Imbalanced problems are prevalent in various real-world scenarios and are extensively explored in classification tasks. However, they also present challenges for regression tasks due to the rarity of certain target values. A common alternative is to employ balancing algorithms in preprocessing to address dataset imbalance. However, due to the variety of resampling methods and learning models, determining the optimal solution requires testing many combinations. Furthermore, the learning model, dataset, and evaluation metric affect the best strategies. This work proposes the Meta-learning for Imbalanced Regression (Meta-IR) framework, which diverges from existing literature by training meta-classifiers to recommend the best pipeline composed of the resampling strategy and learning model per task in a zero-shot fashion. The meta-classifiers are trained using a set of meta-features to learn how to map the meta-features to the classes indicating the best pipeline. We propose two formulations: Independent and Chained. Independent trains the meta-classifiers to separately indicate the best learning algorithm and resampling strategy. Chained involves a sequential procedure where the output of one meta-classifier is used as input for another to model intrinsic relationship factors. The Chained scenario showed superior performance, suggesting a relationship between the learning algorithm and the resampling strategy per task. Compared with AutoML frameworks, Meta-IR obtained better results. Moreover, compared with baselines of six learning algorithms and six resampling algorithms plus no resampling, totaling 42 (6 X 7) configurations, Meta-IR outperformed all of them. The code, data, and further information of the experiments can be found on GitHub: https://github.com/JusciAvelino/Meta-IR.
Hyperparameter optimization (HPO) aims to identify an optimal hyperparameter configuration (HPC) such that the resulting model generalizes well to unseen data. As the expected generalization error cannot be optimized directly, it is estimated with a resampling strategy, such as holdout or cross-validation. This approach implicitly assumes that minimizing the validation error leads to improved generalization. However, since validation error estimates are inherently stochastic and depend on the resampling strategy, a natural question arises: Can excessive optimization of the validation error lead to overfitting at the HPO level, akin to overfitting in model training based on empirical risk minimization? In this paper, we investigate this phenomenon, which we term overtuning, a form of overfitting specific to HPO. Despite its practical relevance, overtuning has received limited attention in the HPO and AutoML literature. We provide a formal definition of overtuning and distinguish it from related concepts such as meta-overfitting. We then conduct a large-scale reanalysis of HPO benchmark data to assess the prevalence and severity of overtuning. Our results show that overtuning is more common than previously assumed, typically mild but occasionally severe. In approximately 10% of cases, overtuning leads to the selection of a seemingly optimal HPC with worse generalization error than the default or first configuration tried. We further analyze how factors such as performance metric, resampling strategy, dataset size, learning algorithm, and HPO method affect overtuning and discuss mitigation strategies. Our results highlight the need to raise awareness of overtuning, particularly in the small-data regime, indicating that further mitigation strategies should be studied.
Extended Stability Runge-Kutta (ESRK) methods are crucial for solving large-scale computational problems in science and engineering, including weather forecasting, aerodynamic analysis, and complex biological modelling. However, balancing accuracy, stability, and computational efficiency remains challenging, particularly for high-order, low-storage schemes. This study introduces a hybrid Genetic Algorithm (GA) and Reinforcement Learning (RL) approach for automated heuristic discovery, optimising low-storage ESRK methods. Unlike traditional approaches that rely on manually designed heuristics or exhaustive numerical searches, our method leverages GA-driven mutations for search-space exploration and an RL-inspired state transition mechanism to refine heuristic selection dynamically. This enables systematic parameter reduction, preserving fourth-order accuracy while significantly improving computational efficiency.The proposed GA-RL heuristic optimisation framework is validated through rigorous testing on benchmark problems, including the 1D and 2D Brusselator systems and the steady-state Navier-Stokes equations. The best-performing heuristic achieves a 25\% reduction in IPOPT runtime compared to traditional ESRK optimisation processes while maintaining numerical stability and accuracy. These findings demonstrate the potential of adaptive heuristic discovery to improve resource efficiency in high-fidelity simulations and broaden the applicability of low-storage Runge-Kutta methods in real-world computational fluid dynamics, physics simulations, and other demanding fields. This work establishes a new paradigm in heuristic optimisation for numerical methods, opening pathways for further exploration using Deep RL and AutoML-based heuristic search
The rapid growth of edge devices has driven the demand for deploying artificial intelligence (AI) at the edge, giving rise to Tiny Machine Learning (TinyML) and its evolving counterpart, Tiny Deep Learning (TinyDL). While TinyML initially focused on enabling simple inference tasks on microcontrollers, the emergence of TinyDL marks a paradigm shift toward deploying deep learning models on severely resource-constrained hardware. This survey presents a comprehensive overview of the transition from TinyML to TinyDL, encompassing architectural innovations, hardware platforms, model optimization techniques, and software toolchains. We analyze state-of-the-art methods in quantization, pruning, and neural architecture search (NAS), and examine hardware trends from MCUs to dedicated neural accelerators. Furthermore, we categorize software deployment frameworks, compilers, and AutoML tools enabling practical on-device learning. Applications across domains such as computer vision, audio recognition, healthcare, and industrial monitoring are reviewed to illustrate the real-world impact of TinyDL. Finally, we identify emerging directions including neuromorphic computing, federated TinyDL, edge-native foundation models, and domain-specific co-design approaches. This survey aims to serve as a foundational resource for researchers and practitioners, offering a holistic view of the ecosystem and laying the groundwork for future advancements in edge AI.
Multi-modal learning is a fast growing area in artificial intelligence. It tries to help machines understand complex things by combining information from different sources, like images, text, and audio. By using the strengths of each modality, multi-modal learning allows AI systems to build stronger and richer internal representations. These help machines better interpretation, reasoning, and making decisions in real-life situations. This field includes core techniques such as representation learning (to get shared features from different data types), alignment methods (to match information across modalities), and fusion strategies (to combine them by deep learning models). Although there has been good progress, some major problems still remain. Like dealing with different data formats, missing or incomplete inputs, and defending against adversarial attacks. Researchers now are exploring new methods, such as unsupervised or semi-supervised learning, AutoML tools, to make models more efficient and easier to scale. And also more attention on designing better evaluation metrics or building shared benchmarks, make it easier to compare model performance across tasks and domains. As the field continues to grow, multi-modal learning is expected to improve many areas: computer vision, natural language processing, speech recognition, and healthcare. In the future, it may help to build AI systems that can understand the world in a way more like humans, flexible, context aware, and able to deal with real-world complexity.
Foundation model fine-tuning faces a fundamental challenge: existing AutoML platforms rely on single optimisation strategies that explore only a fraction of viable hyperparameter configurations. In this white paper, We introduce Gradients, a decentralised AutoML platform that transforms hyperparameter optimisation into a competitive marketplace where independent miners compete to discover optimal configurations. Economic incentives align individual exploration with collective optimisation goals, driving systematic investigation of hyperparameter regions that centralised methods miss. We evaluate our approach across 180 controlled experiments spanning diverse model architectures (70M to 70B parameters) and task types. Gradients achieves an 82.8\% win rate against HuggingFace AutoTrain and 100\% against TogetherAI, Databricks, and Google Cloud, with mean improvements of 11.8\% and 42.1\% respectively. Complex reasoning and retrieval tasks show particularly strong gains of 30-40\%, whilst diffusion models achieve 23.4\% improvements for person-specific generation. These results demonstrate that competitive, economically-driven approaches can systematically discover superior configurations that centralised AutoML consistently miss.
Caco-2 permeability serves as a critical in vitro indicator for predicting the oral absorption of drug candidates during early-stage drug discovery. To enhance the accuracy and efficiency of computational predictions, we systematically investigated the impact of eight molecular feature representation types including 2D/3D descriptors, structural fingerprints, and deep learning-based embeddings combined with automated machine learning techniques to predict Caco-2 permeability. Using two datasets of differing scale and diversity (TDC benchmark and curated OCHEM data), we assessed model performance across representations and identified PaDEL, Mordred, and RDKit descriptors as particularly effective for Caco-2 prediction. Notably, the AutoML-based model CaliciBoost achieved the best MAE performance. Furthermore, for both PaDEL and Mordred representations, the incorporation of 3D descriptors resulted in a 15.73% reduction in MAE compared to using 2D features alone, as confirmed by feature importance analysis. These findings highlight the effectiveness of AutoML approaches in ADMET modeling and offer practical guidance for feature selection in data-limited prediction tasks.
Developing machine learning (ML) models requires a deep understanding of real-world problems, which are inherently multi-objective. In this paper, we present VirnyFlow, the first design space for responsible model development, designed to assist data scientists in building ML pipelines that are tailored to the specific context of their problem. Unlike conventional AutoML frameworks, VirnyFlow enables users to define customized optimization criteria, perform comprehensive experimentation across pipeline stages, and iteratively refine models in alignment with real-world constraints. Our system integrates evaluation protocol definition, multi-objective Bayesian optimization, cost-aware multi-armed bandits, query optimization, and distributed parallelism into a unified architecture. We show that VirnyFlow significantly outperforms state-of-the-art AutoML systems in both optimization quality and scalability across five real-world benchmarks, offering a flexible, efficient, and responsible alternative to black-box automation in ML development.
ZeroML is a new generation programming language for AutoML to drive the ML pipeline in a compiled and multi-paradigm way, with a pure functional core. Meeting the shortcomings introduced by Python, R, or Julia such as slow-running time, brittle pipelines or high dependency cost ZeroML brings the Microservices-based architecture adding the modular, reusable pieces such as DataCleaner, FeatureEngineer or ModelSelector. As a native multithread and memory-aware search optimized toolkit, and with one command deployability ability, ZeroML ensures non-coders and ML professionals to create high-accuracy models super fast and in a more reproducible way. The verbosity of the language ensures that when it comes to dropping into the backend, the code we will be creating is extremely clear but the level of repetition and boilerplate required when developing on the front end is now removed.
Hyperparameter optimization (HPO) is a critical yet challenging aspect of machine learning model development, significantly impacting model performance and generalization. Traditional HPO methods often struggle with high dimensionality, complex interdependencies, and computational expense. This paper introduces OptiMindTune, a novel multi-agent framework designed to intelligently and efficiently optimize hyperparameters. OptiMindTune leverages the collaborative intelligence of three specialized AI agents -- a Recommender Agent, an Evaluator Agent, and a Decision Agent -- each powered by Google's Gemini models. These agents address distinct facets of the HPO problem, from model selection and hyperparameter suggestion to robust evaluation and strategic decision-making. By fostering dynamic interactions and knowledge sharing, OptiMindTune aims to converge to optimal hyperparameter configurations more rapidly and robustly than existing single-agent or monolithic approaches. Our framework integrates principles from advanced large language models, and adaptive search to achieve scalable and intelligent AutoML. We posit that this multi-agent paradigm offers a promising avenue for tackling the increasing complexity of modern machine learning model tuning.
Medical Image Segmentation (MIS) includes diverse tasks, from bone to organ segmentation, each with its own challenges in finding the best segmentation model. The state-of-the-art AutoML-related MIS-framework nnU-Net automates many aspects of model configuration but remains constrained by fixed hyperparameters and heuristic design choices. As a full-AutoML framework for MIS, we propose Auto-nnU-Net, a novel nnU-Net variant enabling hyperparameter optimization (HPO), neural architecture search (NAS), and hierarchical NAS (HNAS). Additionally, we propose Regularized PriorBand to balance model accuracy with the computational resources required for training, addressing the resource constraints often faced in real-world medical settings that limit the feasibility of extensive training procedures. We evaluate our approach across diverse MIS datasets from the well-established Medical Segmentation Decathlon, analyzing the impact of AutoML techniques on segmentation performance, computational efficiency, and model design choices. The results demonstrate that our AutoML approach substantially improves the segmentation performance of nnU-Net on 6 out of 10 datasets and is on par on the other datasets while maintaining practical resource requirements. Our code is available at https://github.com/LUH-AI/AutonnUNet.
Existing AutoML systems have advanced the automation of machine learning (ML); however, they still require substantial manual configuration and expert input, particularly when handling multimodal data. We introduce MLZero, a novel multi-agent framework powered by Large Language Models (LLMs) that enables end-to-end ML automation across diverse data modalities with minimal human intervention. A cognitive perception module is first employed, transforming raw multimodal inputs into perceptual context that effectively guides the subsequent workflow. To address key limitations of LLMs, such as hallucinated code generation and outdated API knowledge, we enhance the iterative code generation process with semantic and episodic memory. MLZero demonstrates superior performance on MLE-Bench Lite, outperforming all competitors in both success rate and solution quality, securing six gold medals. Additionally, when evaluated on our Multimodal AutoML Agent Benchmark, which includes 25 more challenging tasks spanning diverse data modalities, MLZero outperforms the competing methods by a large margin with a success rate of 0.92 (+263.6\%) and an average rank of 2.28. Our approach maintains its robust effectiveness even with a compact 8B LLM, outperforming full-size systems from existing solutions.
Incremental learning is a machine learning paradigm where a model learns from a sequential stream of tasks. This setting poses a key challenge: balancing plasticity (learning new tasks) and stability (preserving past knowledge). Neural Architecture Search (NAS), a branch of AutoML, automates the design of the architecture of Deep Neural Networks and has shown success in static settings. However, existing NAS-based approaches to incremental learning often rely on expanding the model at every task, making them impractical in resource-constrained environments. In this work, we introduce SEAL, a NAS-based framework tailored for data-incremental learning, a scenario where disjoint data samples arrive sequentially and are not stored for future access. SEAL adapts the model structure dynamically by expanding it only when necessary, based on a capacity estimation metric. Stability is preserved through cross-distillation training after each expansion step. The NAS component jointly searches for both the architecture and the optimal expansion policy. Experiments across multiple benchmarks demonstrate that SEAL effectively reduces forgetting and enhances accuracy while maintaining a lower model size compared to prior methods. These results highlight the promise of combining NAS and selective expansion for efficient, adaptive learning in incremental scenarios.
Road accidents significantly threaten public safety and require in-depth analysis for effective prevention and mitigation strategies. This paper focuses on predicting accidents through the examination of a comprehensive traffic dataset covering 49 states in the United States. The dataset integrates information from diverse sources, including transportation departments, law enforcement, and traffic sensors. This paper specifically emphasizes predicting the number of accidents, utilizing advanced machine learning models such as regression analysis and time series analysis. The inclusion of various factors, ranging from environmental conditions to human behavior and infrastructure, ensures a holistic understanding of the dynamics influencing road safety. Temporal and spatial analysis further allows for the identification of trends, seasonal variations, and high-risk areas. The implications of this research extend to proactive decision-making for policymakers and transportation authorities. By providing accurate predictions and quantifiable insights into expected accident rates under different conditions, the paper aims to empower authorities to allocate resources efficiently and implement targeted interventions. The goal is to contribute to the development of informed policies and interventions that enhance road safety, creating a safer environment for all road users. Keywords: Machine Learning, Random Forest, Accident Prediction, AutoML, LSTM.
The Combined Algorithm Selection and Hyperparameter optimization (CASH) is a challenging resource allocation problem in the field of AutoML. We propose MaxUCB, a max $k$-armed bandit method to trade off exploring different model classes and conducting hyperparameter optimization. MaxUCB is specifically designed for the light-tailed and bounded reward distributions arising in this setting and, thus, provides an efficient alternative compared to classic max $k$-armed bandit methods assuming heavy-tailed reward distributions. We theoretically and empirically evaluate our method on four standard AutoML benchmarks, demonstrating superior performance over prior approaches.
This study investigated visual impairment complaints in a sample of 948 Acquired Brain Injury (ABI) patients using the DiaNAH dataset, emphasizing advanced machine learning techniques for managing missing data. Patients completed a CVS questionnaire capturing eight types of visual symptoms, including blurred vision and altered contrast perception. Due to incomplete data, 181 patients were excluded, resulting in an analytical subset of 767 individuals. To address the challenge of missing data, an automated machine learning (AutoML) approach was employed for data imputation, preserving the distributional characteristics of the original dataset. Patients were grouped according to singular and combined complaint clusters derived from the 40,320 potential combinations identified through the CVS questionnaire. A linear correlation analysis revealed minimal to no direct relationship between patient-reported visual complaints and standard visual perceptual function tests. This study represents an initial systematic attempt to understand the complex relationship between subjective visual complaints and objective visual perceptual assessments in ABI patients. Given the limitations of sample size and variability, further studies with larger populations are recommended to robustly explore these complaint clusters and their implications for visual perception following brain injury.
We present Noise-to-Meaning Recursive Self-Improvement (N2M-RSI), a minimal formal model showing that once an AI agent feeds its own outputs back as inputs and crosses an explicit information-integration threshold, its internal complexity will grow without bound under our assumptions. The framework unifies earlier ideas on self-prompting large language models, G\"odelian self-reference, and AutoML, yet remains implementation-agnostic. The model furthermore scales naturally to interacting swarms of agents, hinting at super-linear effects once communication among instances is permitted. For safety reasons, we omit system-specific implementation details and release only a brief, model-agnostic toy prototype in Appendix C.
Large language models (LLMs) have revolutionized natural language processing by solving a wide range of tasks simply guided by a prompt. Yet their performance is highly sensitive to prompt formulation. While automated prompt optimization addresses this challenge by finding optimal prompts, current methods require a substantial number of LLM calls and input tokens, making prompt optimization expensive. We introduce CAPO (Cost-Aware Prompt Optimization), an algorithm that enhances prompt optimization efficiency by integrating AutoML techniques. CAPO is an evolutionary approach with LLMs as operators, incorporating racing to save evaluations and multi-objective optimization to balance performance with prompt length. It jointly optimizes instructions and few-shot examples while leveraging task descriptions for improved robustness. Our extensive experiments across diverse datasets and LLMs demonstrate that CAPO outperforms state-of-the-art discrete prompt optimization methods in 11/15 cases with improvements up to 21%p. Our algorithm achieves better performances already with smaller budgets, saves evaluations through racing, and decreases average prompt length via a length penalty, making it both cost-efficient and cost-aware. Even without few-shot examples, CAPO outperforms its competitors and generally remains robust to initial prompts. CAPO represents an important step toward making prompt optimization more powerful and accessible by improving cost-efficiency.
Large Language Model (LLM)-based agents have demonstrated strong capabilities across a wide range of tasks, and their application in the medical domain holds particular promise due to the demand for high generalizability and reliance on interdisciplinary knowledge. However, existing medical agent systems often rely on static, manually crafted workflows that lack the flexibility to accommodate diverse diagnostic requirements and adapt to emerging clinical scenarios. Motivated by the success of automated machine learning (AutoML), this paper introduces a novel framework for the automated design of medical agent architectures. Specifically, we define a hierarchical and expressive agent search space that enables dynamic workflow adaptation through structured modifications at the node, structural, and framework levels. Our framework conceptualizes medical agents as graph-based architectures composed of diverse, functional node types and supports iterative self-improvement guided by diagnostic feedback. Experimental results on skin disease diagnosis tasks demonstrate that the proposed method effectively evolves workflow structures and significantly enhances diagnostic accuracy over time. This work represents the first fully automated framework for medical agent architecture design and offers a scalable, adaptable foundation for deploying intelligent agents in real-world clinical environments.
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.