Bandits in Prod: Hyperparameter Optimization at Inference Time

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 obtains the lowest cumulative regret across diverse OHPO settings, from tuning classical machine-learning models to configuring LLM-based agents.

Investigating Hyperparameter Optimization and Transferability for ES-HyperNEAT: A TPE Approach

Neuroevolution of Augmenting Topologies (NEAT) and its advanced version, Evolvable-Substrate HyperNEAT (ES-HyperNEAT), have shown great potential in developing neural networks. However, their effectiveness heavily depends on the selection of hyperparameters. This study investigates the optimization of ES-HyperNEAT hyperparameters using the Tree-structured Parzen Estimator (TPE) on the MNIST classification task, exploring a search space of over 3 billion potential combinations. TPE effectively navigates this vast space, significantly outperforming random search in terms of mean, median, and best accuracy. During the validation process, the best hyperparameter configuration found by TPE achieves an accuracy of 29.00\% on MNIST, surpassing previous studies while using a smaller population size and fewer generations. The transferability of the optimized hyperparameters is explored in logic operations and Fashion-MNIST tasks, revealing successful transfer to the more complex Fashion-MNIST problem but limited to simpler logic operations. This study emphasizes a method to unlock the full potential of neuroevolutionary algorithms and provides insights into the hyperparameters' transferability across tasks of varying complexity.

Constrained Hyperparameter Optimization for Streaming Data

Optimization of hyperparameters is a critical factor to obtain optimal model performance. While existing research has predominantly concentrated on batch-learning scenarios, addressing the complexities inherent in data streams presents a challenge. The deployment of sophisticated methodologies to manage data streams becomes highly important. Consequently, the capacity for self-adjusting hyperparameters during on-line learning phases emerges as a goal. Many hyperparameters exhibit constraints and are confined within bounded search spaces, rendering specific solutions unacceptable upon applying optimization operators. To solve this issue, employing boundary constraint- handling techniques becomes imperative to rectify invalid solutions. This paper presents strategies for effectively managing boundary constraints within constrained numerical optimization problems. Recent methodologies, including heuristic and evolutionary-based optimization, employ a "boundary" strategy, wherein values that surpass boundary thresholds for a given hyperparameter are realigned to the respective limits. Our study introduces four strategies to navigate boundary constraints in online optimization algorithms. Through empirical investigations conducted on established datasets, we demonstrate that adopting boundary strategies outperforms the "boundary" strategy.

Distributional Extrapolation for Interactions

Predicting combinatorial effects from limited-range observations is a fundamental challenge in many scientific domains, including drug discovery and hyperparameter optimization. We study combinatorial extrapolation, where training data consists of axis-aligned samples with only one active covariate, while test-time inputs involve multiple simultaneously active covariates. We introduce DExtrI, a method for extrapolating interaction effects beyond the support of the training data. We provide theoretical guarantees characterizing when such extrapolation is possible. Empirical results on synthetic and real-world datasets demonstrate that DExtrI successfully generalizes to unseen combinations of covariates. Our approach enables applications such as predicting previously untested drug combinations and improving the efficiency of hyperparameter optimization.

Many Optimizers But Only One Training Path: Repeated Resampling for Adaptive Optimizer Selection

An optimizer is usually chosen before training a deep neural network and then kept fixed. Treating optimizer choice as a hyperparameter could boost performance, but it requires several complete training runs and discards all but the winner. Repeated Optimizer Resampling (ROR) instead searches during one evolving run. Every $b$ epochs, each candidate optimizer scouts from the current model weights for $s$ epochs. The best scout continues for the remaining $b-s$ epochs, and that completed segment becomes the new incumbent if it improves the validation objective. This design allows the preferred optimizer to change as training progresses. We compare two variants of ROR on MNIST, Fashion-MNIST, and two motor insurance claim-count models. Nine fixed optimizers and both ROR variants are evaluated with the same ten seeds. One-epoch ROR uses 24\% to 35\% of the aggregate training needed to identify the best fixed optimizer exhaustively and remains close to that optimizer on all four tasks. These results support short scouting as a practical way to search over optimizers without completing every candidate run.

TRACE-CASH: Trial-History-Conditioned Reinforcement Learning for Adaptive Configuration Exploration in Time-Series CASH

Combined algorithm selection and hyperparameter optimization (CASH) searches a conditional space in which the selected model determines which hyperparameters are active. In time-series forecasting, temporal choices, chronological validation, and costly evaluations further complicate this search. Controlled comparisons of heterogeneous search methods under a shared time-series CASH (TS-CASH) evaluation protocol remain limited. Within this setting, we study TRACECASH, a task-local hybrid sequential optimizer combining grouped actor-critic candidate generation with fixed rules for model coverage, validation-guided exploitation, and exploration after stalled progress. A model actor proposes an initial forecasting model; three model-conditioned actors generate temporal, architectural, and training actions; and a modelspecific decoder constructs the configuration ultimately evaluated. We compare TRACE-CASH with six alternatives spanning random, Bayesian, evolutionary, multi-objective, and language-model-assisted search across 41 dataset-frequency task variants. TRACE-CASH has the lowest mean rank on both MASE and WQL. Descriptively, it also has the lowest window-averaged test-MASE rank in the predefined full and late windows. These results support the complete TRACECASH procedure as competitive among the evaluated methods.

On the Brittleness of Maximum Likelihood Estimation for Gaussian Process Hyperparameter Optimization

Machine learning (ML) has become an indispensable part of modern engineering design workflows. A crucial step in training an ML model is the selection of the loss function which can be systematically formulated via various techniques such as maximum likelihood estimation (MLE) and cross-validation . While MLE is one of the most popular, effective, and intuitive mechanisms for training ML models, it is brittle: if the assumptions underpinning it are not met, the trained ML model may generalize poorly. This brittleness affects even Gaussian processes (GPs) which are widely used in engineering design and are often (incorrectly) presumed to be very robust to overfitting. In this paper, we fundamentally evaluate the brittleness of MLE in the context of training GPs for probabilistic regression or classification tasks. We compare theoretically grounded metrics against MLE and propose practical solutions. Our extensive studies demonstrate the effectiveness of our solutions in downstream design tasks such as Bayesian optimization and provide a blueprint for practitioners to build accurate and robust GPs that can even outperform tabular foundation models in terms of prediction accuracy, uncertainty quantification, and inference cost. Our contributions are publicly available via GitHub at https://github.com/Bostanabad-Research-Group/GP-vs-TabPFN-vs-GPyTorch.

On Cross-Validation for Hyperparameter Optimization of Deep Learning Image Classifiers

Hyperparameter optimization (HPO) can materially affect the performance of deep learning (DL) image classifiers, but there is little empirical guidance on how to derive the validation signal that drives it, especially for the small sample sizes common in fields such as medical imaging. We compared three HPO protocols in terms of {\em absolute performance-estimation error} (AEE; the absolute difference between the winning configuration's validation AUROC and its test AUROC): fixed holdout (F), reshuffled holdout (R), and 5-fold cross-validation (C). The search space, sampler, training procedure, architecture, and test set were held identical across protocols. We evaluated the protocols on three public datasets spanning two regimes: binary medical imaging (RSNA pneumonia radiographs and binarized HAM10000 skin lesions) and 200-class natural imaging (Tiny ImageNet), across a range of development set sizes $n$ and two backbones (ResNet-18 on all datasets, Vision Transformer (ViT-S/16) on RSNA). On the medical datasets, every point estimate favored cross-validation over both holdout protocols, with reductions in AEE largest at small sample sizes and diminishing as $n$ increased. This pattern remained robust under conservative family-wise adjustment. On Tiny ImageNet, AEE was negligible under all three protocols. Test AUROC was generally similar among protocols. Fixed holdout had lower mean AEE than reshuffled holdout in 11 of 12 medical conditions, although this secondary finding was less uniformly supported. For small-sample medical image classification, we recommend cross-validation-based HPO when computational resources permit because it trades additional computation for a more reliable development-time estimate of subsequent test performance.

Out-Of-The-Loop Multi-Fidelity Bayesian Optimization

Black-box optimization is a ubiquitous problem in science and engineering, often dealing with expensive objective functions with cheaper lower-fidelity proxies available. Multi-fidelity Bayesian optimization (MF-BO) is a principled approach to this problem, leveraging correlations across different fidelities when querying the objective. However, for many important MF-BO tasks, the true highest-fidelity function is prohibitively expensive to be part of the optimization loop. Nevertheless, practitioners often have gold standard data (observations of the highest-fidelity function) obtained from previous experiments that might provide information for the current task. For instance, in molecular optimization, chemists often pick the top-$k$ candidate molecules using various computer simulations, and later reveal their true objective function values. In this work, we demonstrate the suboptimality of standard MF-BO algorithms in the real-world scenarios above, even under ideal assumptions. Next, we mitigate this problem by incorporating historical high-fidelity data accompanied by task descriptors---which can be explicitly given or extracted from unstructured metadata. We demonstrate the effectiveness of our methods on synthetic functions, as well as real-world problems in chemistry and hyperparameter optimization.

Agentic Bayesian Optimization through Surrogate-Augmented Autoresearch

Bayesian optimization (BO) has become the standard tool for sample-efficient optimization and owes its efficiency to uncertainty-aware search driven by generic statistical priors. Richer domain priors can improve BO in principle, but encoding them through tailored kernels or problem structure is difficult and rarely done in practice. LLMs can help sidestep this difficulty by making informal priors from natural language, code, and documentation directly available to the optimizer. However, existing LLM-based BO methods either insert the LLM into a fixed role (surrogate, acquisition proxy, or configuration interface) or hand it broad control, sacrificing the systematic exploration that makes BO reliable. We introduce agentic Bayesian optimization: a paradigm in which an LLM agent is the central decision maker in the BO loop while a Bayesian backend provides the uncertainty-aware optimization substrate. The agent configures the problem, queries the backend, selects and commits evaluations, and can revise the optimization strategy during the run by tightening bounds, switching acquisition functions, proposing targeted evaluations, or even reframing the problem following new instructions or observed evidence. We instantiate this idea in Sara, a surrogate-augmented autoresearch agent, and lenz, a modular BoTorch-based backend that the agent can inspect and modify through a structured interface. Across synthetic and real-world benchmarks, Sara preserves the reliability of state-of-the-art BO without prior knowledge, outperforms LLM-based baselines, and uses natural-language priors to improve beyond standard BO. We further demonstrate the practical value of agentic BO in dynamic settings, where Sara reconfigures the full optimization problem on the fly as requirements change, a capability not previously available in standard BO.

AgentHPOBench: A Benchmark For Evaluating LLM Agents as Sequential Hyperparameter Optimizers

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.

Efficient Heteroscedastic Bayesian Optimization for Risk-Aware AutoRL

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.

Using Data-Derived Priors to Guide CNN Architecture Design for NIR Chemometrics

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

Frequency-Based Reservoir computing

Reservoir computing has emerged as an efficient machine learning framework for predicting time series generated by dynamical systems. In contrast to other machine and deep learning approaches, a reservoir computing trains only the output layer via linear regression, leaving the reservoir (recurrent layer) untrained. This simplification makes reservoir computers easier to train and more amenable to experimentation. However, because current reservoirs consist of networks of randomly connected nodes and require the optimization of numerous hyperparameters, a framework that precisely explains how reservoir computing operates and how it can be optimized remains missing. Here, we propose a frequency-based reservoir inspired by the brain's oscillatory dynamics and its hierarchy of timescales. The frequency-based reservoir can be interpreted as an ensemble of independent oscillatory units, each processing a portion of the input's frequency content. This allows us to understand the reservoir's internal behavior by modeling it as a single unit driven by an external input. Borrowing from the theory of a nonlinear oscillator forced by complex periodic inputs, we found that units of the frequency-based reservoir selectively amplify and store specific input frequencies, which are then used for prediction. The frequency-based reservoir performs as well as or better than equivalent random reservoirs. Furthermore, the frequency-based approach can be optimized to improve short-term prediction, a property that random reservoirs lack. Finally, we show that the frequency-based reservoir can also predict complex spatiotemporal dynamics. Our results show that reservoir computing can be designed using brain properties and theoretical insights borrowed from the physics of forced nonlinear oscillators.

Formulation-Level Auto-Tuning for QUBO-Based Machine Learning: A Case Study Across Multiple Quantum-Inspired Annealers

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.

Systematic Evaluation of Learning Rate Scheduling Strategies Across Heterogeneous Architectures

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.

Beyond Heuristic Tuning: Power-Calibrated LLM Watermarking

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.

TabPack: Efficient Hyperparameter Ensembles for Tabular Deep Learning

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.

LLM-Driven Evolutionary Generation of Multi-Objective Bayesian Optimization Algorithms

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.

MMAO-Cls: Metabolic Multi-Agent Optimization for Joint Feature Selection and Classifier Tuning

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.

Evolutionary Hyperparameter Optimization to Find Lightweight CNN Models for Autonomous Steering

This research investigates the optimization of Convolutional and Dense Neural Networks (CNNs and DNNs) for autonomous steering using the (N+M) Evolution Strategy (ES) with the 1/5th success rule. The primary objective is to develop a lightweight CNN based model capable of real-time steering angle prediction, mimicking human driving behavior on predefined paths. The ES algorithm automates hyperparameter tuning, dynamically adjusting parameters such as filter sizes and layer configurations. Data collection encompasses driving scenarios recorded via the LTU ACTor autonomous driving platform, including variations in path direction and driving style. The very small dataset consists of timestamped images labeled with steering angles and pre-processed to focus on relevant visual information. Initial experiments involve training a baseline CNN model, which is then refined using ES to significantly reduce the size of the model while maintaining competitive predictive accuracy. The results highlight the viability of lightweight neural network architectures for real-time autonomous systems, striking a balance between computational efficiency and performance. This study not only advances research initiatives on the use of evolutionary algorithms for autonomous driving applications but also lays the foundation for the deployment of cost-effective and scalable solutions in self-driving technology.

Bilevel Optimization for Neural Architecture Search

Bilevel optimization has become an influential and widely adopted framework for addressing hierarchical optimization problems in machine learning, providing an effective approach to modeling the interaction between two levels of optimization, with applications such as hyperparameter tuning, meta-learning, adversarial training, and data poisoning. Neural Architecture Search (NAS), a subfield of hyperparameter optimization, is a prime example of a bilevel optimization problem, with architecture parameters optimized at the outer-level and network weights optimized at the inner level. This paper presents a structured overview of NAS through the lens of bilevel optimization. We categorize existing NAS approaches into two main classes: sampling-based methods, which search optimal architectures using different architecture samplers, and bilevel theory-based methods, which solve the architecture search problem using bilevel optimization principles. We further highlight our current research direction, wherein the bilevel NAS formulation is addressed through an auxiliary mathematical programming framework. This framework enables the systematic integration of second-order information from the model's training loss function and ensures the optimality of the model parameters while modifying architecture parameters. By simultaneously updating the architecture and model parameters along their respective optimal descent directions derived from the auxiliary mathematical program, these methods achieve more principled and theoretically consistent results. The same auxiliary program can also be used for simultaneous hyperparameter and model fine-tuning. A comparative analysis shows that bilevel theory-based approaches generally outperform sampling-based methods, both in accuracy and efficiency.

ASAP: Agent-System Co-Design for Wall-Clock-Centered Auto HPO Research for ML Experiments

Hyperparameter Optimization (HPO) is essential for maximizing machine learning model performance, and its core challenge is sample efficiency: finding strong configurations within a limited budget. Because every HPO tool relies on a surrogate prior that imparts its own inductive bias, individual tools struggle once problems become sufficiently diverse and drift from these priors. Motivated by the reasoning and generalization capabilities of LLMs, recent work has explored using LLMs for HPO and reports improved per-iteration performance. Yet these methods share two limitations with a common origin: they use the LLM as a single-tool replacement evaluated by iteration count. (i) Deployed in place of prior tools, the LLM is itself constrained by its pretraining objective to one family of inductive-biased proposals; this single-source setup still fails to handle the full diversity of problems. (ii) Per-iteration evaluation ignores that, in real runs, LLM inference or tool execution is paid serially on top of model evaluation every round, so iteration-count gains do not translate into end-to-end wall-clock gains. We present ASAP, an agent-system co-design that addresses both limitations. On the agent side, ASAP uses the LLM to integrate a diverse pool of inductive-biased optimizers and to select among their proposals each round. On the system side, ASAP re-architects the loop to reduce end-to-end wall-clock while preserving regret quality: a prefix-stable prompt maximizes KV-cache reuse across rounds; speculation parallelism hides the remaining LLM and tool latency under model evaluation via a relative-error accept test; and a Self-Tuner adapts the speculation threshold from execution logs off the critical path. Extensive experiments on diverse modern HPO tasks show that ASAP consistently outperforms baselines, underscoring the value of tool integration and agent-system co-design.

Leveraging AutoML for Sustainable Deep Learning: A Multi-Objective HPO Approach on Deep Shift Neural Networks

Deep Learning (DL) has advanced various fields by extracting complex patterns from large datasets. However, the computational demands of DL models pose environmental and resource challenges. Deep Shift Neural Networks (DSNNs) present a solution by leveraging shift operations to reduce computational complexity at inference. Compared to common DNNs, DSNNs are still less well understood and less well optimized. By leveraging AutoML techniques, we provide valuable insights into the potential of DSNNs and how to design them in a better way. We focus on image classification, a core task in computer vision, especially in low-resource environments. Since we consider complementary objectives such as accuracy and energy consumption, we combine state-of-the-art multi-fidelity (MF) hyperparameter optimization (HPO) with multi-objective optimization to find a set of Pareto optimal trade-offs on how to design DSNNs. Our approach led to significantly better configurations of DSNNs regarding loss and emissions compared to default DSNNs. This includes simultaneously increasing performance by about 20% and reducing emissions, in some cases by more than 60%. Investigating the behavior of quantized networks in terms of both emissions and accuracy, our experiments reveal surprising model-specific trade-offs, yielding the greatest energy savings. For example, in contrast to common expectations, quantizing smaller portions of the network with low precision can be optimal with respect to energy consumption while retaining or improving performance. We corroborated these findings across multiple backbone architectures, highlighting important nuances in quantization strategies and offering an automated approach to balancing energy efficiency and model performance.

Gradient-Descent Steps to Success over Mean Accuracy: A Paradigm Shift for ML

Traditional evaluation of machine learning (ML) models typically focuses on achieving the maximum possible accuracy irrespective of the computational cost. In this article, we propose a paradigm shift towards evaluating performance based on computational effort-explicitly defined here as the total number of gradient descent steps required to reach an acceptable level of accuracy with high probability. Building upon the concept of computational effort originally introduced by Koza for Genetic Programming, we extend this metric to any ML model trained via gradient descent. Furthermore, we demonstrate that minimising this effort acts as a novel form of Automatic Machine Learning (AutoML). By evaluating it across 11 diverse ML models and five standard classification datasets, we uncover significant insights into the dynamics of gradient-based learning. Our findings reveal that optimal hyper-parameters consistently favour unusually large learning rates. Crucially, we demonstrate that the rapid, aggressive landscape traversal enabled by these large rates not only promotes generalisation-as seen in phenomena like superconvergence-but also statistically minimises the expected computational effort for training. Furthermore, we identify distinct phase transitions in the optimal search strategy: while a single training run suffices for lower accuracy targets, reaching a model's performance limit requires a dramatic shift towards conducting numerous independent, short restarts. Finally, we illustrate how this effort-based paradigm provides a robust framework for model selection, allowing practitioners to choose optimal algorithms based on the difficulty of a problem as perceived by different models for a given target accuracy, or to maximise the achievable accuracy for a fixed budget of gradient descent steps.

When Is an LLM Worth It for Hyperparameter Optimization? A Budget-Matched Study on Tabular Data Finds the Warm-Start Is a Default Configuration, Not the Model

Large language models (LLMs) have been proposed as hyperparameter-optimization (HPO) advisors that "warm-start" search from prior knowledge, proposing strong configurations in very few evaluations. We test that claim under a budget-matched, multi-seed protocol on eight PMLB tabular benchmarks, comparing an LLM advisor (LLM-OptFlow) against four classical baselines (random search, Optuna-TPE, Gaussian-process Bayesian optimization, and successive halving) over one shared search space, with paired tests and bootstrap 95% CIs across 8 x 5 = 40 (task, seed) units. The finding is cautionary. The advisor's strong first point is not an LLM output at all: like prior LLM-HPO systems the loop is seeded with a fixed default configuration, evaluated before any model call, which alone reaches 88.7% mean best-CV, identical to within 0.01 pp across all seven advisor models tested. The LLM's own proposals add only +0.40 pp of cross-validation accuracy over that seed and nothing on held-out test (LLM-Default = -0.01 pp, p = 0.92). When the same seed is granted to classical search, the apparent lead collapses: against seeded random search it leads by +0.20 pp at 2 evaluations, is tied by 5, and is behind by 12 (-0.37 pp). Without the seed, classical search ties the advisor by 12 evaluations and beats it by 40 (+0.6 to +0.8 pp, p <= 1e-4). Two LLM-specific behaviors survive: a single-task exploration failure (vehicle), and a rule-based confidence filter that removes ~33% of wasted compute without changing accuracy. The recommendation is deflationary: on tabular HPO, seed classical search with a sensible default; an LLM advisor adds no measurable generalization benefit and is overtaken within a handful of evaluations. We release the harness and a script that reproduces every statistic.

Comparative Evaluation of Machine Learning and Deep Learning Models for Wound-Rotor Synchronous Motor Performance Prediction

Wound rotor synchronous motors have emerged as a strong alternative that eliminates dependence on REEs. However, WRSM design requires the simultaneous optimization of numerous geometric and electromagnetic parameters, and the high computational cost of conventional finite element analysis severely limits the rapid exploration of the large parameter space. Although there are machine-learning-based surrogate modeling studies in the literature, they generally compare only a limited number of models, exclude deep learning architectures, and do not provide a comprehensive benchmark specific to WRSM. In this study, the performance of a total of eight machine learning and deep learning models from four different algorithmic families was systematically compared for the prediction of WRSM torque and motor efficiency. On a dataset of 3351 samples generated using Latin Hypercube Sampling in the Motor-CAD simulation environment, each model was trained with 10 different random seed values and tuned via Optuna hyperparameter optimization. Different from the existing literature, this study jointly offers a broad model spectrum including recent deep learning architectures such as FT Transformer, a multi-seed reproducibility protocol, and a Pareto analysis of the computational cost-accuracy trade-off. The results revealed that neural-network-based models systematically outperform tree-based models. The FT-Transformer model achieved the highest single-model accuracy with R^2 = 0.9928, producing predictions in 0.33 milliseconds and thus obtaining several orders of magnitude speedup compared to FEA. Model performances were evaluated in a multidimensional manner using R^2, MAE, RMSE, and MAPE metrics.

Evolutionary Two-Stage Hyperparameter Optimization Strategies for Physics-Informed Neural Networks

Physics-Informed Neural Networks (PINNs) solve Partial Differential Equations (PDEs) by embedding physical laws into neural network training. However, their performance suffers from unstable convergence, training plateaus, and strong sensitivity to architectural and optimization hyperparameters due to the highly non-convex and multi-term structure of the physics-informed loss. In this setting, the outer-loop hyperparameter search is a noisy and black-box optimization problem over heterogeneous parameters, where classical local or gradient-based strategies are easily trapped in suboptimal regions. Evolutionary algorithms, with their population-based exploration and ability to handle mixed, non-differentiable search spaces, provide a more robust mechanism for discovering promising configurations. We propose and investigate a two-stage approach based on evolutionary algorithms that combines exploration and exploitation parts of PINNs training to improve solution accuracy and robustness under fixed computational budgets. In the first stage, we perform low-fidelity training runs with truncated epochs to rapidly screen candidate configurations, treating hyperparameter selection as a black-box outer-loop problem. In the second stage, only the most promising candidates are fully trained with standard gradient-based optimizers to refine the solution. Evaluated on three popular problems, namely Advection, Klein-Gordon and Helmholtz equations, our method consistently outperforms standard training and achieves significantly lower mean error within constrained computational resources.

Small Experiments, Cheaper Decisions: A Case Study in Staged Promotion for Micro-Pretraining

Short pretraining runs can reduce experimental cost, but they can also over-promote configurations that only look strong at tiny budgets. We study an auditable staged-promotion protocol for a fixed micro-pretraining runner on two heterogeneous host blocks: Windows A100 and Linux L40S. Starting from twelve prior-screened configurations, we use staged budgets of 2 minutes, 5 minutes, 10 minutes, 60 minutes, and 12 hours, with frozen promotion rules before expensive continuations. The early screens are intentionally treated as unstable: the 5- and 10-minute rankings are host-sensitive, and the eventual 12-hour top-ranked condition is not the mean-best condition at the replicated 10-minute gate. Because seed ranges differ across stages, these changes are operational promotion evidence, not within-seed curves. A replicated 60-minute gate keeps the Staged Factorial Screening bridge reference in the promoted set, where it ranks first in all four 60-minute host-seed cells. In the final 12-hour confirmation package, the bridge condition ranks first in all four host-seed cells across two seeds; the greedy comparator does not meet the frozen 0.010 val_bpb near-equivalence rule; and the cheaper d8/ar48 (depth-8, aspect-48) sentinel does not meet the frozen 0.020 mean-gap rule. The executed 12-hour branch spends 144 GPU-hours, and the full staged protocol records 169.2 training GPU-hours including screening stages. Continuing all four 60-minute candidates would spend 192 GPU-hours, while continuing all nine replicated 10-minute candidates would spend 432 GPU-hours. The latter numbers are accounting counterfactuals for unrun continuations, not evidence that skipped candidates could not have overtaken the reference. The result is a bounded cost-allocation finding, not a claim of global optimality, capacity-normalized superiority, or superiority over adaptive hyperparameter optimization methods.

A Systematic Approach for Selecting Trajectories for Data Augmentation

Trajectory data augmentation is a promising approach to mitigate data scarcity in machine learning applications, but its utility has been limited by the complexity of preserving spatio-temporal coherence. Although prior work demonstrated the viability of geometric perturbation, it relied on naive random selection, leaving a critical gap in understanding which trajectories should be augmented for maximal benefit. This thesis addresses this gap by developing a systematic and scalable framework to evaluate five systematic selection strategies: Outlierness, Diversity, Representativeness, Uncertainty, and Random selection. These strategies were rigorously tested across four datasets covering animal behavior (Foxes and Starkey), maritime traffic (AIS), and urban traffic (Car) using a suite of linear and non-linear machine learning models. As part of this evaluation, an Optuna-based hyperparameter optimization loop was integrated to empirically identify the best-performing augmentation parameters for each dataset within the explored search space. The results indicate that, while systematic selection is not a universal solution, it offers distinct advantages over the random baseline. Systematic strategies, particularly Outlierness and Uncertainty, demonstrated higher stability and were less prone to performance degradation observed with random sampling in dense datasets. However, the findings also reveal that the value of augmentation is strictly conditional. Visual analysis via UMAP demonstrates that while systematic augmentation successfully repairs topological fragmentation in sparse datasets, it can act as a corrupting noise signal in high-quality, dense datasets. Furthermore, the study identified physical limitations in high-velocity domains, where standard perturbation techniques lead to divergence in feature space...