Specialized Multi-Task Optimizers (SMTOs) balance task learning in Multi-Task Learning by addressing issues like conflicting gradients and differing gradient norms, which hinder equal-weighted task training. However, recent critiques suggest that equally weighted tasks can achieve competitive results compared to SMTOs, arguing that previous SMTO results were influenced by poor hyperparameter optimization and lack of regularization. In this work, we evaluate these claims through an extensive empirical evaluation of SMTOs, including some of the latest methods, on more complex multi-task problems to clarify this behavior. Our findings indicate that SMTOs perform well compared to uniform loss and that fixed weights can achieve competitive performance compared to SMTOs. Furthermore, we demonstrate why uniform loss perform similarly to SMTOs in some instances. The code will be made publicly available.
Reinforcement learning (RL) algorithms are increasingly used to solve the optimal power flow (OPF) problem. Yet, the question of how to design RL environments to maximize training performance remains unanswered, both for the OPF and the general case. We propose a general approach for automated RL environment design by utilizing multi-objective optimization. For that, we use the hyperparameter optimization (HPO) framework, which allows the reuse of existing HPO algorithms and methods. On five OPF benchmark problems, we demonstrate that our automated design approach consistently outperforms a manually created baseline environment design. Further, we use statistical analyses to determine which environment design decisions are especially important for performance, resulting in multiple novel insights on how RL-OPF environments should be designed. Finally, we discuss the risk of overfitting the environment to the utilized RL algorithm. To the best of our knowledge, this is the first general approach for automated RL environment design.
The increasing volume of healthcare textual data requires computationally efficient, yet highly accurate classification approaches able to handle the nuanced and complex nature of medical terminology. This research presents Knowledge Distillation for Healthcare Multi-Label Text Classification (KDH-MLTC), a framework leveraging model compression and Large Language Models (LLMs). The proposed approach addresses conventional healthcare Multi-Label Text Classification (MLTC) challenges by integrating knowledge distillation and sequential fine-tuning, subsequently optimized through Particle Swarm Optimization (PSO) for hyperparameter tuning. KDH-MLTC transfers knowledge from a more complex teacher LLM (i.e., BERT) to a lighter student LLM (i.e., DistilBERT) through sequential training adapted to MLTC that preserves the teacher's learned information while significantly reducing computational requirements. As a result, the classification is enabled to be conducted locally, making it suitable for healthcare textual data characterized by sensitivity and, therefore, ensuring HIPAA compliance. The experiments conducted on three medical literature datasets of different sizes, sampled from the Hallmark of Cancer (HoC) dataset, demonstrate that KDH-MLTC achieves superior performance compared to existing approaches, particularly for the largest dataset, reaching an F1 score of 82.70%. Additionally, statistical validation and an ablation study are carried out, proving the robustness of KDH-MLTC. Furthermore, the PSO-based hyperparameter optimization process allowed the identification of optimal configurations. The proposed approach contributes to healthcare text classification research, balancing efficiency requirements in resource-constrained healthcare settings with satisfactory accuracy demands.
Multi-domain sentiment classification aims to mitigate poor performance models due to the scarcity of labeled data in a single domain, by utilizing data labeled from various domains. A series of models that jointly train domain classifiers and sentiment classifiers have demonstrated their advantages, because domain classification helps generate necessary information for sentiment classification. Intuitively, the importance of sentiment classification tasks is the same in all domains for multi-domain sentiment classification; but domain classification tasks are different because the impact of domain information on sentiment classification varies across different fields; this can be controlled through adjustable weights or hyper parameters. However, as the number of domains increases, existing hyperparameter optimization algorithms may face the following challenges: (1) tremendous demand for computing resources, (2) convergence problems, and (3) high algorithm complexity. To efficiently generate the domain information required for sentiment classification in each domain, we propose a dynamic information modulation algorithm. Specifically, the model training process is divided into two stages. In the first stage, a shared hyperparameter, which would control the proportion of domain classification tasks across all fields, is determined. In the second stage, we introduce a novel domain-aware modulation algorithm to adjust the domain information contained in the input text, which is then calculated based on a gradient-based and loss-based method. In summary, experimental results on a public sentiment analysis dataset containing 16 domains prove the superiority of the proposed method.
Navigating in a fluid flow while being carried by it, using only information accessible from on-board sensors, is a problem commonly faced by small planktonic organisms. It is also directly relevant to autonomous robots deployed in the oceans. In the last ten years, the fluid mechanics community has widely adopted reinforcement learning, often in the form of its simplest implementations, to address this challenge. But it is unclear how good are the strategies learned by these algorithms. In this paper, we perform a quantitative assessment of reinforcement learning methods applied to navigation in partially observable flows. We first introduce a well-posed problem of directional navigation for which a quasi-optimal policy is known analytically. We then report on the poor performance and robustness of commonly used algorithms (Q-Learning, Advantage Actor Critic) in flows regularly encountered in the literature: Taylor-Green vortices, Arnold-Beltrami-Childress flow, and two-dimensional turbulence. We show that they are vastly surpassed by PPO (Proximal Policy Optimization), a more advanced algorithm that has established dominance across a wide range of benchmarks in the reinforcement learning community. In particular, our custom implementation of PPO matches the theoretical quasi-optimal performance in turbulent flow and does so in a robust manner. Reaching this result required the use of several additional techniques, such as vectorized environments and generalized advantage estimation, as well as hyperparameter optimization. This study demonstrates the importance of algorithm selection, implementation details, and fine-tuning for discovering truly smart autonomous navigation strategies in complex flows.
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.
The generation of synthetic clinical trial data offers a promising approach to mitigating privacy concerns and data accessibility limitations in medical research. However, ensuring that synthetic datasets maintain high fidelity, utility, and adherence to domain-specific constraints remains a key challenge. While hyperparameter optimization (HPO) has been shown to improve generative model performance, the effectiveness of different optimization strategies for synthetic clinical data remains unclear. This study systematically evaluates four HPO strategies across eight generative models, comparing single-metric optimization against compound metric optimization approaches. Our results demonstrate that HPO consistently improves synthetic data quality, with TVAE, CTGAN, and CTAB-GAN+ achieving improvements of up to 60%, 39%, and 38%, respectively. Compound metric optimization outperformed single-metric strategies, producing more balanced and generalizable synthetic datasets. Interestingly, HPO alone is insufficient to ensure clinically valid synthetic data, as all models exhibited violations of fundamental survival constraints. Preprocessing and postprocessing played a crucial role in reducing these violations, as models lacking robust processing steps produced invalid data in up to 61% of cases. These findings underscore the necessity of integrating explicit domain knowledge alongside HPO to create high quality synthetic datasets. Our study provides actionable recommendations for improving synthetic data generation, with future research needed to refine metric selection and validate these findings on larger datasets to enhance clinical applicability.
While Retrieval Augmented Generation (RAG) has emerged as a popular technique for improving Large Language Model (LLM) systems, it introduces a large number of choices, parameters and hyperparameters that must be made or tuned. This includes the LLM, embedding, and ranker models themselves, as well as hyperparameters governing individual RAG components. Yet, collectively optimizing the entire configuration in a RAG or LLM system remains under-explored - especially in multi-objective settings - due to intractably large solution spaces, noisy objective evaluations, and the high cost of evaluations. In this work, we introduce the first approach for multi-objective parameter optimization of cost, latency, safety and alignment over entire LLM and RAG systems. We find that Bayesian optimization methods significantly outperform baseline approaches, obtaining a superior Pareto front on two new RAG benchmark tasks. We conclude our work with important considerations for practitioners who are designing multi-objective RAG systems, highlighting nuances such as how optimal configurations may not generalize across tasks and objectives.
This paper presents a multitask learning approach based on long-short-term memory (LSTM) networks for the joint prediction of arboviral outbreaks and case counts of dengue, chikungunya, and Zika in Recife, Brazil. Leveraging historical public health data from DataSUS (2017-2023), the proposed model concurrently performs binary classification (outbreak detection) and regression (case forecasting) tasks. A sliding window strategy was adopted to construct temporal features using varying input lengths (60, 90, and 120 days), with hyperparameter optimization carried out using Keras Tuner. Model evaluation used time series cross-validation for robustness and a held-out test from 2023 for generalization assessment. The results show that longer windows improve dengue regression accuracy, while classification performance peaked at intermediate windows, suggesting an optimal trade-off between sequence length and generalization. The multitask architecture delivers competitive performance across diseases and tasks, demonstrating the feasibility and advantages of unified modeling strategies for scalable epidemic forecasting in data-limited public health scenarios.
We introduce Hyperparameter Controller (HyperController), a computationally efficient algorithm for hyperparameter optimization during training of reinforcement learning neural networks. HyperController optimizes hyperparameters quickly while also maintaining improvement of the reinforcement learning neural network, resulting in faster training and deployment. It achieves this by modeling the hyperparameter optimization problem as an unknown Linear Gaussian Dynamical System, which is a system with a state that linearly changes. It then learns an efficient representation of the hyperparameter objective function using the Kalman filter, which is the optimal one-step predictor for a Linear Gaussian Dynamical System. To demonstrate the performance of HyperController, it is applied as a hyperparameter optimizer during training of reinforcement learning neural networks on a variety of OpenAI Gymnasium environments. In four out of the five Gymnasium environments, HyperController achieves highest median reward during evaluation compared to other algorithms. The results exhibit the potential of HyperController for efficient and stable training of reinforcement learning neural networks.
Automatic relationship extraction (RE) from biomedical literature is critical for managing the vast amount of scientific knowledge produced each year. In recent years, utilizing pre-trained language models (PLMs) has become the prevalent approach in RE. Several studies report improved performance when incorporating additional context information while fine-tuning PLMs for RE. However, variations in the PLMs applied, the databases used for augmentation, hyper-parameter optimization, and evaluation methods complicate direct comparisons between studies and raise questions about the generalizability of these findings. Our study addresses this research gap by evaluating PLMs enhanced with contextual information on five datasets spanning four relation scenarios within a consistent evaluation framework. We evaluate three baseline PLMs and first conduct extensive hyperparameter optimization. After selecting the top-performing model, we enhance it with additional data, including textual entity descriptions, relational information from knowledge graphs, and molecular structure encodings. Our findings illustrate the importance of i) the choice of the underlying language model and ii) a comprehensive hyperparameter optimization for achieving strong extraction performance. Although inclusion of context information yield only minor overall improvements, an ablation study reveals substantial benefits for smaller PLMs when such external data was included during fine-tuning.
An adaptive physics-informed model design strategy for machine-learning interatomic potentials (MLIPs) is proposed. This strategy follows an iterative reconfiguration of composite models from single-term models, followed by a unified training procedure. A model evaluation method based on the Fisher information matrix (FIM) and multiple-property error metrics is proposed to guide model reconfiguration and hyperparameter optimization. Combining the model reconfiguration and the model evaluation subroutines, we provide an adaptive MLIP design strategy that balances flexibility and extensibility. In a case study of designing models against a structurally diverse niobium dataset, we managed to obtain an optimal configuration with 75 parameters generated by our framework that achieved a force RMSE of 0.172 eV/{\AA} and an energy RMSE of 0.013 eV/atom.
Bilevel optimization is a powerful tool for many machine learning problems, such as hyperparameter optimization and meta-learning. Estimating hypergradients (also known as implicit gradients) is crucial for developing gradient-based methods for bilevel optimization. In this work, we propose a computationally efficient technique for incorporating curvature information into the approximation of hypergradients and present a novel algorithmic framework based on the resulting enhanced hypergradient computation. We provide convergence rate guarantees for the proposed framework in both deterministic and stochastic scenarios, particularly showing improved computational complexity over popular gradient-based methods in the deterministic setting. This improvement in complexity arises from a careful exploitation of the hypergradient structure and the inexact Newton method. In addition to the theoretical speedup, numerical experiments demonstrate the significant practical performance benefits of incorporating curvature information.
Accurate prediction of FIFA World Cup match outcomes holds significant value for analysts, coaches, bettors, and fans. This paper presents a machine learning framework specifically designed to forecast match winners in FIFA World Cup. By integrating both team-level historical data and player-specific performance metrics such as goals, assists, passing accuracy, and tackles, we capture nuanced interactions often overlooked by traditional aggregate models. Our methodology processes multi-year data to create year-specific team profiles that account for evolving rosters and player development. We employ classification techniques complemented by dimensionality reduction and hyperparameter optimization, to yield robust predictive models. Experimental results on data from the FIFA 2022 World Cup demonstrate our approach's superior accuracy compared to baseline method. Our findings highlight the importance of incorporating individual player attributes and team-level composition to enhance predictive performance, offering new insights into player synergy, strategic match-ups, and tournament progression scenarios. This work underscores the transformative potential of rich, player-centric data in sports analytics, setting a foundation for future exploration of advanced learning architectures such as graph neural networks to model complex team interactions.
Unpredictability of renewable energy sources coupled with the complexity of those methods used for various purposes in this area calls for the development of robust methods such as DL models within the renewable energy domain. Given the nonlinear relationships among variables in renewable energy datasets, DL models are preferred over traditional machine learning (ML) models because they can effectively capture and model complex interactions between variables. This research aims to identify the factors responsible for the accuracy of DL techniques, such as sampling, stationarity, linearity, and hyperparameter optimization for different algorithms. The proposed DL framework compares various methods and alternative training/test ratios. Seven ML methods, such as Long-Short Term Memory (LSTM), Stacked LSTM, Convolutional Neural Network (CNN), CNN-LSTM, Deep Neural Network (DNN), Multilayer Perceptron (MLP), and Encoder-Decoder (ED), were evaluated on two different datasets. The first dataset contains the weather and power generation data. It encompasses two distinct datasets, hourly energy demand data and hourly weather data in Spain, while the second dataset includes power output generated by the photovoltaic panels at 12 locations. This study deploys regularization approaches, including early stopping, neuron dropping, and L2 regularization, to reduce the overfitting problem associated with DL models. The LSTM and MLP models show superior performance. Their validation data exhibit exceptionally low root mean square error values.
Advances in deep learning and generative modeling have driven interest in data-driven molecule discovery pipelines, whereby machine learning (ML) models are used to filter and design novel molecules without requiring prohibitively expensive first-principles simulations. Although the discovery of novel molecules that extend the boundaries of known chemistry requires accurate out-of-distribution (OOD) predictions, ML models often struggle to generalize OOD. Furthermore, there are currently no systematic benchmarks for molecular OOD prediction tasks. We present BOOM, $\boldsymbol{b}$enchmarks for $\boldsymbol{o}$ut-$\boldsymbol{o}$f-distribution $\boldsymbol{m}$olecular property predictions -- a benchmark study of property-based out-of-distribution models for common molecular property prediction models. We evaluate more than 140 combinations of models and property prediction tasks to benchmark deep learning models on their OOD performance. Overall, we do not find any existing models that achieve strong OOD generalization across all tasks: even the top performing model exhibited an average OOD error 3x larger than in-distribution. We find that deep learning models with high inductive bias can perform well on OOD tasks with simple, specific properties. Although chemical foundation models with transfer and in-context learning offer a promising solution for limited training data scenarios, we find that current foundation models do not show strong OOD extrapolation capabilities. We perform extensive ablation experiments to highlight how OOD performance is impacted by data generation, pre-training, hyperparameter optimization, model architecture, and molecular representation. We propose that developing ML models with strong OOD generalization is a new frontier challenge in chemical ML model development. This open-source benchmark will be made available on Github.
The effective contact area in rough surface contact plays a critical role in multi-physics phenomena such as wear, sealing, and thermal or electrical conduction. Although accurate numerical methods, like the Boundary Element Method (BEM), are available to compute this quantity, their high computational cost limits their applicability in multi-query contexts, such as uncertainty quantification, parameter identification, and multi-scale algorithms, where many repeated evaluations are required. This study proposes a surrogate modeling framework for predicting the effective contact area using fast-to-evaluate data-driven techniques. Various machine learning algorithms are trained on a precomputed dataset, where the inputs are the imposed load and statistical roughness parameters, and the output is the corresponding effective contact area. All models undergo hyperparameter optimization to enable fair comparisons in terms of predictive accuracy and computational efficiency, evaluated using established quantitative metrics. Among the models, the Kernel Ridge Regressor demonstrates the best trade-off between accuracy and efficiency, achieving high predictive accuracy, low prediction time, and minimal training overhead-making it a strong candidate for general-purpose surrogate modeling. The Gaussian Process Regressor provides an attractive alternative when uncertainty quantification is required, although it incurs additional computational cost due to variance estimation. The generalization capability of the Kernel Ridge model is validated on an unseen simulation scenario, confirming its ability to transfer to new configurations. Database generation constitutes the dominant cost in the surrogate modeling process. Nevertheless, the approach proves practical and efficient for multi-query tasks, even when accounting for this initial expense.
Optimal hyperparameter selection is critical for maximizing neural network performance, especially as models grow in complexity. This work investigates the viability of leveraging large language models (LLMs) for hyperparameter optimization by fine-tuning a parameter-efficient version of Code Llama using LoRA. The adapted LLM is capable of generating accurate and efficient hyperparameter recommendations tailored to diverse neural network architectures. Unlike traditional approaches such as Optuna, which rely on computationally intensive trial-and-error procedures, our method achieves competitive or superior results in terms of Root Mean Square Error (RMSE) while significantly reducing computational overhead. Our findings demonstrate that LLM-based optimization not only matches the performance of state-of-the-art techniques like Tree-structured Parzen Estimators (TPE) but also substantially accelerates the tuning process. This positions LLMs as a promising alternative for rapid experimentation, particularly in resource-constrained environments such as edge devices and mobile platforms, where computational efficiency is essential. In addition to improved efficiency, the method offers time savings and consistent performance across various tasks, highlighting its robustness and generalizability. All generated hyperparameters are included in the LEMUR Neural Network (NN) Dataset, which is publicly available and serves as an open-source benchmark for hyperparameter optimization research.
Measurements acquired from distributed physical systems are often sparse and noisy. Therefore, signal processing and system identification tools are required to mitigate noise effects and reconstruct unobserved dynamics from limited sensor data. However, this process is particularly challenging because the fundamental equations governing the dynamics are largely unavailable in practice. Reservoir Computing (RC) techniques have shown promise in efficiently simulating dynamical systems through an unstructured and efficient computation graph comprising a set of neurons with random connectivity. However, the potential of RC to operate in noisy regimes and distinguish noise from the primary dynamics of the system has not been fully explored. This paper presents a novel RC method for noise filtering and reconstructing nonlinear dynamics, offering a novel learning protocol associated with hyperparameter optimization. The performance of the RC in terms of noise intensity, noise frequency content, and drastic shifts in dynamical parameters are studied in two illustrative examples involving the nonlinear dynamics of the Lorenz attractor and adaptive exponential integrate-and-fire system (AdEx). It is shown that the denoising performance improves via truncating redundant nodes and edges of the computing reservoir, as well as properly optimizing the hyperparameters, e.g., the leakage rate, the spectral radius, the input connectivity, and the ridge regression parameter. Furthermore, the presented framework shows good generalization behavior when tested for reconstructing unseen attractors from the bifurcation diagram. Compared to the Extended Kalman Filter (EKF), the presented RC framework yields competitive accuracy at low signal-to-noise ratios (SNRs) and high-frequency ranges.
Causal analysis plays a foundational role in scientific discovery and reliable decision-making, yet it remains largely inaccessible to domain experts due to its conceptual and algorithmic complexity. This disconnect between causal methodology and practical usability presents a dual challenge: domain experts are unable to leverage recent advances in causal learning, while causal researchers lack broad, real-world deployment to test and refine their methods. To address this, we introduce Causal-Copilot, an autonomous agent that operationalizes expert-level causal analysis within a large language model framework. Causal-Copilot automates the full pipeline of causal analysis for both tabular and time-series data -- including causal discovery, causal inference, algorithm selection, hyperparameter optimization, result interpretation, and generation of actionable insights. It supports interactive refinement through natural language, lowering the barrier for non-specialists while preserving methodological rigor. By integrating over 20 state-of-the-art causal analysis techniques, our system fosters a virtuous cycle -- expanding access to advanced causal methods for domain experts while generating rich, real-world applications that inform and advance causal theory. Empirical evaluations demonstrate that Causal-Copilot achieves superior performance compared to existing baselines, offering a reliable, scalable, and extensible solution that bridges the gap between theoretical sophistication and real-world applicability in causal analysis. A live interactive demo of Causal-Copilot is available at https://causalcopilot.com/.