk-averse returns.

Convolutional neural networks (CNN) for near-infrared (NIR) chemometrics are often designed using generic architectural rules, although spectral datasets differ in sampling, smoothness, redundancy, and sample size. We tested whether these properties can provide empirical priors for CNN design. Across 25 NIR regression tasks, we computed descriptors of dataset size, spectral length and spacing, entropy, intrinsic rank, autocorrelation, and wavelet-scale structure. Two interpretable 1D-CNN scaffolds (a minimal single-convolution model and an extended shallow model with optional branching, dilation, etc) were optimized using five-fold cross-validated Bayesian hyperparameter optimization (HPO). Relationships extracted from near-optimal trials were converted into warm-start heuristics and evaluated directly and through leave-one-dataset-out (LODO) validation. The clearest relationships involved convolutional receptive fields. In the minimal CNN, the preferred kernel fraction decreased with spectral entropy and intrinsic rank, increased with the wavelet energy-support fraction, and the learning rate tended to decrease with training-set size. Direct and LODO heuristics were competitive with HPO, with median test-RMSE ratios of 0.953 and 1.017, respectively. The extended CNN showed similar but less transferable structure across branch usage, dilation, dropout, filter counts, and receptive-field choices. Ten stochastic refits showed seed sensitivity comparable to that of HPO-selected configurations. In a separate experiment, joint preprocessing and CNN HPO outperformed standardized-spectra HPO in 19 of 25 tasks, although gains were dataset-dependent. These results show that spectral descriptors can provide practical CNN design priors, guiding shallow NIR models toward plausible hyperparameter regions before target-specific tuning

In this study, we developed and evaluated four conditional energy-based forecasting architectures: a classical Gaussian-Bernoulli CRBM, a hybrid quantum-classical QCRBM, a full-register QQRBM, and a lag-feature QFeatureQRBM with complete derivations of their conditional distributions, Contrastive-Divergence gradients, and hybrid training, bridging the energy-based formulation and the implementation-level quantum computation. Unlike prior comparisons, our evaluation enforces symmetric hyperparameter optimisation: classical and quantum-specific hyperparameters receive an equally thorough grid search across thirteen structured experiments. We test on two data classes, a Gaussian-process dataset (GP) generated with real financial data and the input-driven NARMA-10 nonlinear benchmark. Across both regimes we find no systematic evidence of a quantum advantage at the available sample size: no quantum architecture improves on the best classical baseline. The fully quantum QQRBM and QFeatureQRBM are significantly worse, whereas the hybrid QCRBM is statistically indistinguishable from the strongest classical CRBM on both datasets. A power analysis bounds this null result: at n = 12 only medium-to-large effects are detectable, so small advantages cannot be excluded. An iso-parameter (matched-budget) comparison reaches the same conclusion: the classical CRBM is lowest at three of the four budgets and no CRBM-vs-QCRBM difference is significant at any budget.

The discovery of scaling laws has motivated training neural networks on ever increasing quantities of data. This is typically done with a constant decoupled weight decay which causes the network weights to shrink steadily over the course of training. Taking inspiration from the Robbins--Monro conditions, we propose to scale weight decay by the fraction of the peak learning rate $η/η_{\max}$. We prove that this scaled weight decay preserves the asymptotic stationarity guarantees of the corresponding unregularized methods for both stochastic gradient descent and the non-Euclidean spectral optimizer Muon, thereby avoiding the additional asymptotic bias introduced by constant decoupled weight decay. This retains the stability benefits of weight decay without changing the asymptotic optimization target. Using a steady-state analysis, we explain why under standard weight decay the weight norm shrinks steadily as training proceeds, whereas under scaled weight decay it settles to a roughly constant value. When applied to the training of mixture-of-experts models, Muon with scaled weight decay (Muon-SW) consistently outpaces Muon with identical hyperparameters, reaching the same validation loss $\mathbf{30\%}$ faster at our largest scale across models from $72 - 930$ million parameters trained at $\sim 600$ tokens per active parameter. If this trend continues to hold, the method promises to substantially accelerate the pre-training of frontier models while requiring only a few lines of code to implement.

Self-driving laboratories increasingly rely on multi-fidelity Bayesian optimization (MFBO) to balance cheap, approximate evaluations against scarce, expensive ones, with a predictive surrogate at its core. Gaussian processes (GPs) are the default choice, but they scale poorly as data accumulate and assume a smooth landscape that molecular and materials search spaces routinely violate. Transfer learning offers an alternative suited to this regime: it learns a representation from abundant cheap data and adapts it to sparse expensive data. Despite its use in property prediction, transfer learning has not been tested as the engine of a closed-loop optimization. Here we benchmark eleven transfer-learning surrogates against four GP methods under an identical selection rule, fidelity budget, and model size, across nine tasks spanning synthetic functions to real chemistry and materials problems. GPs win on smooth, low-dimensional functions but perform worst on molecular and materials problems, where transfer-learning surrogates reach substantially better solutions using far less computation. Because acquisition policy is held fixed across surrogates, this advantage is attributable to the surrogate itself. Uncertainty-driven exploration is not reliably beneficial, and calibration does not predict optimization performance, so greedy exploitation of the transfer-learned mean is the more robust default. Transfer learning is therefore the surrogate of choice for molecular and materials MFBO.

The standard CEC 2017 benchmark applies bias, shift, and rotation simultaneously, confounding their individual effects on algorithmic behavior. We introduce a parameterized implementation that controls these transformations independently while preserving the original functions and transformation data. The framework diagnoses the hybrid Marine Predators Algorithm (hMPA), whose predicted-candidate mechanism depends on numerical objective values and coordinate-wise reconstruction. DSC and extended DSC (eDSC) are adapted from algorithm-level comparison to configuration-level diagnosis, enabling, to our knowledge, the first exhaustive analysis of all eight bias-shift-rotation configurations of a parameterized CEC 2017 benchmark. We examine all 56 three-configuration subsets and comparisons with the untransformed control. Experiments cover 29 functions, dimensions 10-100, 30 independent runs, and a budget of 10000*dim objective-function evaluations. DSC and eDSC detect statistically significant differences among configurations at every dimension, but rankings vary across functions, preventing a consistent ordering. Shift generally worsens objective values; isolated rotation causes no systematic deterioration, while isolated bias has little effect on final-solution distributions. Shift-rotation combinations differ most consistently from the control. Convergence plots reveal function- and dimension-dependent separation, plateaus, and late improvement. Results are limited to hMPA, the chosen parameters, 30 runs, the fixed budget, and the analyzed CEC 2017 functions. Within this scope, the framework provides a reproducible diagnostic protocol extensible to other continuous optimizers and related CEC benchmarks, including CEC 2024 and CEC 2025.

Numerous studies have analyzed the use of hybrid quantum-classical convolutional neural networks as a promising alternative to classical deep learning. However, network components on quantum hardware impose fundamental limitations, while the scalability of quantum circuits leads to trainability issues. In this work, we investigate whether small, classically-emulated quantum circuit components can play a meaningful role within complex models, offering an alternative to purely classical convolutional architectures. To this end, we present a systematic study of the effectiveness of a Hybrid Quantum-inspired Convolutional Neural Network (HQiCNN) compared with a parameter-matched classical Convolutional Neural Network (CNN) that differs only in an intermediate dense neural layer. Both models are evaluated on two real-world medical datasets while systematically varying the different hyperparameters, ensuring a fair model comparison that is both dataset and hyperparameter independent. The results show that no architecture consistently dominates the other: the HQiCNN achieves its largest gains in intermediate-data regimes, whereas the CNN reaches the highest accuracies for the largest training sets in both datasets. Furthermore, removing entanglement produces comparable performance while enabling substantially better scalability of quantum simulations, and richer observable sets become beneficial only when sufficient training data are available. Finally, we propose two SHAP-based explainability tools for comparing the predictions between both models, $|SHAP|$IoU and $EMD_{pos}$ metric, to demonstrate that both architectures consistently attend to anatomically plausible regions. Thus, we provide a comprehensive benchmark showing that, under certain conditions, hybrid quantum-inspired models are an alternative that can offer benefits in practical tasks such as medical image classification.

Zeroth-Order (ZO) optimization enables On-Device Learning (ODL) on NPU-equipped microcontrollers by estimating gradients through forward passes alone, bypassing the need for backpropagation primitives and reducing memory requirements. The number of gradient samples q critically affects training: insufficient samples produce noisy gradients that plateau early, while excessive samples consume more computational resources. However, finding an optimal q typically requires costly hyperparameter searches. This work introduces QScheduler, an adaptive algorithm that adjusts q based on training progress, and provides the first proof-of-concept of INT8 quantized on-device training on the STM32N6's Neural-ART NPU. Experiments on EuroSAT and STL-10 show that QScheduler matches well-tuned fixed-q configurations for both ResNet18 and MobileNetV2, without requiring prior q hyperparameter optimization.

This paper presents an Optuna-based formulation-level auto-tuning framework for support vector machines (SVMs) implemented on multiple quantum-inspired annealers. In an annealing-based SVM, continuous dual variables are discretized and converted into a quadratic unconstrained binary optimization (QUBO) model. This transformation introduces three coupled classes of parameters: representation parameters-the encoding base B and bit depth K-which determine numerical range, resolution, and QUBO size; the RBF kernel parameter γ, which determines classifier geometry; and the equality-constraint penalty ξ, which controls feasibility and coefficient balance. We formulate their joint selection as a mixed discrete-continuous black-box optimization problem. The framework has two optimization levels: an inner annealer minimizes the generated QUBO, while an outer Optuna loop reconstructs the formulation in every trial and maximizes validation accuracy. The same solver-agnostic procedure is applied to Fixstars Amplify Annealing Engine, Toshiba SQBM+, and Fujitsu Digital Annealer using TPE and Gaussian-process samplers and is compared with conventional grid search. Experiments on linear and nonlinear classification tasks with 0-20% label noise show mean gains over grid search of approximately 0.8 and 2.1 percentage points, respectively. The results demonstrate that formulation quality and backend capability must be evaluated jointly and that task-level feedback can compensate for discretization, penalty imbalance, and backend-dependent approximate optimization.

Autonomous discovery systems such as OpenEvolve and TTT-Discover are often used as general-purpose harnesses. However, in practice these are composite systems combining several design choices about archives, parent selection, exploration, and budget allocation into a single recipe. Because discovery runs are expensive and inherently stochastic, existing harnesses are often compared using too few independent trials to distinguish key methodological improvements from run-to-run variance. We systematically decompose OpenEvolve-style evolutionary search and the TTT-Discover search harness into its constituent components and systematically evaluate 30 budget-matched harnesses across 12 model-problem pairs using more than 3.1 million LLM rollouts and repeated-trial statistical analysis. Our results show that discovery harnesses have a generalization problem: No fixed harness is reliably superior across the evaluated model-problem pairs, and variants of OpenEvolve generally underperform simpler alternatives. Thus, harness choice is better viewed as a hyperparameter rather than as a universal recipe, and should be tailored to the specific problem and underlying model. We also find that early discovery progress predicts final performance, and use this property to present a budget-matched adaptive-allocation experiment that starts multiple harnesses, prunes weak partial runs, and reallocates compute to stronger survivors, outperforming both commitment to a randomly sampled fixed harness and a non-adaptive harness ensemble. Together, these results motivate shifting from fixed harness selection to online adaptation guided by early performance. We release all run pools including baseline null distributions for every model-problem pair as reusable statistical infrastructure against for future harness proposals.

Node representation learning has advanced rapidly, yet most existing methods rely on per-dataset training and hyperparameter tuning. This dataset-specific optimization comes from the difficulty of designing reusable graph models that generalize across diverse graph datasets. In this work, we introduce Node4All, a node representation learner applicable to arbitrary graph datasets without any dataset-specific optimization. Node4All is built on two complementary ideas. At the architectural level, we introduce the Channel Graph Transformer (CGT), which enables a single fixed parameterization to process arbitrary graph datasets. At the learning level, we propose a self-supervised learning based on a series of synthetic graphs. Together, these components enable generalization beyond individual datasets, which is infeasible with existing architectures and learning frameworks. We extensively evaluate Node4All on node classification across 25 benchmarks against 21 baselines, covering both supervised and self-supervised methods. Despite all baselines being trained and optimized for each dataset, a single Node4All, applied uniformly across the datasets, achieves a competitive ranking of 5th among 21 baselines. Moreover, Node4All supports one-shot and in-context learning with an appropriate predictor and outperforms recent graph foundation models (GFMs) in these settings. These results demonstrate that Node4All not only achieves reusability across arbitrary graph datasets, but also remains an effective solution in practice. Code and model checkpoints are available in https://github.com/dooho00/node4all.

Understanding deep neural networks remains a central challenge in machine learning. In particular, the theoretical properties of even two-layer ReLU networks, especially in the presence of weight decay, remain poorly understood. To this end, we derive a sufficient condition on the hyperparameter settings under which the global minima collapse to the zero solution. Interestingly, our experiments reveal that using AdamW as an optimizer prevents the collapse of the learned parameters, whereas using SGD does not, which may help explain the success of AdamW in deep learning training. In addition, when restricting the input dimension to one, we derive an analytical solution for the globally optimal parameter sets of two-layer ReLU networks and show that $\ell_2$-regularization has a width-invariant effect on connectivity, but its dimensionality-reducing effect becomes stronger as the network width increases. These results provide insight into how width-dependent hyperparameters influence the geometry of regularized loss landscapes.

A large body of Semi-supervised Learning~(SSL) algorithms encounter the threshold $τ$ to select pseudo-labels. The value of $τ$ across different SSL algorithms can vary depending on the learning perspective, yet they may achieve similar performance. It motivates us to establish a unified theoretical framework to explain the role of $τ$ in SSL. We statistically explained that the unsupervised loss is affected independently by correct and incorrect pseudo-labels, while $τ$ adjusts their numbers to balance the corresponding error term. This inherent trade-off indicates that SSL can reach the same loss with varying $τ$, precise optimal values of $τ$ during training may be unnecessary. With this, we treat $τ$ as an updatable parameter and optimize it via differentiation; the new policy is named \textbf{Meta-Thresholding Semi-Supervised Learning (MTSSL)}. Extensive experiments demonstrate the superior performance of MTSSL. We observe that the accuracy curves of SSL algorithms can overlap completely even when the values of $τ$ differ significantly, which supports our theoretical framework and indicates that the selection of $τ$ can be relaxed in the future design of SSL algorithms.

This work presents a game-theoretic framework for interpretable hyperparameter-objective interaction analysis rather than proposing a new optimization algorithm. In the proposed framework, Shapley Effects are employed for global sensitivity analysis, while Pareto front sets are utilized to identify effective hyperparameter configurations and support early-stage model evaluation. The resulting analysis reveals which players (hyperparameters) are most influential with respect to different objectives in a given game (application). Consequently, the proposed framework provides interpretable insights into objective-aware hyperparameter interactions, enabling practitioners to guide subsequent optimization, reduce the search space, and perform early-stage model evaluation. The effectiveness of the proposed framework is demonstrated using three distinct neural network architectures across different problem domains under multi-objective settings.

A range of methods aim to enhance the performance of vision-language models (VLMs) at test time. Among them, transduction has emerged as a promising paradigm due to its strong compatibility and efficiency. However, realistic evaluations often involve highly imbalanced class distributions, which cause performance degradation or even collapse. In this work, we systematically revisit transduction from the perspective of penalized likelihood estimation (PLE), showing that PLE with a KL-divergence anchor term naturally yields an adaptive shrinkage behavior between prior anchors and empirical estimates. From this viewpoint, the brittleness of transductive methods can be attributed to the absence of anchoring mechanism and static modeling of the shrinkage strength. Therefore, we propose Mixture of Von Mises-Fisher Models with Dynamic Shrinkage (MOON). MOON is built upon a mixture of von Mises-Fisher distributions to model feature representations on the unit hypersphere. To handle imbalance, MOON dynamically adjusts the shrinkage strength using zero-shot priors at both instance and class levels. Thus, it suppresses unreliable assignments and prevents harmful updates from outlier classes, thereby mitigating negative transfer. MOON is model-agnostic, training-free, and requires no task-specific hyperparameter tuning. Extensive experiments further validate the advantage of MOON in both performance and efficiency. Our code is available at https://github.com/walawalagoose/MOON

Physics-informed neural networks (PINNs) have had a broad research impact in modeling domains governed by partial differential equations (PDE). However, PINNs have been shown to perform poorly, sometimes even converging to trivial solutions, in challenging PDE domains, or when generalizing to unseen but related PDE domains. Previously proposed solutions detail hyperparameter tuning to reduce loss imbalance between data-driven and physics guided losses, curriculum learning based training strategies, or dynamic re-sampling of hard collocation points. These methods face certain pitfalls: hyperparameter tuning is expensive, designing a training curriculum is ambiguous in multi-parameter PDE settings, and dynamic resampling still fails in complex PDE settings. Complementary to this line of thinking, we believe the initial PINN network weights also play a crucial role in the emergence of catastrophic failures during training, yet the effect of PINN weight initialization has been surprisingly under-investigated. To this end, we propose a framework for Learned Initialization via Gated Layerwise Optimization (LIGO-PINN) to overcome PINN convergence failures. Through rigorous evaluation on 1D and 2D PDE domains, including a challenging 2D fluid dynamics setting, we demonstrate that our methodology outperforms state-of-the-art methods designed to alleviate PINN failures, achieving a 91.5% average performance improvement across six baselines and 81% over the strongest baseline. We also verify that LIGO-PINN generalizes to 3D unstructured domains. Finally, we analyze training dynamics across all three PDE domains to explain both LIGO-PINN's improvement and the convergence failure of traditional PINNs. Code: https://github.com/scailab/ligo-pinn Keywords: Machine Learning, Physics-Informed Neural Networks, Deep Learning, PDE Modeling

Purpose: Marker-based tracking of surgical robots is occlusion-prone in cluttered operating rooms. We evaluate stereo differentiable rendering for marker-free, real-time robot pose tracking, potentially improving safety, reducing setup time, and enabling multi-robot interaction. Methods: We extend the markerless pose estimation framework roboreg to online dynamic tracking via (i) sequential optimisation that propagates pose estimates across frames with motion-adaptive hyperparameter tuning, and (ii) CUDA stream parallelisation of segmentation and optimisation, combined with CUDA-graph accelerated segmentation. We evaluate on 38 unobstructed and 5 occluded displacement sequences with static start/end ground-truth calibrations and dynamic marker-based reference tracking. Results: We achieve real-time 1080p tracking at 30 fps (up from 14 fps for vanilla roboreg), matching the camera frame rate. Accuracy reaches 1.7 cm / 0.6 deg against static ground truth and 1.2 cm mean 3D error over 27,460 frames against the marker-based reference (1.53 cm over 1,242 occluded frames). Our method outperforms FoundationPose by 11% in dynamic estimation (63% under occlusion) and 250% in static estimation, with 6x faster inference. Conclusions: Stereo differentiable rendering enables real-time, high-resolution marker-free surgical robot tracking, on par with marker-based approaches and surpassing foundation-model baselines.

Reliable uncertainty quantification is essential for integrating solar and wind generation into modern power systems, where operators must weigh risk rather than act on point forecasts alone. Existing probabilistic methods, however, often either lack finite-sample validity or require per-site recalibration, so a single model rarely transfers across the diverse climates of a dispersed generation fleet. This paper proposes a heteroscedastic, asymmetric, group-conditional split-conformal framework built on a bootstrap-diverse XGBoost ensemble, producing prediction intervals that adapt in width to local difficulty while retaining distribution-free coverage guarantees. A single fixed specification, with no per-site or per-horizon tuning, is evaluated across four climatologically distinct sites spanning both hemispheres, at horizons of 1 to 12 hours, for both solar irradiance and wind speed. The framework holds near-nominal coverage on both targets and reduces the Interval Score by up to 35% relative to competitive baselines, with the calibration and sharpness of its intervals shown to be properties of the method rather than of site-specific tuning.

Mixture-of-Experts (MoE) models scale capacity without proportional compute cost and have become a key architecture for frontier large language models (LLMs). Yet domain-specific post-training inherits an expert pool shaped by mixed-domain pre-training: a substantial subset of experts contributes little on the target domain, and standard supervised fine-tuning (SFT) leaves the composition of this pool unchanged. We propose a simple, budget-preserving pipeline that realigns the expert pool to the target domain before fine-tuning. Given a target domain, we (1) prune the experts with lowest domain-aligned saliency, (2) regrow the expert pool to its original size through perturbation-based expert expansion, and (3) apply standard SFT. The resulting model preserves the original expert count, parameter count, and inference cost. With a single frozen recipe and no per-domain hyperparameter tuning, UMoE consistently improves over direct sft across two MoE architectures (Qwen3-30B-A3B and Qwen3.5-35B-A3B), five domains (math, code, science, tool-use, and agentic coding), and 12 benchmarks. Representative improvements are 3.4 points in math average accuracy, 6.0 points on SWE-bench Verified. On a strong in-house math corpus, direct sft already surpasses Qwen3-30B-A3B-Thinking (82.81 vs.\ 81.06), yet UMoE further raises the average to 84.17, an additional 1.36 points, demonstrating robustness to a substantially stronger SFT regime. Data-scaling experiments further show that the gain persists as training data grows. Analysis reveals that the direct-SFT model allocates substantial routed-expert compute to a low-saliency subset that can be removed post hoc with little average degradation; UMoE turns this redundant capacity into useful domain capacity and achieves lower training loss, with gains spanning all difficulty levels in downstream evaluation.

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.

Rotary Positional Encodings (RoPE) are currently the most popular positional encodings used in modern language models. RoPE rotates two-dimensional chunks of query and key vectors, operating as a function of their relative positional offset. The position-wise rates of rotation in RoPE typically follow a geometric sequence specified by a fixed base-frequency hyperparameter. Prior work has improved performance by either increasing this parameter to slow rotation or by applying RoPE to only a subset of QK dimensions. In this work we modify RoPE by learning a scalar per frequency, treating frequencies as learnable parameters rather than hyperparameters. We validate Learned RoPE by training a ladder of language models from scratch, ranging from 52M to 2.5B parameters. We observe and analyze the emergence of a high-norm, positional LeRoPE band. LeRoPE consistently outperforms RoPE and partial RoPE across all scales, with RoPE requiring 3.4% more compute (FLOPs) to match LeRoPE at the largest scale.

Bayesian optimization routinely warm-starts a target experiment with data from related source tasks, and the multi-task Gaussian process is the textbook surrogate for the job. We revisit this default in a controlled setting and find that it misestimates the cross-task correlation even in the simplest non-trivial case, affinely related source and target tasks, where a working transfer learning method should obviously succeed. We trace the failure to two independent structural mechanisms. Per-task standardization, the textbook fix for the affine slice ambiguity, propagates a finite-sample alignment error into the recovered correlation. The marginal likelihood itself identifies the correlation only at a per-sample rate that a Gaussian process at non-overlapping designs further dilutes. We propose three conservative remedies that follow from the analysis: promoting per-task means and scales to model parameters, restricting the task covariance to non-negative correlations, and co-locating part of the source and target designs. Across synthetic multi-task problems and surrogate-based hyperparameter tuning transfer, these remedies recover the target-only baseline on the simple instances, while the broader failure persists on harder instances and across most rank-based and latent-context variants.

Choosing a learning rate scheduling strategy is critical to neural network training, but manual selection is costly and rarely exhaustive. While classical AutoML approaches often treat the scheduler as a secondary hyperparameter, we systematically investigate its impact on classification accuracy across a diverse pool of architectures. We evaluated 30 representative architectures from convolutional and transformer families within the LEMUR neural network dataset. Through automated source-code injection, we applied 25 scheduler configurations across nine PyTorch families, evaluating a total of 3,938 model variants on CIFAR-10. Our best configuration achieved a top-1 accuracy of 86.45%, with 237 variants exceeding 80%. The results show that the choice of scheduler depends heavily on the architecture: CosineAnnealingWarmRestarts and CyclicLR consistently outperform basic decay strategies. The resulting accuracy landscape, contributed to the LEMUR nn-dataset, provides a practical reference for principled scheduler selection.

Policy-based approaches to Bayesian experimental design (BED) allow the learning of deep policy networks that adaptively make intelligent design decisions based on previously collected data. However, the training of such policies is often held back by a fundamental challenge: the double intractability of the expected information gain (EIG). This necessitates expensive or complex approximations that restrict the effort one can invest in optimising the policy itself. To address this, we show that the double intractability of the EIG can be isolated from the policy learning by first solving a score matching problem that is independent of the policy used, then using the learned score approximation to train the policy in a singly intractable manner. This turns the key multiplicative cost into an additive one and reduces the computational burden on the policy training itself, making it far cheaper to train the policy multiple times when needed, e.g. for architecture search, hyperparameter tuning, or avoiding local optima. In our experiments we train multiple competitive policies without inducing a multiplicative cost in likelihood evaluations, which can increase performance by allowing us to select the best policy even without performing hyperparameter or architecture searches.

In physically dominated machining processes, experimental datasets are small, expensive, and material-specific; in this regime, data curation, evaluation design, and the form of physics integration can matter as much as the learning algorithm. Using an abrasive waterjet milling dataset ($n{=}155$, Inconel,718), we make three methodological contributions. First, we separate physics-based data \emph{cleaning} from statistical \emph{curation} and treat the latter as competing modelling hypotheses rather than silent preprocessing. Second, we find that model rankings from a 15-point hold-out set can be unstable: the single-split winner drops from rank1 to rank7 under 10-fold cross-validation, while Gaussian Process (GP) variants occupy the top ranks. Third, we study a spectrum of physics integration levels and find that residual learning on a compact physics baseline is competitive for GP, yielding lower variance and an interpretable decomposition, but degrades tree-based models. Bayesian hyper parameter tuning improves parameter-sensitive baselines such as gradient boosting and SVR, yet harms multi-stage hybrid pipelines at this sample size. GP uncertainty intervals are approximately calibrated ($86\%$ empirical coverage at nominal $90\%$). The resulting picture is methodological: for small, expensive process datasets, our results suggest that, in this setting, reliable model comparison benefits from explicit curation hypotheses, robust evaluation, and careful choices about how physics enters the model.

This study presents a multi-fidelity framework for the systematic optimization of genetic algorithm (GA) hyperparameters. The framework integrates three fidelity levels: high-fidelity Fast Fourier Transform (FFT) homogenization for validation, a medium-fidelity 3D convolutional neural network surrogate for rapid property evaluation, and a low-fidelity Gaussian process (GP) surrogate within a Bayesian optimization (BO) framework to guide the hyperparameter search. Various acquisition functions are evaluated, with logNEI achieving the best performance by effectively accounting for the noise inherent in GA evaluations. The proposed framework identifies hyperparameter configurations that enable a 25-generation GA run to achieve elastic modulus values comparable to those obtained in a full 75-generation optimization. Furthermore, introducing a penalized BO objective significantly reduces the number of required lattices with only minor decreases in absolute achieved elastic modulus, revealing a practical trade-off between performance and the number of structures that must be evaluated. High-fidelity FFT validation verifies the effectiveness of the surrogate-driven optimization strategy. The optimized hyperparameters allow for rapid convergence, eliminate the need for lattice mutation, and reduce the overall computational cost by 24% (from 225 to 171 hours) while preserving mechanical performance. These results demonstrate the potential of multi-fidelity optimization as an efficient and practical approach for GA hyperparameter tuning and future experimental lattice design studies.

Logit-based watermarking is a widely used mechanism for identifying LLM generated content, yet its effectiveness is governed by a fundamental trade-off between detectability and semantic distortion. Existing analyses provide limited guidance for principled hyperparameter selection, leaving practical deployments reliant on heuristic tuning. In this work, we develop a power-calibrated statistical framework that establishes explicit quantitative relationships between watermark hyperparameters, detection power, and distortion. This characterization transforms watermark design into a guided optimization problem. Building on these results, we derive practical parameter selection procedures that achieve optimal tradeoffs under constraints. Extensive experiments across multiple language models and datasets validate the theory and demonstrate that the proposed framework consistently identifies Pareto-optimal points.

In deep learning for tabular data, efficient ensembles of multilayer perceptrons (MLPs) have recently emerged as effective and practical architectures. Existing methods of this kind use the same hyperparameters for all underlying MLPs, which requires hyperparameter tuning for achieving the best performance. In this work, we introduce TabPack, an efficient MLP ensemble with strong out-of-the-box performance and reduced reliance on traditional tuning. In a single run, TabPack samples and trains many MLPs with different hyperparameters efficiently in parallel and selects ensemble members on the fly during training. Thus, TabPack only requires specifying ranges from which to sample MLP hyperparameter rather than exact hyperparameter values, which naturally demands less precision for good performance. In experiments on medium-to-large public datasets, TabPack with default settings performs on par with extensively tuned prior methods, thus substantially reducing effort and compute resources needed to achieve competitive results on tabular tasks. Notably, running the default TabPack configuration on a modern MacBook took less time than tuning some baselines on an industry-grade GPU.

Model editing promises a fast, targeted way to correct post-deployment mistakes in medical vision-language models (VLMs) without costly retraining. However, existing multimodal model editing benchmarks focus on general-purpose tasks and do not reflect realistic clinical domain requirements and variability. To address this, we introduce M3Bench, a clinically grounded benchmark for multimodal model editing that evaluates whether an edit remains reliable, precise, and generalizable under the challenges of image and text variation, modality and protocol shifts, clinical knowledge composition, and temporal progression. M3Bench contains 16,276 questions spanning diverse anatomy, modalities, and specialties, and supports both single and sequential edits. By evaluating 4 representative editors across 6 medical and general VLMs, we find that no method excels across all criteria. Gradient-based editors achieve strong transfer but suffer from catastrophic locality violations, whereas memory-based methods preserve locality but lack compositional generality and exhibit high backbone-dependent hyperparameter sensitivity. We further attribute these failures to the latent space geometry of VLMs and how different editing methods shift its landscape. Overall, M3Bench establishes a rigorous clinical stress test for multimodal model editing and offers actionable guidance for safer post-deployment adaptation. The benchmark is publicly available at https://github.com/BioMed-AI-Lab-U-Michgan/M3Bench .

The performance of deep learning models crucially depends on the settings of hyperparameters like learning rate, initialization scale, and weight decay. Hyperparameter transfer aims to make near-optimal hyperparameter settings consistent across model scale, so that large models can be optimized by proxy tuning their smaller, cheaper-to-optimize counterparts. While transfer principles are well-studied in the context of dense neural networks in language and vision tasks, they remain comparatively under-explored for graph neural networks (GNNs). We develop and validate a transfer parameterization for GNNs trained with SGD, Adam, and AdamW. Through theoretical scaling analyses and controlled experiments, we show that the proposed parameterization yields stable feature updates, learning rate transfer, and improved performance as width and depth increase. For SGD, we identify graph-dependent first-layer correction factors and show that their use can accelerate early training in graphs with sparse bag-of-words inputs. For Adam, we explore how different message passing normalizations affect early- and late-training transfer behavior, illustrating the importance of message passing normalization and advocating for an associated hyperparameter. For AdamW, we adapt a parameterization that allows for the joint transfer of weight decay and learning rate. Together, these results provide a practical recipe for scaling GNNs across a variety of learning tasks and training scenarios.

Designing effective multi-objective Bayesian optimization (MOBO) algorithms requires balancing many interdependent design choices whose optimal configuration is problem-dependent and typically demands deep expertise. We extend the LLaMEA framework to MOBO, using large language models as mutation and crossover operators within evolutionary strategies to generate complete algorithm implementations, with SMAC hyperparameter optimization integrated into the evolutionary loop. Across nine evolutionary runs we generated approximately 900 algorithms and benchmarked them on twelve synthetic problems (ZDT, DTLZ, WFG) and three real-world engineering problems (RE), using a BoFire qParEGO implementation as a state-of-the-art Bayesian-optimization baseline. On the synthetic suite the strongest generated algorithm attains the highest mean normalized hypervolume (0.971, vs. 0.869 for qParEGO) while requiring roughly 60x less wall-clock time; a Friedman test with post-hoc analysis places the two in a single top-performing group, and per-problem tests find the generated algorithm significantly better than qParEGO on 7 of the 12 problems and never worse, matching state-of-the-art accuracy at an order-of-magnitude lower cost. On the three unseen real-world engineering problems a generated algorithm attains the best mean normalized hypervolume (0.985, vs. 0.971 for qParEGO)--significantly better than qParEGO on two of the three problems--at roughly 3.4x lower wall-clock cost, confirming that the gains transfer beyond the synthetic regime. LLM-driven evolutionary search can thus discover algorithm designs that achieve Pareto-efficient trade-offs difficult to reach through manual design.

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.

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.

Class imbalance poses a critical challenge in federated learning (FL), where underrepresented classes suffer from poor predictive performance yet cannot be addressed by standard centralized techniques due to privacy and heterogeneity constraints. We propose FedCGNM (Federated Class-Grouped Normalized Momentum), a client-side optimizer in FL that partitions classes into a small number of groups based on minimum within-group variance, maintains a momentum per group, normalizes each group momentum to unit length, and uses the summation of the normalized group momentums as an update direction. This design both equalizes gradient magnitude across majority and minority groups and mitigates the noise inherent in rare-class gradients. We further provide a theoretical convergence analysis explicitly accounting for time-varying resampling-rates. Additionally, to efficiently optimize these rates in small-client regimes, we introduce FedHOO, an X-armed-bandit (XAB) based algorithm that exploits federated parallelism that evaluates many combinations of two candidate rates per client at linear cost. Empirical evaluation on four public long-tailed benchmarks and a proprietary chip-defect dataset demonstrates that FedCGNM consistently outperforms baselines, with FedHOO yielding further gains in small-scale federations.

Federated learning (FL) research often depends on many small but consequential algorithmic choices: optimizer variants, server aggregation rules, local training schedules, normalization, regularization, and model architecture. These choices are expensive to explore manually and difficult to compare fairly when candidate changes can also alter the FL training or evaluation path. In this work, we present Auto-FL-Research (AFR), a constrained coding-agent workflow for FL algorithmic recipe search. Agents may propose and implement candidate training algorithms, including server aggregation rules, client update schedules, local objectives, and registered model variants, while task profiles fix the mutation surface, compute budget, communication contract, and final model evaluation. Each campaign records candidate scores, runtime, edited files, artifacts, and failure status. We evaluate AFR on five healthcare cross-silo FLamby tasks and on grouped-client profiles for the five fixed LEAF datasets plus the LEAF synthetic task. Five-seed repeat evaluations support gains on four FLamby tasks and five of six LEAF profiles, while also exposing seed-sensitive and search-selected failure cases. Same-budget controls show that several gains correspond to FL-recipe changes, whereas other improvements are recovered by fixed-surface scalar controls or fail under repeat or held-out evaluation. These mixed outcomes are part of the contribution: they show how agent-generated candidates can be separated into repeated FL mechanisms, fixed-surface tuning effects, and selected single-run artifacts.