General Grid Search Framework

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6 papers in the last four weeks, against 1 the four weeks before. 0.1% of all new papers.

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Latest papers 38

Oct 1, 2026cs.LG

Calibrating Prediction Timeliness Through Multi-Objective Hyperparameter Optimization for Remaining Useful Life Prediction

In predictive maintenance, early and late RUL prediction errors carry asymmetric consequences, yet hyperparameter optimization typically targets a single accuracy metric that treats both directions equally. This study treats the optimization objective itself as a design variable. Five architectures (MLP, LSTM, XGBoost, TCN, and Transformer) are evaluated under three regimes: single-objective maximization of

R^2

, single-objective minimization of the NASA scoring function, and a multi-objective formulation that jointly optimizes both criteria. The multi-objective search employs NSGA-II with Entropy-CRITIC weighting for Pareto selection. Seventy-five model-dataset-strategy combinations are assessed on the NASA C-MAPSS turbofan and BackBlaze hard-disk drive benchmarks. On C-MAPSS, all strategies achieve comparable accuracy (

R^2 \approx 0.89

), yet multi-objective optimization reduces directional imbalance by approximately 33%, improving calibration of early versus late predictions. Model rankings prove configuration-dependent, with simpler architectures frequently outperforming deeper temporal models. On BackBlaze, the objectives shift from complementary to conflicting, producing divergent Entropy-CRITIC weights and a substantial generalization gap (best

R^2 \approx 0.34

). These results demonstrate that the optimization objective materially shapes prognostic behavior and that multi-objective search provides a practical mechanism for calibrating prediction timeliness in RUL modeling.

Tugrul Cabir Hakyemez, Ener Uras Gokhan

Department of Management Information Systems Istanbul Bilgi University Istanbul, Turkey · Beştepe Koleji Ankara, Turkey

Useful Life Prediction General Grid Search Framework Multi-Objective Optimization Prognostics Short-Horizon Forecasting

Sep 27, 2026cs.LG

AutoHGNN: Robust and Efficient Neural Architecture Search for Hypergraph Neural Networks

Hypergraph neural networks have achieved significant success in recent years. However, manual architecture crafting is labor-intensive and often fails to capture complex, higher-order relations, making the automation of hypergraph neural network structure design crucial. To improve the automation and adaptability of hypergraph learning, this paper proposes AutoHGNN, a neural architecture search framework tailored for hypergraph neural networks. First, we introduce a Hyper-Interaction Module (HIM) into the search space to address the mismatch between conventional graph neural network designs and hypergraph data. Second, we propose Hypergraph Stable Topological Distance (HyperSTD) as a structural selection criterion to identify architectures that best preserve the intrinsic structural affinities of the original hypergraph during differentiable search. Extensive experiments on various benchmark datasets demonstrate that AutoHGNN consistently outperforms manually designed and automatically searched baselines in classification accuracy and time efficiency, proving that the discovered architectures are significantly more effective.

Sirui Li, Pietro Liò b, Xinsheng Li +2

Faculty of Electrical Engineering and Computer Science, Ningbo University, Ningbo, 315211, Zhejiang, China · Department of Computer Science and Technology, University of Cambridge, Cambridge, CB2 1TN, Cambridgeshire, United Kingdom

Hypergraphs Neural Architecture Search Gnn-Based Detectors General Grid Search Framework Neural Network

Sep 23, 2026cs.LG

Anomaly-Free Self-Optimization via AUC Bounds

Anomalies are rare, and anomalous data are often unavailable during development, making it difficult to determine which anomaly detection models and configurations will generalize to unseen anomalies. Recent approaches address this challenge by generating pseudo-anomalies and using bounds on the achievable area under the ROC curve (AUC) to select the optimal configuration from a finite set of candidates. Instead, we use the AUC bound as a differentiable, anomaly-free objective for directly optimizing continuous parameters of anomaly detection systems. We demonstrate this framework by optimizing ensemble weights and introducing a learnable score-rescaling mechanism that adapts pseudo-anomaly scores, enabling optimization beyond a predefined candidate set. Experiments across multiple datasets and embedding models show that AUC-bound optimization achieves significant performance gains over conventional model selection and prior development-set-based parameter selection. The results further show that direct optimization is less sensitive to the choice of pseudo-anomaly construction.

Kevin Wilkinghoff, Zheng-Hua Tan

Department of Electronic Systems, Aalborg University, Denmark · Pioneer Centre for AI, Denmark

Anomaly Score Graph Anomaly Detection Area Under The Receiver Operating Characteristic Curve General Grid Search Framework

Sep 17, 2026cs.CL

Evolution or Illusion? Rethinking Evaluation in LLM Evolutionary Search

LLM-driven evolutionary search finds programs by launching seeds and iterating each one. Papers report a single budget setting, usually one seed run for a fixed number of iterations, and rank methods from that one point. We show this is not enough. We evaluate three evolutionary search strategies on five optimization tasks, commonly used by papers in the genre to report results. We run the analysis over a full grid of seeds and iterations. Our findings suggest that the best way to split a fixed budget between more seeds (width) and more iterations (depth) changes with the strategy, the task, and the total budget. Furthermore, we observe that the ranking of strategies also changes with the budget. On one task the strategy that looks worst at one seed is best at forty seeds. On another the best number of iterations is well below the value common in practice, so extra depth wastes budget that more seeds would turn into score. We provide a measurement protocol that reports the seeds-by-iterations frontier and practical guidance for using it.

Tal Oved, Roi Pony, Oshri Naparstek +1

IBM Research

Evolutionary Search General Grid Search Framework Evolutionary Optimization Methods Token Budget Allocation Illusions

Sep 14, 2026cs.LG

Agentic Search Spaces for Tabular Machine Learning

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.

Renat Sergazinov, Artem Chistyakov, Sergey Pankevich +1

† Yandex ‡ HSE University

Tabular Learning General Grid Search Framework Large Language Model Agents Production Agentic Systems

Sep 7, 2026cs.CL

The Art of Hierarchical Competing Patterns: Gaussian Process Optimization of Hyphenation

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.

Ondřej Sojka, Petr Sojka

Faculty of Informatics, Masaryk University · Faculty of Informatics, Masaryk University, Brno, Czech Republic

General Grid Search Framework Prompt Optimization Gaussian Process Two-Sample Testing

Sep 1, 2026cs.LG

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 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.

Louis Abraham, Tuan-Anh Nguyen, Nicolas Devatine

Tiime Paris, France

General Grid Search Framework Agentic Optimization Bandits Optimal Regret Production Agentic Systems

Aug 5, 2026cs.NE

HPSO: Particle Swarm Optimization with Hypergraph-Based Topology

Particle swarm optimization (PSO) has been widely applied to solve complex optimization problems from real-world applications due to its efficient exploration of large solution spaces and the ability to converge towards optimal solutions without requiring gradient information. Common swarm topologies in standard PSO and its variants, e.g., Ring and Star, can be regarded as graphs, where each edge connects only two particles. Such topology structures allow direct interactions only between connected particle pairs, and thus often fail to directly capture the higher-order social relationships that are necessary for navigating complex search landscapes. Therefore, this article proposes a novel PSO variant termed Hypergraph-assisted Particle Swarm Optimization (HPSO). In HPSO, the topology of the particles in a swarm is modeled by a hypergraph, in which hyperedges are used to connect multiple particles. This allows multiple particles within a hyperedge to interact directly. Furthermore, an adaptive hypergraph updating strategy is designed to periodically reconstruct the topology based on cumulative average particle displacement, thereby maintaining swarm diversity throughout the evolutionary process. In the experiments, the effectiveness of HPSO is verified on the IEEE CEC'17 benchmark suite, and the results demonstrate that HPSO achieves promising performance across various types of functions. Furthermore, the ablation experiment demonstrates that HPSO has excellent search capabilities.

Wenbin Pei, Xi Luo, Bing Xue +2

School of Computer Science and Technology, Dalian University of Technology, Dalian, 116024, China · Key Laboratory of Social Computing and Cognitive Intelligence (Dalian University of Technology), Ministry of Education, China · Centre for Data Science and Artificial Intelligence & School of Engineering and Computer Science, Victoria University of Wellington, Wellington, 6140, New Zealand +1

Particle Swarm Optimization General Grid Search Framework Communication Topologies Swarms Topology

Jul 31, 2026cs.AI

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.

Tianyu Huai, Tingshuo Fan, Xinchi Chen +5

Shanghai Innovation Institute · East China Normal University · OpenMOSS +1

Agentic Benchmarks Agentic Optimization General Grid Search Framework Code Completion

Jul 30, 2026cs.LG

Search Strategies for Optimal Classification and Regression Trees

Optimal decision trees (ODTs) are compact, interpretable machine learning models that globally optimize a given objective, but their scalability remains challenging. While recent work has proposed a variety of search strategies to improve scalability, the precise contribution of each strategy remains unclear. To address this gap, we introduce a general algorithmic framework for ODTs that instantiates previously used search strategies and enables the definition of new ones. This provides a common lens through which to understand and compare different strategies, which we use to empirically investigate the effect of 18 search strategies. Compared to the state of the art, the best strategy in our evaluation achieves significantly better anytime performance for classification, and improves runtime by more than an order of magnitude for regression.

Jacobus G. M. van der Linden, Mim van den Bos, Emir Demirović

Delft University of Technology

Decision Trees General Grid Search Framework Model Selection Classifier Scalability

Jul 28, 2026cs.LG

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

Dário Passos

DeepLight Laboratory, Departamento de Física da Faculdade de Ciências e Tecnologia da Universidade do Algarve, 8005-139 Faro, Portugal

Convolutional Neural Networks General Grid Search Framework Infrared Prior Knowledge Integration

Jul 6, 2026cs.NE

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.

Georgios Laskaris, Reuben Brasher, Niki van Stein +3

Terra Quantum AG, Kornhausstrasse 25, 9000 St. Gallen, Switzerland · LIACS, Leiden University, Leiden, Netherlands

Multi-Objective Bayesian Optimization Algorithms General Grid Search Framework Evolutionary Optimization Methods Forge

Jul 1, 2026cs.NE

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.

Jinliang Xu, Liping Ma

independent researcher in Beijing, China · Department of Disease Control and Prevention, The Seventh Medical Center of Chinese PLA General Hospital, Beijing, China

Feature Selection General Grid Search Framework Classifier Mle-Bench Lite Hyperparameter Metabolic+1

Jul 1, 2026cs.LG

Scaling Laws for Grid-Based Approximate Nearest Neighbor Search in High Dimensions

Grid-based approaches to approximate nearest neighbor (ANN) search have been absent from modern scaling analyses. We present a systematic characterization of a multiprobe grid algorithm with respect to dataset size

N

and dimensionality

d

. Our experiments reveal a previously unreported

d

-scaling crossover on the GloVe embedding family, in which multiprobe grid search maintains an approximately constant dimensional scaling exponent while other graph-, tree-, and partitioning-based methods exhibit degrading throughput. The advantage comes with near-linear query scaling in

N

, but also with lower indexing cost than competing ANN methods. Our results suggest that grid-based methods such as multiprobe grid may be competitive in rebuild-heavy or high-dimensional settings where indexing cost and dimensional robustness dictate performance. More broadly, recent work has formalized self-attention as an ANN operation. Thus, the

N

- and

d

-scaling properties of ANN algorithms may guide cost analysis of efficient transformer architectures. Code is available at: https://github.com/weiz345/MultiProbeANN.

Matthew J Liu, Wei Hang Zheng, Vidhan Purohit +4

University of California, Berkeley · University of Toronto, St. George · Independent Researcher +1

Approximate Nearest-Neighbor Search Behavioral Embeddings Scaling Laws General Grid Search Framework

Jun 23, 2026cs.LG

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.

Taicheng Guo, Haomin Zhuang, Kehan Guo +4

University of Notre Dame United States

General Grid Search Framework Agentic Optimization Human-In-The-Loop LLM Inference Optimization Adaptive Optimizers Co-Design

Jun 22, 2026cs.LG

Solve for the Hyperparameter, Skip the Search: Kolmogorov-Optimal Scaling Laws for Spline Regression

Hyperparameter tuning almost always means search: fit the model at every value on a grid, score each by cross-validation, and keep the winner. For spline regression that search is unnecessary. The optimal resolution can be solved for in closed form, to the accuracy an exhaustive search reaches, at a fraction of the compute. Three ingredients make this possible: classical approximation theory pins the squared bias to a known power of the resolution G, exactly the Kolmogorov n-width of the smoothness class; the basis dimension is an explicit polynomial in G; and leave-one-out error follows from a single fit via the PRESS identity. Balancing the two known curves gives the minimizer analytically. We extend this calculus to many coordinates by replacing ambient input dimension with interaction order, the number of active low-order components in an ANOVA decomposition, yielding a scaling law in which the optimal resolution and error are power functions of the effective density (sample size per active component), with input dimension absent from the exponent. The law becomes an algorithm. KORE (Kolmogorov-optimal Order-aware Resolution Estimation) fits two pilot resolutions, solves a leverage-calibrated 2x2 system for the bias and noise scales, and evaluates the closed-form plug-in resolution with a tiny leave-one-out certificate: about a dozen fits instead of a full grid sweep, with a consistency guarantee as the sample grows. Across additive and sparse pairwise targets up to 80 input dimensions, KORE matches exhaustive 3-fold cross-validation and the full classical ladder (GCV, Mallows' Cp, AIC, BIC) while fitting roughly 8x fewer models; on 36 real tabular datasets it ranks first among 21 methods in accuracy per unit of compute, ahead of tuned boosters and kernel machines. When complexity lives in low interaction order, solving for the resolution beats searching for it.

Yong Yi Bay, Kathleen A. Yearick

PhD, University of Illinois at Urbana-Champaign

Kernel Ridge Regression General Grid Search Framework Splines Hyperparameter Spectral Representation Method Exponential Family+3

Jun 18, 2026cs.LG

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.

Fedor Buzaev, Dmitry Efremenko, Egor Bugaev +4

HSE University · 1HSE University · AXXX +1

Parametric Physics-Informed Neural Network General Grid Search Framework Neural Network Optimization Neural Network Genetic Algorithms Convergence

Jun 17, 2026cs.NE

Model Merging to Evolution: Parameter Space Exploration for Expert Models

Model merging integrates the capabilities of multiple expert models to create strong models for multiple tasks without additional training, thereby reducing computational resource requirements. However, existing methods operate within the convex combination space of expert models, failing to explore high-performance regions outside this space. This paper proposes the MERGEvolve framework, which unifies model merging and evolution within an evolution strategy by treating the merged model as the initialization for evolutionary exploration of the parameter space. During the merging phase, expert models act as deterministic sources to build a strong initial point. The evolution phase then explores the parameter space using random noise. Theoretical analysis shows that MERGEvolve explores regions outside the convex combination space. Extensive experiments on single-task and multi-task benchmarks demonstrate that MERGEvolve consistently achieves performance competitive with advanced model merging baselines. Ablation studies confirm that a high-quality initial point is critical for efficient exploration of the parameter space.

Chao Wang, Yuchen Guo, Zheng Tan +4

School of Artificial Intelligence, Xidian University, Xi’an, China · School of Computer Science, University of Birmingham, Birmingham, UK · Department of Computer Science and Engineering, Southern University of Science and Technology, Shenzhen, China +3

Continual Model Merging Multi--Task Learning General Grid Search Framework Evolutionary Optimization Methods

Jun 8, 2026cs.LG

Importance-Aware Scheduling for High-Dimensional Hyperparameter Optimization

Hyperparameter Optimization (HPO) is essential for building high-performing ML/DL models, yet conventional optimizers often struggle in high-dimensional spaces where evaluations are costly and progress is diluted across many low-impact variables. We propose Greedy Importance First (GIF), an importance-aware scheduling strategy that uses a small-sample warm start to estimate hyperparameter importance, forms importance-based groups, allocates trials proportionally, and retains a full-space fallback. We evaluate GIF under fixed evaluation budgets on five anisotropic analytic functions, Bayesmark, and NAS-Bench-301. On the higher-dimensional benchmarks, GIF reaches better incumbents with faster convergence than TPE, BOHB, Random Search, and Sequential Grouping. On Bayesmark, where the effective dimensionality is smaller, GIF remains competitive but the margins are smaller. Ablation studies show that importance estimation, proportional allocation, and the fallback step all contribute to the gains. We also verify that the HIA component recovers the intended anisotropy on the analytic benchmarks. These results suggest that GIF is a simple and plug-compatible way to improve sample efficiency in high-dimensional HPO.

Ruinan Wang, Ian Nabney, Mohammad Golbabaee

University of Bristol, Bristol, United Kingdom

General Grid Search Framework High-Dimensional Importance Schedulers Greedy Algorithm

Jun 3, 2026cs.CV

LLM-Guided ANN Index Optimization for Human-Object Interaction Retrieval

Retrieval systems underpin modern AI applications -- spanning visual search, recommendation engines, and multi-modal question answering. Modern multi-stage retrieval systems require the joint optimization of highly coupled parameters, yet traditional hyperparameter optimization (HPO) methods -- including Tree-structured Parzen Estimators (TPE) and Gaussian Process Bayesian Optimization -- rely on an independence assumption that fundamentally prevents them from navigating these coupled configuration spaces. We address this limitation with a phase-aware large language model (LLM) agent that conditions each proposal on its full optimization history, navigating the coupled parameter space across phase-partitioned exploration, exploitation, and fine-tuning stages. Evaluated on the HICO-DET human-object interaction retrieval benchmark using Intel VDMS (Visual Data Management System), our agent outperforms Optuna TPE by +33.3% and VDTuner by +34.2% under SIEVE (Safeguarded Index Evaluation of Vector-search Efficiency, a quality-constrained throughput metric), delivering a 15.3x throughput gain over UniIR. Validation across three benchmarks confirms that the agent's advantage grows with the degree of parameter coupling: +33.3% on HICO-DET (high coupling), methods converge within 1% on GLDv2 (moderate coupling) and within 3.6% on SIFT1M (near-independent control). Cross-system validation on Milvus confirms the optimizer ranks first on all three datasets without modification, demonstrating transferability across vector database management system (VDBMS) platforms.

Shahrzad Esmat, Chaunte W. Lacewell, Sameh Gobriel +2

Iowa State University · Intel Corporation

Retrievers General Grid Search Framework Neural Network Optimization

Jun 3, 2026cs.LG

BBOmix: A Tabular Benchmark for Hyperparameter Optimization of Unsupervised Biological Representation Learning

The rapid advancement of high-throughput sequencing has led to large, high-dimensional omics datasets. Deep unsupervised learning architectures, particularly Autoencoders (AEs), are increasingly used for dimensionality reduction and representation learning in this domain. However, AEs are highly sensitive to architectural choices and hyperparameters, and unsupervised optimization typically relies on reconstruction loss, which may be a poor proxy for downstream utility. Exhaustive hyperparameter optimization (HPO) is computationally expensive, leading researchers to frequently rely on suboptimal default configurations. To democratize access to large-scale unsupervised HPO research, we introduce

\textbf{BBOmix}

, the first open-source tabular benchmark for unsupervised representation learning on real-world biological data. Our benchmark includes 105,000 evaluations across four AE architectures and seven multi-omics modalities from the TCGA and SCHC datasets. We quantify the correlation between reconstruction loss and downstream task performance and provide an extensive evaluation of state-of-the-art single-fidelity, multi-fidelity, and transfer learning HPO methods, establishing a rigorous baseline for future research in unsupervised biological representation learning.

Luca Thale-Bombien, Jan Ewald, Ralf König +1

Center for Scalable Data Analytics and Artificial Intelligence (ScaDS.AI) Dresden/Leipzig, Leipzig University · ELLIS Institute Tübingen

General Grid Search Framework Multi-Omic Integration Representation Learning Autoencoder Architectures

Jun 3, 2026cs.LG

Provably Reduced Sample Cost in Prior-Guided Hyperparameter Optimization

Large-scale hyperparameter optimization (HPO) in automated machine learning (AutoML) consumes substantial computational resources, raising growing concerns about scalability and energy efficiency. Existing methods use prior information heuristically to accelerate both black-box and multi-fidelity settings, but they lack a characterization of how prior informativeness quantitatively reduces sample complexity. In this work, we provide the first distribution-dependent sample complexity bounds for multi-fidelity HPO with priors through the formal lens of fixed-budget best-arm identification. By modeling priors directly over arm means as configuration performance, we derive explicit, distribution-dependent error bounds that quantify the relationship between priors and evaluation budget. Our analysis shows that informative priors, which concentrate probability mass on near-optimal arms, yield reductions in the number of required evaluations, whereas baseline performance is recovered with uninformative or misleading priors. We conduct proof-of-concept experiments on a synthetic benchmark and on LCBench, a common multi-fidelity HPO benchmark for deep learning, to confirm our theoretical results, achieving up to 90% budget reduction while retaining solution quality. Together, our results provide a principled foundation for prior-guided and compute-efficient green AutoML.

Leona Hennig, Jasmin Brandt, Lukas Fehring +3

Institute of Artificial Intelligence Leibniz University Hanover, Germany · University of Bielefeld Bielefeld, Germany · Institute of Artificial Intelligence, Leibniz University Hanover & L3S Research Center Hanover, Germany

General Grid Search Framework Optimal Sample Complexity Prior Knowledge Integration Mle-Bench Lite

Jun 3, 2026cs.LG

Optuna Constrained Tree-Structured Parzen Estimator Is a Joint Density Generalization of c-TPE

Constrained hyperparameter optimization (HPO) is common in practice, yet Optuna's widely used constrained TPE lacks algorithmic analysis. While c-TPE proposes an expected constrained improvement (ECI) approach assuming independence between the objective and constraints, Optuna uses a single joint density over both. We show that Optuna's constrained TPE is joint c-TPE -- the same ECI acquisition function using a joint likelihood. We demonstrate joint c-TPE is invariant to constraint duplication whereas independent c-TPE degrades as the product accumulates duplicated factors. We outline practical tradeoffs between the formulations and directions for future study.

Shuhei Watanabe, Kaichi Irie

Independent Researcher · Kyoto University

General Grid Search Framework Constrained Optimization

Jun 3, 2026cs.LG

Hyperparameter Learning for Latent Factorization of Tensors for Representation Learning to Large-scale Dynamic Weighted Directed Network

Large-scale dynamic weighted directed networks (DWDNs) are widely used to model time-varying interactions among nodes. Latent factorization of tensors (LFT) extracts target knowledge from DWDNs via low-rank embedding. However, similar to many machine learning models, the performance of LFT heavily depends on the selection of hyperparameters. In practice, these parameters are often tuned manually or through grid search, which requires significant computational resources and human effort. Motivated by this challenge, this paper proposes an automated hyperparameter optimization framework based on Differential Evolution (DE) for LFT (DE-LFT). The proposed method integrates DE into the training process of the LFT model to automatically learn optimal regularization parameters

λ_1

,

λ_2

and

λ_3

. As a result, the model can adaptively search the hyperparameter space and improve prediction accuracy. Experimental results on four real-world datasets demonstrate that the proposed approach achieves lower MAE and RMSE compared with manually tuned baselines while reducing the need for extensive parameter tuning.

Yaqian Zhan, Jialan He, Tianzhu Chen

College of Computer and Information Science Southwest University Chongqing, China

General Grid Search Framework Tensor Decomposition Network Science Representation Learning Exploratory Factor Analysis

Jun 2, 2026cs.LG

ADAPTOOD: Uncertainty-Aware Fine-Tuning for Out-of-Distribution ECG Time Series Models

Data samples used for training often differ from those encountered during fine-tuning and deployment, and while ML models show promise, their performance remains limited when only small annotated datasets are available. Performance often degrades under distribution shifts caused by diverse sensors, populations, and application settings. Although pre-training helps, models frequently encounter out-of-distribution (OOD) data in real-world settings, leading to reduced robustness. Existing adaptation methods usually assume fixed distribution shifts and struggle when multiple types or severities occur. In particular, they overlook shift severity, for example treating adaptation to a large familiar dataset the same as adaptation to a small dataset with a new task, which limits generalisation. To address this, we propose ADAPTOOD, a novel framework that leverages data uncertainty to quantify distribution shift severity and guide fine-tuning for time series. This uncertainty measures how strongly samples from the target deployment distribution deviate from the pre-training distribution, providing a direct signal of OOD severity. Our framework combines this uncertainty with low-rank model updates and adaptive hyperparameter optimisation to improve adaptation. We show that ADAPTOOD achieves up to 7% higher accuracy and 12.9% higher precision than existing methods in OOD tasks, maintaining strong performance as distribution shift severity increases.

Sotirios Vavaroutas, Yu Yvonne Wu, Ali Etemad +1

University of Cambridge, UK · Dartmouth College, USA · Queen’s University, Canada

Out-Of-Distribution Electrocardiogram Foundation Models Distribution Shifts Time Series Input Uncertainties Model Fine-Tuning+2

Jun 2, 2026cs.LG

How Many Trees in a Random Forest? A Revisited Approach with Plateau Search and Optuna Integration

Hyperparameter optimization (HPO) for Random Forest faces a specific difficulty in tuning the number of trees: the predictive score typically improves monotonically with ensemble size, so standard methods such as Tree-structured Parzen Estimator (TPE) and Hyperband require a predefined search range and often drive the estimate toward its right boundary. Early-stopping strategies avoid fixing such a range, but can be sensitive to score noise and prone to premature stopping. To address this, we propose an integrated triplet-based plateau-search algorithm that removes the number of trees from the direct TPE search space and still exploits information accumulated across HPO trials. The method adaptively tracks a near-minimal sufficient ensemble size by monitoring relative changes in the out-of-bag (OOB) score across a triplet of forest sizes and shifting this triplet accordingly. This yields an automated and user-interpretable procedure based on a tolerance parameter. We also provide a theoretical analysis: we relate the proposed relative OOB-score criterion to the gap between the current and limiting scores, and derive an asymptotic variance estimate for the corresponding OOB-based absolute relative difference. Experiments show that the selected number of trees can differ substantially from the common heuristic: for most classical benchmark datasets it is smaller, whereas for some high-dimensional bioinformatics datasets, such as Arcene and Dorothea, it is larger. The source code and reproducible experiments are available at https://github.com/lange-am/rf_plateau_hpo.

Vadim Porvatov, Andrey Dukhovny, Andrey Lange

Sberbank, Moscow 117997, Russia · Skolkovo Institute of Science and Technology (Skoltech), Moscow 121205, Russia · Federal Research Center ‘‘Computer Science and Control" of Russian Academy of Sciences (FRC CSC RAS), Moscow 119333, Russia

Random Forest General Grid Search Framework Trees Forests

Jun 2, 2026cs.LG

Efficient Hyperparameter Optimization for LLM Reinforcement Learning

Reinforcement learning (RL) for large language models (LLMs) is highly sensitive to hyperparameter configurations, making hyperparameter optimization (HPO) essential yet computationally expensive. Existing multi-fidelity HPO methods remain inefficient for LLM RL due to the massive model scale and resource-intensive training cycles. In this paper, we propose Joint Fidelity Hyperparameter Optimization (JF-HPO), which simultaneously adapts both model size and training budget as fidelity. JF-HPO is empowered by: (i) it leverages a small proxy model of the target LLM for efficient training and evaluation in each HPO trial; (ii) it integrates carefully designed early-stopping strategies based on training dynamics; (iii) it introduces an efficient checkpointing mechanism to eliminate redundant computations. Compared with existing HPO methods, JF-HPO significantly improves the computational efficiency of each trial (up to 14.9 times), while achieving better or competitive predictive accuracy under the same time budget. Notably, compared with utilizing hyperparameter configurations from the VeRL Recipe, JF-HPO delivers performance improvements ranging from 5.8% to 111.6%.

Minping Chen, Bowen Xiao, Du Liang +2

1The Hong Kong University of Science and Technology (Guangzhou) · 3China United Network Communications Group · 2The Hong Kong University of Science and Technology

Large Language Model Reinforcement Learning General Grid Search Framework

Jun 1, 2026cs.CV

Why Not Hyperparameter-Friendly Optimisation? A Monotonic Adaptive Norm Rescaling Approach For Long-Tailed Recognition

Long-tailed recognition poses a significant challenge for deep learning. The two-stage decoupling paradigm, which separates representation learning from classifier retraining, offers a promising solution. During the classifier retraining stage, adaptive norm rescaling is a popular technique. It adjusts the per-class weight norms via parameter regularization, which inevitably introduces hyperparameters. However, many studies report that long-tailed recognition is sensitive to these hyperparameters, as their setup significantly impacts performance. In this paper, we first provide a class-conditional distribution perspective to support norm rescaling methods. Furthermore, we propose a simple but effective approach called Self-Adaptive Monotonic Normalization (SAMN). SAMN avoids the need for parameter regularization. It directly enforces monotonicity on per-class weight norms using the Pool Adjacent Violators Algorithm, making the method hyperparameter-friendly. SAMN is a universal strategy that integrates seamlessly with other methods for enhanced performance. Experiments on benchmark datasets demonstrate that our method significantly boosts long-tailed recognition performance, often achieving state-of-the-art results.

Shuo Zhang, Chenqi Li, Tingting Zhu

University of Oxford

Batch Normalization General Grid Search Framework Deep Learning

May 28, 2026cs.NE

Selection Hyper-heuristics Can Automatically Adjust the Learning Period to Optimally Solve Pseudo-Boolean Problems

The Random Gradient hyper-heuristic was recently shown to be able to learn the optimal neighbourhood size when optimizing the LeadingOnes benchmark via the Randomised Local Search (RLS) meta-heuristic. However, for this to happen, a learning period of a certain length

τ

had to be used, differently from classic hyper-heuristics, which change their behaviour based on the success of only the previous iteration. In this paper, we show how to automatically set this new parameter value, relieving the user from the non-trivial task of controlling this novel algorithm parameter. We prove that the resulting hyper-heuristic selects the optimal neighbourhood size in a

1-o(1)

fraction of the iterations and, consequently, optimises the LeadingOnes benchmark in the best possible time (apart from lower-order terms) achievable with these neighborhood sizes.

Benjamin Doerr, Pietro S. Oliveto, John Alasdair Warwicker

Laboratoire d’Informatique (LIX), CNRS, École Polytechnique, Institut Polytechnique de Paris,2026 Palaiseau, 91120, France · Department of Computer Science and Engineering, Southern University of Science and Technology, Shenzhen, 518055, China · School of Computing & Communications, Lancaster University Leipzig, Leipzig, 04109, Germany

General Grid Search Framework Large Neighborhood Search Heuristics Approximate Nearest-Neighbor Search Satisfiability

May 27, 2026cs.NE

Improving Evaluation of Recombination-based Cartesian Genetic Programming

Cartesian Genetic Programming has traditionally been using mutation as its main and often sole genetic operator to drive evolutionary search. Despite advancements in recent years, recombinationbased approaches have long been avoided, due to apparent lack of performance gains. This study examines two recently suggested recombination-based operators, subgraph crossover and discrete phenotypic recombination on SRBench, a benchmarking platform for symbolic regression. Using the implementations provided in the TinyverseGP framework, we perform hyperparameter optimisation of the respective representations with these two operators. Our work demonstrates that hyperparameter optimisation can lead to improvements in performance for recombination-based Cartesian Genetic Programming.

Duy Long Tran, Anja Jankovic, Marie Anastacio +2

Chair for AI Methodology, RWTH Aachen University Aachen, Germany

Genetic Algorithms Symbolic Regression General Grid Search Framework

May 19, 2026cs.LG

A Reproducible Log-Driven AutoML Framework for Interpretable Pipeline Optimization in Healthcare Risk Prediction

Accurate disease risk prediction is challenged by heterogeneous features, limited data, and class imbalance. This study presents yvsoucom-iterkit, a deterministic AutoML framework that models pipeline optimization as a configuration-level system with full reproducibility and traceable execution logs, enabling systematic analysis of component attribution, interactions, similarity, and cross-seed robustness. Experiments on the Pima Indians Diabetes and Stroke datasets across more than 18,000 pipeline configurations reveal a structured yet partially redundant search space, where performance is dominated by a small subset of interacting components. Ensemble models achieve stable performance, reaching a Weighted-F1 of 0.89 on Pima and 0.94 on Stroke. Macro-F1 reaches approximately 0.88 on Pima but drops to 0.6560 on Stroke due to severe imbalance. Cross-seed experiments show that ensembles reduce variance compared to single models. Friedman testing (

p < 0.05

) confirms significant ranking differences across configurations. Based on analysis of component attribution, interaction, and similarity, optimal configuration design reveals dataset-dependent behavior. For the Pima dataset, computational efficiency benefits from simplified search spaces where redundant components can be removed, with split ratio playing a key role. In contrast, the Stroke dataset requires enhanced imbalance-aware strategies, where RandomOverSampler improves Macro-F1 from 0.6560 to 0.6766. These findings demonstrate that effective AutoML optimization is achieved through optimal configuration design, where carefully constraining the search space to high-impact components can improve performance, stability, and interpretability while reducing unnecessary search complexity.

Rui Huang, Lican Huang

School of Basic Medicine, Hangzhou Normal University, No.2318, Yuhangtang Rd, Yuhang District, Hangzhou, 311121, Zhejiang, China. · Research Department, Hangzhou Domain Zones Technology Co.Ltd.,2026 200 Zhenhua Rd, West District, Hangzhou, 310030, Zhejiang, China.

Readmission Prediction General Grid Search Framework Balanced Learning

May 12, 2026cs.LG

Trust the Batch, On- or Off-Policy: Adaptive Policy Optimization for RL Post-Training

Reinforcement learning is structurally harder than supervised learning because the policy changes the data distribution it learns from. The resulting fragility is especially visible in large-model training, where the training and rollout systems differ in numerical precision, sampling, and other implementation details. Existing methods manage this fragility by adding hyper-parameters to the training objective, which makes the algorithm more sensitive to its configuration and requires retuning whenever the task, model scale, or distribution mismatch changes. This fragility traces to two concerns that current objectives entangle through hyper-parameters set before training begins: a trust-region concern, that updates should not move the policy too far from its current value, and an off-policy concern, that data from older or different behavior policies should influence the update only to the extent that it remains reliable. Neither concern is a constant to set in advance, and their severity is reflected in the policy-ratio distribution of the current batch. We present a simple yet effective batch-adaptive objective that replaces fixed clipping with the normalized effective sample size of the policy ratios. The same statistic caps the score-function weight and sets the strength of an off-policy regularizer, so the update stays close to the usual on-policy score-function update when ratios are nearly uniform, and tightens automatically when stale or mismatched data cause ratio concentration, while retaining a nonzero learning signal on high-ratio tokens. Experiments across a wide range of settings show that our method matches or exceeds tuned baselines, introducing no new objective hyper-parameters and removing several existing ones. The code is available at https://github.com/FeynRL-project/FeynRL.

Rasool Fakoor, Murdock Aubry, Nicholas Stranges +1

Boson AI

Off-Policy Learning Batch Regularization General Grid Search Framework

May 8, 2026cs.LG

CDS4RAG: Cyclic Dual-Sequential Hyperparameter Optimization for RAG

Retrieval-Augmented Generation (RAG) is sensitive to the vast hyperparameters of the retriever and generator, yet optimizing them using given queries is a challenging task due to the complex interactions and expensive evaluation costs. Existing algorithms are ineffective and slow in convergence, since they often treat RAG as a monolithic black box or only optimize partial hyperparameters. In this paper, we propose CDS4RAG, a framework that optimizes the full RAG hyperparameters using given queries via a new cyclic dual-sequential formulation. CDS4RAG is special in the sense that it distinguishes the hyperparameters of the retriever and generator, cyclically optimizing them in turn. Such a paradigm allows us to design fine-grained within-cycle budget provision and expedite the optimization via cross-cycle seeding when optimizing the generator. CDS4RAG is also an algorithm-agnostic framework that can be paired with diverse general algorithms. Through experiments on four common benchmarks and two backbone LLMs, we reveal that CDS4RAG considerably boosts the vanilla algorithms in 21/24 cases while significantly outperforming state-of-the-art algorithms in all cases with up to 1.54x improvements of generation quality and better speedup.

Pengzhou Chen, Tao Chen

School of Computer Science and Engineering, UESTC, Chengdu, China · IDEAS Lab, University of Birmingham, Birmingham, UK

Agentic Retrieval-Augmented Generation Systems General Grid Search Framework Search-Augmented Reasoning

Apr 18, 2026cs.LG

Towards Fully Parameter-Free Stochastic Optimization: Grid Search with Self-Bounding Analysis

Parameter-free stochastic optimization aims to design algorithms that are agnostic to the underlying problem parameters while still achieving convergence rates competitive with optimally tuned methods. While some parameter-free methods do not require the specific values of the problem parameters, they still rely on prior knowledge, such as the lower or upper bounds of them. We refer to such methods as partially parameter-free''. In this work, we target achieving fully parameter-free'' methods, i.e., the algorithmic inputs do not need to satisfy any unverifiable condition related to the true problem parameters. We propose a powerful and general grid search framework, named \textsc{Grasp}, with a novel self-bounding analysis technique that effectively determines the search ranges of parameters, in contrast to previous work. Our method demonstrates generality in: (i) the non-convex case, where we propose a fully parameter-free method that achieves near-optimal convergence rate, up to logarithmic factors; (ii) the convex case, where our parameter-free methods are competitive with strong performance in terms of acceleration and universality. Finally, we contribute a sharper guarantee for the model ensemble, a final step of the grid search framework, under interpolated variance characterization.

Yuheng Zhao, Yu-Hu Yan, Amit Attia +3

National Key Laboratory for Novel Software Technology, Nanjing University, China · School of Artificial Intelligence, Nanjing University, China · Tel Aviv University

Stochastic Optimization General Grid Search Framework Convergence

Mar 18, 2026cs.LG

DiscoGen: Procedural Generation of Algorithm Discovery Tasks in Machine Learning

Automating the development of machine learning algorithms has the potential to unlock new breakthroughs. However, our ability to improve and evaluate algorithm discovery systems has thus far been limited by existing task suites. They suffer from many issues, such as: poor evaluation methodologies; data contamination; and containing saturated or very similar problems. Here, we introduce DiscoGen, a procedural generator of algorithm discovery tasks for machine learning, such as developing optimisers for reinforcement learning or loss functions for image classification. Motivated by the success of procedural generation in reinforcement learning, DiscoGen spans billions of tasks of varying difficulty and complexity from a range of machine learning fields. These tasks are specified by a small number of configuration parameters and can be used to optimise algorithm discovery agents (ADAs). We present DiscoBench, a fixed, small subset of DiscoGen tasks for principled evaluation of ADAs. Finally, we propose a number of ambitious, impactful research directions enabled by DiscoGen, and demonstrate its use for ADA optimisation through scaling experiments for automated prompt tuning. DiscoGen is released open-source at https://github.com/AlexGoldie/discogen.

Alexander D. Goldie, Zilin Wang, Adrian Hayler +17

University of Oxford · University of California, Santa Barbara · University College London +1

Model Discovery Mle-Bench Lite General Grid Search Framework Search Algorithms Agentic Optimization Motion Generation+1

Feb 5, 2026cs.LG

Selecting Hyperparameters for Tree-Boosting

Tree-boosting is a widely used machine learning technique for tabular data. However, its out-of-sample accuracy is critically dependent on multiple hyperparameters. In this article, we empirically compare several popular methods for hyperparameter optimization for tree-boosting including random grid search, the tree-structured Parzen estimator (TPE), Gaussian-process-based Bayesian optimization (GP-BO), Hyperband, the sequential model-based algorithm configuration (SMAC) method, and deterministic full grid search using

59

regression and binary classification data sets. We find that the SMAC method clearly outperforms all the other considered methods on average, and it gives stable performance across a diverse collection of tabular data sets under a fixed tuning budget, which is relevant for users who cannot afford extensive manual trial-and-error tuning. We further observe that (i) a relatively large number of trials larger than

100

is typically required for accurate tuning, (ii) using default values for hyperparameters or a full search over a small grid often yields very inaccurate models, (iii) all considered hyperparameters can have a material effect on the accuracy of tree-boosting, i.e., there is no small set of hyperparameters that is more important than others, and (iv) choosing the number of boosting iterations using early stopping yields more accurate results compared to including it in the search space for regression tasks.

Floris Jan Koster, Fabio Sigrist

Seminar for Statistics, ETH Zurich, Switzerland

Gradient Boosted Decision Tree General Grid Search Framework Hyperparameter

Jan 7, 2024math.OC

Multi-Objective Hyperparameter Search via Damped Gauss--Newton Optimization

We study hyperparameter optimization (HPO) from a numerical-optimization perspective and propose a multi-objective damped Newton--Gauss--Newton search method. Rather than perturbing each hyperparameter separately or treating model evaluations as independent trials, the method uses performance changes between successive full hyperparameter vectors to construct an iterative secant approximation of the local sensitivity matrix. Each iteration therefore requires only one new full-vector model evaluation while jointly updating all optimized hyperparameters. A Tikhonov-regularized Gauss--Newton system stabilizes the update when the number of hyperparameters exceeds the number of performance objectives. The search is initialized from readily available empirical/default settings of the underlying learner, without requiring a separate initialization search. We evaluate four-dimensional XGBoost HPO on three public classification datasets against exhaustive grid search, random search, and tree-structured Parzen estimator (TPE) optimization. On Breast Cancer Wisconsin, the proposed method matches the best validation accuracy of a 320-configuration grid search with slightly better log loss and ROC--AUC. Across three datasets and three seeds, predictive performance remains competitive with random search and TPE while using substantially fewer search iterations. A supplementary proprietary eight-dimensional threshold-optimization case study further demonstrates joint multi-parameter optimization under competing performance targets and reveals non-monotonic, oscillatory trajectories that motivate damping and best-iterate selection. Overall, the results establish iterative secant sensitivity as an evaluation-efficient local alternative to exhaustive HPO.

Qinwu Xu, Yifan Jiang

General Grid Search Framework Gradient Boosted Decision Tree Neural Network Optimization Newton Gaussian Process High-Dimensional+1

Date pendingcs.NE

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.

Romain Claret, Michael O'Neill, Paul Cotofrei +1

University of Neuchâtel Neuchâtel, Switzerland · University College Dublin Dublin, Ireland

Neuroevolution General Grid Search Framework Evolutionary Search Mnist