Uncertainty quantification (UQ) in Large Language Models (LLMs) is essential for their safe and reliable deployment, particularly in critical applications where incorrect outputs can have serious consequences. Current UQ methods typically rely on querying the model multiple times using non-zero temperature sampling to generate diverse outputs for uncertainty estimation. However, the impact of selecting a given temperature parameter is understudied, and our analysis reveals that temperature plays a fundamental role in the quality of uncertainty estimates. The conventional approach of identifying optimal temperature values requires expensive hyperparameter optimization (HPO) that must be repeated for each new model-dataset combination. We propose Monte Carlo Temperature (MCT), a robust sampling strategy that eliminates the need for temperature calibration. Our analysis reveals that: 1) MCT provides more robust uncertainty estimates across a wide range of temperatures, 2) MCT improves the performance of UQ methods by replacing fixed-temperature strategies that do not rely on HPO, and 3) MCT achieves statistical parity with oracle temperatures, which represent the ideal outcome of a well-tuned but computationally expensive HPO process. These findings demonstrate that effective UQ can be achieved without the computational burden of temperature parameter calibration.
As a cornerstone in the Evolutionary Computation (EC) domain, Differential Evolution (DE) is known for its simplicity and effectiveness in handling challenging black-box optimization problems. While the advantages of DE are well-recognized, achieving peak performance heavily depends on its hyperparameters such as the mutation factor, crossover probability, and the selection of specific DE strategies. Traditional approaches to this hyperparameter dilemma have leaned towards parameter tuning or adaptive mechanisms. However, identifying the optimal settings tailored for specific problems remains a persistent challenge. In response, we introduce MetaDE, an approach that evolves DE's intrinsic hyperparameters and strategies using DE itself at a meta-level. A pivotal aspect of MetaDE is a specialized parameterization technique, which endows it with the capability to dynamically modify DE's parameters and strategies throughout the evolutionary process. To augment computational efficiency, MetaDE incorporates a design that leverages parallel processing through a GPU-accelerated computing framework. Within such a framework, DE is not just a solver but also an optimizer for its own configurations, thus streamlining the process of hyperparameter optimization and problem-solving into a cohesive and automated workflow. Extensive evaluations on the CEC2022 benchmark suite demonstrate MetaDE's promising performance. Moreover, when applied to robot control via evolutionary reinforcement learning, MetaDE also demonstrates promising performance. The source code of MetaDE is publicly accessible at: https://github.com/EMI-Group/metade.
Graph Neural Architecture Search (GNAS) facilitates the automatic design of Graph Neural Networks (GNNs) tailored to specific downstream graph learning tasks. However, existing GNAS approaches often require manual adaptation to new graph search spaces, necessitating substantial code optimization and domain-specific knowledge. To address this challenge, we present LLM4GNAS, a toolkit for GNAS that leverages the generative capabilities of Large Language Models (LLMs). LLM4GNAS includes an algorithm library for graph neural architecture search algorithms based on LLMs, enabling the adaptation of GNAS methods to new search spaces through the modification of LLM prompts. This approach reduces the need for manual intervention in algorithm adaptation and code modification. The LLM4GNAS toolkit is extensible and robust, incorporating LLM-enhanced graph feature engineering, LLM-enhanced graph neural architecture search, and LLM-enhanced hyperparameter optimization. Experimental results indicate that LLM4GNAS outperforms existing GNAS methods on tasks involving both homogeneous and heterogeneous graphs.
Membership Inference Attacks (MIAs) have emerged as a valuable framework for evaluating privacy leakage by machine learning models. Score-based MIAs are distinguished, in particular, by their ability to exploit the confidence scores that the model generates for particular inputs. Existing score-based MIAs implicitly assume that the adversary has access to the target model's hyperparameters, which can be used to train the shadow models for the attack. In this work, we demonstrate that the knowledge of target hyperparameters is not a prerequisite for MIA in the transfer learning setting. Based on this, we propose a novel approach to select the hyperparameters for training the shadow models for MIA when the attacker has no prior knowledge about them by matching the output distributions of target and shadow models. We demonstrate that using the new approach yields hyperparameters that lead to an attack near indistinguishable in performance from an attack that uses target hyperparameters to train the shadow models. Furthermore, we study the empirical privacy risk of unaccounted use of training data for hyperparameter optimization (HPO) in differentially private (DP) transfer learning. We find no statistically significant evidence that performing HPO using training data would increase vulnerability to MIA.
Bilevel optimization, addressing challenges in hierarchical learning tasks, has gained significant interest in machine learning. The practical implementation of the gradient descent method to bilevel optimization encounters computational hurdles, notably the computation of the exact lower-level solution and the inverse Hessian of the lower-level objective. Although these two aspects are inherently connected, existing methods typically handle them separately by solving the lower-level problem and a linear system for the inverse Hessian-vector product. In this paper, we introduce a general framework to address these computational challenges in a coordinated manner. Specifically, we leverage quasi-Newton algorithms to accelerate the resolution of the lower-level problem while efficiently approximating the inverse Hessian-vector product. Furthermore, by exploiting the superlinear convergence properties of BFGS, we establish the non-asymptotic convergence analysis of the BFGS adaptation within our framework. Numerical experiments demonstrate the comparable or superior performance of the proposed algorithms in real-world learning tasks, including hyperparameter optimization, data hyper-cleaning, and few-shot meta-learning.
The increasing focus on predicting renewable energy production aligns with advancements in deep learning (DL). The inherent variability of renewable sources and the complexity of prediction methods require robust approaches, such as DL models, in the renewable energy sector. DL models are preferred over traditional machine learning (ML) because they capture complex, nonlinear relationships in renewable energy datasets. This study examines key factors influencing DL technique accuracy, including sampling and hyperparameter optimization, by comparing various methods and training and test ratios within a DL framework. Seven machine learning methods, LSTM, Stacked LSTM, CNN, CNN-LSTM, DNN, Time-Distributed MLP (TD-MLP), and Autoencoder (AE), are evaluated using a dataset combining weather and photovoltaic power output data from 12 locations. Regularization techniques such as early stopping, neuron dropout, L1 and L2 regularization are applied to address overfitting. The results demonstrate that the combination of early stopping, dropout, and L1 regularization provides the best performance to reduce overfitting in the CNN and TD-MLP models with larger training set, while the combination of early stopping, dropout, and L2 regularization is the most effective to reduce the overfitting in CNN-LSTM and AE models with smaller training set.
Model predictive control (MPC) controller is considered for temperature management in buildings but its performance heavily depends on hyperparameters. Consequently, MPC necessitates meticulous hyperparameter tuning to attain optimal performance under diverse contracts. However, conventional building controller design is an open-loop process without critical hyperparameter optimization, often leading to suboptimal performance due to unexpected environmental disturbances and modeling errors. Furthermore, these hyperparameters are not adapted to different pricing schemes and may lead to non-economic operations. To address these issues, we propose an efficient performance-oriented building MPC controller tuning method based on a cutting-edge efficient constrained Bayesian optimization algorithm, CONFIG, with global optimality guarantees. We demonstrate that this technique can be applied to efficiently deal with real-world DSM program selection problems under customized black-box constraints and objectives. In this study, a simple MPC controller, which offers the advantages of reduced commissioning costs, enhanced computational efficiency, was optimized to perform on a comparable level to a delicately designed and computationally expensive MPC controller. The results also indicate that with an optimized simple MPC, the monthly electricity cost of a household can be reduced by up to 26.90% compared with the cost when controlled by a basic rule-based controller under the same constraints. Then we compared 12 real electricity contracts in Belgium for a household family with customized black-box occupant comfort constraints. The results indicate a monthly electricity bill saving up to 20.18% when the most economic contract is compared with the worst one, which again illustrates the significance of choosing a proper electricity contract.
In this tutorial, we explore Variational Autoencoders (VAEs), an essential framework for unsupervised learning, particularly suited for high-dimensional datasets such as neuroimaging. By integrating deep learning with Bayesian inference, VAEs enable the generation of interpretable latent representations. This tutorial outlines the theoretical foundations of VAEs, addresses practical challenges such as convergence issues and over-fitting, and discusses strategies like the reparameterization trick and hyperparameter optimization. We also highlight key applications of VAEs in neuroimaging, demonstrating their potential to uncover meaningful patterns, including those associated with neurodegenerative processes, and their broader implications for analyzing complex brain data.
Recommender systems have become a cornerstone of personalized user experiences, yet their development typically involves significant manual intervention, including dataset-specific feature engineering, hyperparameter tuning, and configuration. To this end, we introduce a novel paradigm: Dataset-Agnostic Recommender Systems (DAReS) that aims to enable a single codebase to autonomously adapt to various datasets without the need for fine-tuning, for a given recommender system task. Central to this approach is the Dataset Description Language (DsDL), a structured format that provides metadata about the dataset's features and labels, and allow the system to understand dataset's characteristics, allowing it to autonomously manage processes like feature selection, missing values imputation, noise removal, and hyperparameter optimization. By reducing the need for domain-specific expertise and manual adjustments, DAReS offers a more efficient and scalable solution for building recommender systems across diverse application domains. It addresses critical challenges in the field, such as reusability, reproducibility, and accessibility for non-expert users or entry-level researchers.
Differential learning rate (DLR), a technique that applies different learning rates to different model parameters, has been widely used in deep learning and achieved empirical success via its various forms. For example, parameter-efficient fine-tuning (PEFT) applies zero learning rates to most parameters so as to significantly save the computational cost. At the core, DLR leverages the observation that different parameters can have different loss curvature, which is hard to characterize in general. We propose the Hessian-informed differential learning rate (Hi-DLR), an efficient approach that solves the hyperparameter optimization (HPO) of learning rates and captures the loss curvature for any model and optimizer adaptively. Given a proper grouping of parameters, we empirically demonstrate that Hi-DLR can improve the convergence by dynamically determining the learning rates during the training.
Ensuring the structural integrity and safety of bridges is crucial for the reliability of transportation networks and public safety. Traditional crack detection methods are increasingly being supplemented or replaced by advanced artificial intelligence (AI) techniques. However, most of the models rely on two-stage target detection algorithms, which pose concerns for real-time applications due to their lower speed. While models such as YOLO (You Only Look Once) have emerged as transformative tools due to their remarkable speed and accuracy. However, the potential of the latest YOLOv8 framework in this domain remains underexplored. This study bridges that gap by rigorously evaluating YOLOv8's performance across five model scales (nano, small, medium, large, and extra-large) using a high-quality Roboflow dataset. A comprehensive hyperparameter optimization was performed, testing six state-of-the-art optimizers-Stochastic Gradient Descent, Adaptive Moment Estimation, Adam with Decoupled Weight Decay, Root Mean Square Propagation, Rectified Adam, and Nesterov-accelerated Adam. Results revealed that YOLOv8, optimized with Stochastic Gradient Descent, delivered exceptional accuracy and speed, setting a new benchmark for real-time crack detection. Beyond its immediate application, this research positions YOLOv8 as a foundational approach for integrating advanced computer vision techniques into infrastructure monitoring. By enabling more reliable and proactive maintenance of aging bridge networks, this work paves the way for safer, more efficient transportation systems worldwide.
The present study examines the effectiveness of applying Artificial Intelligence methods in an automotive production environment to predict unknown lead times in a non-cycle-controlled production area. Data structures are analyzed to identify contextual features and then preprocessed using one-hot encoding. Methods selection focuses on supervised machine learning techniques. In supervised learning methods, regression and classification methods are evaluated. Continuous regression based on target size distribution is not feasible. Classification methods analysis shows that Ensemble Learning and Support Vector Machines are the most suitable. Preliminary study results indicate that gradient boosting algorithms LightGBM, XGBoost, and CatBoost yield the best results. After further testing and extensive hyperparameter optimization, the final method choice is the LightGBM algorithm. Depending on feature availability and prediction interval granularity, relative prediction accuracies of up to 90% can be achieved. Further tests highlight the importance of periodic retraining of AI models to accurately represent complex production processes using the database. The research demonstrates that AI methods can be effectively applied to highly variable production data, adding business value by providing an additional metric for various control tasks while outperforming current non AI-based systems.
Transformer-based models for time series forecasting (TSF) have attracted significant attention in recent years due to their effectiveness and versatility. However, these models often require extensive hyperparameter optimization (HPO) to achieve the best possible performance, and a unified pipeline for HPO in transformer-based TSF remains lacking. In this paper, we present one such pipeline and conduct extensive experiments on several state-of-the-art (SOTA) transformer-based TSF models. These experiments are conducted on standard benchmark datasets to evaluate and compare the performance of different models, generating practical insights and examples. Our pipeline is generalizable beyond transformer-based architectures and can be applied to other SOTA models, such as Mamba and TimeMixer, as demonstrated in our experiments. The goal of this work is to provide valuable guidance to both industry practitioners and academic researchers in efficiently identifying optimal hyperparameters suited to their specific domain applications. The code and complete experimental results are available on GitHub.
Hyperparameter optimization (HPO) is critical for enhancing the performance of machine learning models, yet it often involves a computationally intensive search across a large parameter space. Traditional approaches such as Grid Search and Random Search suffer from inefficiency and limited scalability, while surrogate models like Sequential Model-based Bayesian Optimization (SMBO) rely heavily on heuristic predictions that can lead to suboptimal results. This paper presents a novel perspective on HPO by formulating it as a sequential decision-making problem and leveraging Q-learning, a reinforcement learning technique, to optimize hyperparameters. The study explores the works of H.S. Jomaa et al. and Qi et al., which model HPO as a Markov Decision Process (MDP) and utilize Q-learning to iteratively refine hyperparameter settings. The approaches are evaluated for their ability to find optimal or near-optimal configurations within a limited number of trials, demonstrating the potential of reinforcement learning to outperform conventional methods. Additionally, this paper identifies research gaps in existing formulations, including the limitations of discrete search spaces and reliance on heuristic policies, and suggests avenues for future exploration. By shifting the paradigm toward policy-based optimization, this work contributes to advancing HPO methods for scalable and efficient machine learning applications.
This project aims to create an automated image captioning system that generates natural language descriptions for input images by integrating techniques from computer vision and natural language processing. We employ various different techniques, ranging from CNN-RNN to the more advanced transformer-based techniques. Training is carried out on image datasets paired with descriptive captions, and model performance will be evaluated using established metrics such as BLEU, METEOR, and CIDEr. The project will also involve experimentation with advanced attention mechanisms, comparisons of different architectural choices, and hyperparameter optimization to refine captioning accuracy and overall system effectiveness.
Bilevel learning has gained prominence in machine learning, inverse problems, and imaging applications, including hyperparameter optimization, learning data-adaptive regularizers, and optimizing forward operators. The large-scale nature of these problems has led to the development of inexact and computationally efficient methods. Existing adaptive methods predominantly rely on deterministic formulations, while stochastic approaches often adopt a doubly-stochastic framework with impractical variance assumptions, enforces a fixed number of lower-level iterations, and requires extensive tuning. In this work, we focus on bilevel learning with strongly convex lower-level problems and a nonconvex sum-of-functions in the upper-level. Stochasticity arises from data sampling in the upper-level which leads to inexact stochastic hypergradients. We establish their connection to state-of-the-art stochastic optimization theory for nonconvex objectives. Furthermore, we prove the convergence of inexact stochastic bilevel optimization under mild assumptions. Our empirical results highlight significant speed-ups and improved generalization in imaging tasks such as image denoising and deblurring in comparison with adaptive deterministic bilevel methods.
A fundamental step in the development of machine learning models commonly involves the tuning of hyperparameters, often leading to multiple model training runs to work out the best-performing configuration. As machine learning tasks and models grow in complexity, there is an escalating need for solutions that not only improve performance but also address sustainability concerns. Existing strategies predominantly focus on maximizing the performance of the model without considering energy efficiency. To bridge this gap, in this paper, we introduce Spend More to Save More (SM2), an energy-aware hyperparameter optimization implementation based on the widely adopted successive halving algorithm. Unlike conventional approaches including energy-intensive testing of individual hyperparameter configurations, SM2 employs exploratory pretraining to identify inefficient configurations with minimal energy expenditure. Incorporating hardware characteristics and real-time energy consumption tracking, SM2 identifies an optimal configuration that not only maximizes the performance of the model but also enables energy-efficient training. Experimental validations across various datasets, models, and hardware setups confirm the efficacy of SM2 to prevent the waste of energy during the training of hyperparameter configurations.
Trilevel learning (TLL) found diverse applications in numerous machine learning applications, ranging from robust hyperparameter optimization to domain adaptation. However, existing researches primarily focus on scenarios where TLL can be addressed with first order information available at each level, which is inadequate in many situations involving zeroth order constraints, such as when black-box models are employed. Moreover, in trilevel learning, data may be distributed across various nodes, necessitating strategies to address TLL problems without centralizing data on servers to uphold data privacy. To this end, an effective distributed trilevel zeroth order learning framework DTZO is proposed in this work to address the TLL problems with level-wise zeroth order constraints in a distributed manner. The proposed DTZO is versatile and can be adapted to a wide range of (grey-box) TLL problems with partial zeroth order constraints. In DTZO, the cascaded polynomial approximation can be constructed without relying on gradients or sub-gradients, leveraging a novel cut, i.e., zeroth order cut. Furthermore, we theoretically carry out the non-asymptotic convergence rate analysis for the proposed DTZO in achieving the $\epsilon$-stationary point. Extensive experiments have been conducted to demonstrate and validate the superior performance of the proposed DTZO, e.g., it approximately achieves up to a 40$\%$ improvement in performance.
This study explores the comparative performance of cutting-edge AI models, i.e., Finaance Bidirectional Encoder representations from Transsformers (FinBERT), Generatice Pre-trained Transformer GPT-4, and Logistic Regression, for sentiment analysis and stock index prediction using financial news and the NGX All-Share Index data label. By leveraging advanced natural language processing models like GPT-4 and FinBERT, alongside a traditional machine learning model, Logistic Regression, we aim to classify market sentiment, generate sentiment scores, and predict market price movements. This research highlights global AI advancements in stock markets, showcasing how state-of-the-art language models can contribute to understanding complex financial data. The models were assessed using metrics such as accuracy, precision, recall, F1 score, and ROC AUC. Results indicate that Logistic Regression outperformed the more computationally intensive FinBERT and predefined approach of versatile GPT-4, with an accuracy of 81.83% and a ROC AUC of 89.76%. The GPT-4 predefined approach exhibited a lower accuracy of 54.19% but demonstrated strong potential in handling complex data. FinBERT, while offering more sophisticated analysis, was resource-demanding and yielded a moderate performance. Hyperparameter optimization using Optuna and cross-validation techniques ensured the robustness of the models. This study highlights the strengths and limitations of the practical applications of AI approaches in stock market prediction and presents Logistic Regression as the most efficient model for this task, with FinBERT and GPT-4 representing emerging tools with potential for future exploration and innovation in AI-driven financial analytics
Numerical N-body simulations are commonly used to explore stability regions around exoplanets, offering insights into the possible existence of satellites and ring systems. This study aims to utilize Machine Learning (ML) techniques to generate predictive maps of stable regions surrounding a hypothetical planet. The approach can also be extended to planet-satellite systems, planetary ring systems, and other similar configurations. A dataset was generated using 10^5 numerical simulations, each incorporating nine orbital features for the planet and a test particle in a star-planet-test particle system. The simulations were classified as stable or unstable based on stability criteria, requiring particles to remain stable over a timespan equivalent to 10,000 orbital periods of the planet. Various ML algorithms were tested and fine-tuned through hyperparameter optimization to determine the most effective predictive model. Tree-based algorithms showed comparable accuracy in performance. The best-performing model, using the Extreme Gradient Boosting (XGBoost) algorithm, achieved an accuracy of 98.48%, with 94% recall and precision for stable particles and 99% for unstable particles. ML algorithms significantly reduce the computational time required for three-body simulations, operating approximately 100,000 times faster than traditional numerical methods. Predictive models can generate entire stability maps in less than a second, compared to the days required by numerical simulations. The results from the trained ML models will be made accessible through a public web interface, enabling broader scientific applications.