As model sizes grow, finding efficient and cost-effective hyperparameter optimization (HPO) methods becomes increasingly crucial for deep learning pipelines. While multi-fidelity HPO (MF-HPO) trades off computational resources required for DL training with lower fidelity estimations, existing fidelity sources often fail under lower compute and memory constraints. We propose a novel fidelity source: the number of layers that are trained or frozen during training. For deep networks, this approach offers significant compute and memory savings while preserving rank correlations between hyperparameters at low fidelities compared to full model training. We demonstrate this in our empirical evaluation across ResNets and Transformers and additionally analyze the utility of frozen layers as a fidelity in using GPU resources as a fidelity in HPO, and for a combined MF-HPO with other fidelity sources. This contribution opens new applications for MF-HPO with hardware resources as a fidelity and creates opportunities for improved algorithms navigating joint fidelity spaces.
Neural networks are fundamental in artificial intelligence, driving progress in computer vision and natural language processing. High-quality datasets are crucial for their development, and there is growing interest in datasets composed of neural networks themselves to support benchmarking, automated machine learning (AutoML), and model analysis. We introduce LEMUR, an open source dataset of neural network models with well-structured code for diverse architectures across tasks such as object detection, image classification, segmentation, and natural language processing. LEMUR is primarily designed to provide a rich source of structured model representations and associated performance data, enabling the fine-tuning of large language models for AutoML applications. Leveraging Python and PyTorch, LEMUR enables seamless extension to new datasets and models while maintaining consistency. It integrates an Optuna-powered framework for evaluation, hyperparameter optimization, statistical analysis, and graphical insights. LEMUR VR extension enables the seamless deployment of models in virtual reality, optimizing their performance on resource-constrained devices. Providing tools for model evaluation, preprocessing, and database management, LEMUR supports researchers and practitioners in developing, testing, and analyzing neural networks. It offers an API that delivers comprehensive information about neural network models and their complete performance statistics with a single request, which can be used in experiments with code-generating large language models. The LEMUR and its plugins are accessible as open source projects under the MIT license at https://github.com/ABrain-One/nn-dataset, https://github.com/ABrain-One/nn-plots and https://github.com/ABrain-One/nn-vr.
This paper proposes a new method for hyperparameter optimization (HPO) that balances exploration and exploitation. While evolutionary algorithms (EAs) show promise in HPO, they often struggle with effective exploitation. To address this, we integrate a linear surrogate model into a genetic algorithm (GA), allowing for smooth integration of multiple strategies. This combination improves exploitation performance, achieving an average improvement of 1.89 percent (max 6.55 percent, min -3.45 percent) over existing HPO methods.
In stochastic multi-armed bandits, a major problem the learner faces is the trade-off between exploration and exploitation. Recently, exploration-free methods -- methods that commit to the action predicted to return the highest reward -- have been studied from the perspective of linear bandits. In this paper, we introduce a linear bandit setting where the reward is the output of a linear Gaussian dynamical system. Motivated by a problem encountered in hyperparameter optimization for reinforcement learning, where the number of actions is much higher than the number of training iterations, we propose Kalman filter Observability Dependent Exploration (KODE), an exploration-free method that utilizes the Kalman filter predictions to select actions. Our major contribution of this work is our analysis of the performance of the proposed method, which is dependent on the observability properties of the underlying linear Gaussian dynamical system. We evaluate KODE via two different metrics: regret, which is the cumulative expected difference between the highest possible reward and the reward sampled by KODE, and action alignment, which measures how closely KODE's chosen action aligns with the linear Gaussian dynamical system's state variable. To provide intuition on the performance, we prove that KODE implicitly encourages the learner to explore actions depending on the observability of the linear Gaussian dynamical system. This method is compared to several well-known stochastic multi-armed bandit algorithms to validate our theoretical results.
Hyperparameter optimization (HPO) is of paramount importance in the development of high-performance, specialized artificial intelligence (AI) models, ranging from well-established machine learning (ML) solutions to the deep learning (DL) domain and the field of spiking neural networks (SNNs). The latter introduce further complexity due to the neuronal computational units and their additional hyperparameters, whose inadequate setting can dramatically impact the final model performance. At the cost of possible reduced generalization capabilities, the most suitable strategy to fully disclose the power of SNNs is to adopt an application-oriented approach and perform extensive HPO experiments. To facilitate these operations, automatic pipelines are fundamental, and their configuration is crucial. In this document, the Neural Network Intelligence (NNI) toolkit is used as reference framework to present one such solution, with a use case example providing evidence of the corresponding results. In addition, a summary of published works employing the presented pipeline is reported as possible source of insights into application-oriented HPO experiments for SNN prototyping.
Medical image segmentation, particularly for brain tumor analysis, demands precise and computationally efficient models due to the complexity of multimodal MRI datasets and diverse tumor morphologies. This study introduces PSO-UNet, which integrates Particle Swarm Optimization (PSO) with the U-Net architecture for dynamic hyperparameter optimization. Unlike traditional manual tuning or alternative optimization approaches, PSO effectively navigates complex hyperparameter search spaces, explicitly optimizing the number of filters, kernel size, and learning rate. PSO-UNet substantially enhances segmentation performance, achieving Dice Similarity Coefficients (DSC) of 0.9578 and 0.9523 and Intersection over Union (IoU) scores of 0.9194 and 0.9097 on the BraTS 2021 and Figshare datasets, respectively. Moreover, the method reduces computational complexity significantly, utilizing only 7.8 million parameters and executing in approximately 906 seconds, markedly faster than comparable U-Net-based frameworks. These outcomes underscore PSO-UNet's robust generalization capabilities across diverse MRI modalities and tumor classifications, emphasizing its clinical potential and clear advantages over conventional hyperparameter tuning methods. Future research will explore hybrid optimization strategies and validate the framework against other bio-inspired algorithms to enhance its robustness and scalability.
TerraTorch is a fine-tuning and benchmarking toolkit for Geospatial Foundation Models built on PyTorch Lightning and tailored for satellite, weather, and climate data. It integrates domain-specific data modules, pre-defined tasks, and a modular model factory that pairs any backbone with diverse decoder heads. These components allow researchers and practitioners to fine-tune supported models in a no-code fashion by simply editing a training configuration. By consolidating best practices for model development and incorporating the automated hyperparameter optimization extension Iterate, TerraTorch reduces the expertise and time required to fine-tune or benchmark models on new Earth Observation use cases. Furthermore, TerraTorch directly integrates with GEO-Bench, allowing for systematic and reproducible benchmarking of Geospatial Foundation Models. TerraTorch is open sourced under Apache 2.0, available at https://github.com/IBM/terratorch, and can be installed via pip install terratorch.
This paper introduces HyperNOs, a PyTorch library designed to streamline and automate the process of exploring neural operators, with a special focus on hyperparameter optimization for comprehensive and exhaustive exploration. Indeed, HyperNOs takes advantage of state-of-the-art optimization algorithms and parallel computing implemented in the Ray-tune library to efficiently explore the hyperparameter space of neural operators. We also implement many useful functionalities for studying neural operators with a user-friendly interface, such as the possibility to train the model with a fixed number of parameters or to train the model with multiple datasets and different resolutions. We integrate Fourier neural operators and convolutional neural operators in our library, achieving state of the art results on many representative benchmarks, demonstrating the capabilities of HyperNOs to handle real datasets and modern architectures. The library is designed to be easy to use with the provided model and datasets, but also to be easily extended to use new datasets and custom neural operator architectures.
This paper investigates the critical role of hyperparameters in predictive multiplicity, where different machine learning models trained on the same dataset yield divergent predictions for identical inputs. These inconsistencies can seriously impact high-stakes decisions such as credit assessments, hiring, and medical diagnoses. Focusing on six widely used models for tabular data - Elastic Net, Decision Tree, k-Nearest Neighbor, Support Vector Machine, Random Forests, and Extreme Gradient Boosting - we explore how hyperparameter tuning influences predictive multiplicity, as expressed by the distribution of prediction discrepancies across benchmark datasets. Key hyperparameters such as lambda in Elastic Net, gamma in Support Vector Machines, and alpha in Extreme Gradient Boosting play a crucial role in shaping predictive multiplicity, often compromising the stability of predictions within specific algorithms. Our experiments on 21 benchmark datasets reveal that tuning these hyperparameters leads to notable performance improvements but also increases prediction discrepancies, with Extreme Gradient Boosting exhibiting the highest discrepancy and substantial prediction instability. This highlights the trade-off between performance optimization and prediction consistency, raising concerns about the risk of arbitrary predictions. These findings provide insight into how hyperparameter optimization leads to predictive multiplicity. While predictive multiplicity allows prioritizing domain-specific objectives such as fairness and reduces reliance on a single model, it also complicates decision-making, potentially leading to arbitrary or unjustified outcomes.
With the emerging trend of GPT models, we have established a framework called AutoML-GPT that integrates a comprehensive set of tools and libraries. This framework grants users access to a wide range of data preprocessing techniques, feature engineering methods, and model selection algorithms. Through a conversational interface, users can specify their requirements, constraints, and evaluation metrics. Throughout the process, AutoML-GPT employs advanced techniques for hyperparameter optimization and model selection, ensuring that the resulting model achieves optimal performance. The system effectively manages the complexity of the machine learning pipeline, guiding users towards the best choices without requiring deep domain knowledge. Through our experimental results on diverse datasets, we have demonstrated that AutoML-GPT significantly reduces the time and effort required for machine learning tasks. Its ability to leverage the vast knowledge encoded in large language models enables it to provide valuable insights, identify potential pitfalls, and suggest effective solutions to common challenges faced during model training.
This paper explores the application of bandit algorithms in both stochastic and adversarial settings, with a focus on theoretical analysis and practical applications. The study begins by introducing bandit problems, distinguishing between stochastic and adversarial variants, and examining key algorithms such as Explore-Then-Commit (ETC), Upper Confidence Bound (UCB), and Exponential-Weight Algorithm for Exploration and Exploitation (EXP3). Theoretical regret bounds are analyzed to compare the performance of these algorithms. The paper then introduces a novel framework, HyperArm Bandit Optimization (HABO), which applies EXP3 to hyperparameter tuning in machine learning models. Unlike traditional methods that treat entire configurations as arms, HABO treats individual hyperparameters as super-arms, and its potential configurations as sub-arms, enabling dynamic resource allocation and efficient exploration. Experimental results demonstrate HABO's effectiveness in classification and regression tasks, outperforming Bayesian Optimization in terms of computational efficiency and accuracy. The paper concludes with insights into the convergence guarantees of HABO and its potential for scalable and robust hyperparameter optimization.
In motion simulation, motion cueing algorithms are used for the trajectory planning of the motion simulator platform, where workspace limitations prevent direct reproduction of reference trajectories. Strategies such as motion washout, which return the platform to its center, are crucial in these settings. For serial robotic MSPs with highly nonlinear workspaces, it is essential to maximize the efficient utilization of the MSPs kinematic and dynamic capabilities. Traditional approaches, including classical washout filtering and linear model predictive control, fail to consider platform-specific, nonlinear properties, while nonlinear model predictive control, though comprehensive, imposes high computational demands that hinder real-time, pilot-in-the-loop application without further simplification. To overcome these limitations, we introduce a novel approach using deep reinforcement learning for motion cueing, demonstrated here for the first time in a 6-degree-of-freedom setting with full consideration of the MSPs kinematic nonlinearities. Previous work by the authors successfully demonstrated the application of DRL to a simplified 2-DOF setup, which did not consider kinematic or dynamic constraints. This approach has been extended to all 6 DOF by incorporating a complete kinematic model of the MSP into the algorithm, a crucial step for enabling its application on a real motion simulator. The training of the DRL-MCA is based on Proximal Policy Optimization in an actor-critic implementation combined with an automated hyperparameter optimization. After detailing the necessary training framework and the algorithm itself, we provide a comprehensive validation, demonstrating that the DRL MCA achieves competitive performance against established algorithms. Moreover, it generates feasible trajectories by respecting all system constraints and meets all real-time requirements with low...
Most of the fundamental, emergent, and phenomenological parameters of particle and nuclear physics are determined through parametric template fits. Simulations are used to populate histograms which are then matched to data. This approach is inherently lossy, since histograms are binned and low-dimensional. Deep learning has enabled unbinned and high-dimensional parameter estimation through neural likelihiood(-ratio) estimation. We compare two approaches for neural simulation-based inference (NSBI): one based on discriminative learning (classification) and one based on generative modeling. These two approaches are directly evaluated on the same datasets, with a similar level of hyperparameter optimization in both cases. In addition to a Gaussian dataset, we study NSBI using a Higgs boson dataset from the FAIR Universe Challenge. We find that both the direct likelihood and likelihood ratio estimation are able to effectively extract parameters with reasonable uncertainties. For the numerical examples and within the set of hyperparameters studied, we found that the likelihood ratio method is more accurate and/or precise. Both methods have a significant spread from the network training and would require ensembling or other mitigation strategies in practice.
E-commerce search optimization has evolved to include a wider range of metrics that reflect user engagement and business objectives. Modern search frameworks now incorporate advanced quality features, such as sales counts and document-query relevance, to better align search results with these goals. Traditional methods typically focus on click-through rate (CTR) as a measure of engagement or relevance, but this can miss true purchase intent, creating a gap between user interest and actual conversions. Joint training with the click-through conversion rate (CTCVR) has become essential for understanding buying behavior, although its sparsity poses challenges for reliable optimization. This study presents MOHPER, a Multi-Objective Hyperparameter Optimization framework for E-commerce Retrieval systems. Utilizing Bayesian optimization and sampling, it jointly optimizes both CTR, CTCVR, and relevant objectives, focusing on engagement and conversion of the users. In addition, to improve the selection of the best configuration from multi-objective optimization, we suggest advanced methods for hyperparameter selection, including a meta-configuration voting strategy and a cumulative training approach that leverages prior optimal configurations, to improve speeds of training and efficiency. Currently deployed in a live setting, our proposed framework substantiates its practical efficacy in achieving a balanced optimization that aligns with both user satisfaction and revenue goals.
The variability and biases in the real-world performance benchmarking of deep learning models for medical imaging compromise their trustworthiness for real-world deployment. The common approach of holding out a single fixed test set fails to quantify the variance in the estimation of test performance metrics. This study introduces NACHOS (Nested and Automated Cross-validation and Hyperparameter Optimization using Supercomputing) to reduce and quantify the variance of test performance metrics of deep learning models. NACHOS integrates Nested Cross-Validation (NCV) and Automated Hyperparameter Optimization (AHPO) within a parallelized high-performance computing (HPC) framework. NACHOS was demonstrated on a chest X-ray repository and an Optical Coherence Tomography (OCT) dataset under multiple data partitioning schemes. Beyond performance estimation, DACHOS (Deployment with Automated Cross-validation and Hyperparameter Optimization using Supercomputing) is introduced to leverage AHPO and cross-validation to build the final model on the full dataset, improving expected deployment performance. The findings underscore the importance of NCV in quantifying and reducing estimation variance, AHPO in optimizing hyperparameters consistently across test folds, and HPC in ensuring computational feasibility. By integrating these methodologies, NACHOS and DACHOS provide a scalable, reproducible, and trustworthy framework for DL model evaluation and deployment in medical imaging.
The impressive capabilities of Large Language Models (LLMs) across diverse tasks are now well-established, yet their effective deployment necessitates careful hyperparameter optimization. Through extensive empirical studies involving grid searches across diverse configurations, we discover universal scaling laws governing these hyperparameters: optimal learning rate follows a power-law relationship with both model parameters and data sizes, while optimal batch size scales primarily with data sizes. Our analysis reveals a convex optimization landscape for hyperparameters under fixed models and data size conditions. This convexity implies an optimal hyperparameter plateau. We contribute a universal, plug-and-play optimal hyperparameter tool for the community. Its estimated values on the test set are merely 0.09% away from the globally optimal LLM performance found via an exhaustive search. These laws demonstrate remarkable robustness across variations in model sparsity, training data distribution, and model shape. To our best known, this is the first work that unifies different model shapes and structures, such as Mixture-of-Experts models and dense transformers, as well as establishes optimal hyperparameter scaling laws across diverse data distributions. This exhaustive optimization process demands substantial computational resources, utilizing nearly one million NVIDIA H800 GPU hours to train 3,700 LLMs of varying sizes and hyperparameters from scratch and consuming approximately 100 trillion tokens in total. To facilitate reproducibility and further research, we will progressively release all loss measurements and model checkpoints through our designated repository https://step-law.github.io/
Hyperparameter optimization (HPO) is a billion-dollar problem in machine learning, which significantly impacts the training efficiency and model performance. However, achieving efficient and robust HPO in deep reinforcement learning (RL) is consistently challenging due to its high non-stationarity and computational cost. To tackle this problem, existing approaches attempt to adapt common HPO techniques (e.g., population-based training or Bayesian optimization) to the RL scenario. However, they remain sample-inefficient and computationally expensive, which cannot facilitate a wide range of applications. In this paper, we propose ULTHO, an ultra-lightweight yet powerful framework for fast HPO in deep RL within single runs. Specifically, we formulate the HPO process as a multi-armed bandit with clustered arms (MABC) and link it directly to long-term return optimization. ULTHO also provides a quantified and statistical perspective to filter the HPs efficiently. We test ULTHO on benchmarks including ALE, Procgen, MiniGrid, and PyBullet. Extensive experiments demonstrate that the ULTHO can achieve superior performance with simple architecture, contributing to the development of advanced and automated RL systems.
Bayesian Optimization (BO) is a well-established method for addressing black-box optimization problems. In many real-world scenarios, optimization often involves multiple functions, emphasizing the importance of leveraging data and learned functions from prior tasks to enhance efficiency in the current task. To expedite convergence to the global optimum, recent studies have introduced meta-learning strategies, collectively referred to as meta-BO, to incorporate knowledge from historical tasks. However, in practical settings, the underlying functions are often heterogeneous, which can adversely affect optimization performance for the current task. Additionally, when the number of historical tasks is large, meta-BO methods face significant scalability challenges. In this work, we propose a scalable and robust meta-BO method designed to address key challenges in heterogeneous and large-scale meta-tasks. Our approach (1) effectively partitions transferred meta-functions into highly homogeneous clusters, (2) learns the geometry-based surrogate prototype that capture the structural patterns within each cluster, and (3) adaptively synthesizes meta-priors during the online phase using statistical distance-based weighting policies. Experimental results on real-world hyperparameter optimization (HPO) tasks, combined with theoretical guarantees, demonstrate the robustness and effectiveness of our method in overcoming these challenges.
Automated Machine Learning (AutoML) has significantly advanced the efficiency of ML-focused software development by automating hyperparameter optimization and pipeline construction, reducing the need for manual intervention. Quantum Machine Learning (QML) offers the potential to surpass classical machine learning (ML) capabilities by utilizing quantum computing. However, the complexity of QML presents substantial entry barriers. We introduce \emph{AutoQML}, a novel framework that adapts the AutoML approach to QML, providing a modular and unified programming interface to facilitate the development of QML pipelines. AutoQML leverages the QML library sQUlearn to support a variety of QML algorithms. The framework is capable of constructing end-to-end pipelines for supervised learning tasks, ensuring accessibility and efficacy. We evaluate AutoQML across four industrial use cases, demonstrating its ability to generate high-performing QML pipelines that are competitive with both classical ML models and manually crafted quantum solutions.
Addressing sensor drift is essential in industrial measurement systems, where precise data output is necessary for maintaining accuracy and reliability in monitoring processes, as it progressively degrades the performance of machine learning models over time. Our findings indicate that the standard cross-validation method used in existing model training overestimates performance by inadequately accounting for drift. This is primarily because typical cross-validation techniques allow data instances to appear in both training and testing sets, thereby distorting the accuracy of the predictive evaluation. As a result, these models are unable to precisely predict future drift effects, compromising their ability to generalize and adapt to evolving data conditions. This paper presents two solutions: (1) a novel sensor drift compensation learning paradigm for validating models, and (2) automated machine learning (AutoML) techniques to enhance classification performance and compensate sensor drift. By employing strategies such as data balancing, meta-learning, automated ensemble learning, hyperparameter optimization, feature selection, and boosting, our AutoML-DC (Drift Compensation) model significantly improves classification performance against sensor drift. AutoML-DC further adapts effectively to varying drift severities.