Heatwaves, prolonged periods of extreme heat, have intensified in frequency and severity due to climate change, posing substantial risks to public health, ecosystems, and infrastructure. Despite advancements in Machine Learning (ML) modeling, accurate heatwave forecasting at weather scales (1--15 days) remains challenging due to the non-linear interactions between atmospheric drivers and the rarity of these extreme events. Traditional models relying on heuristic feature engineering often fail to generalize across diverse climates and capture the complexities of heatwave dynamics. This study introduces the Distribution-Informed Graph Neural Network (DI-GNN), a novel framework that integrates principles from Extreme Value Theory (EVT) into the graph neural network architecture. DI-GNN incorporates Generalized Pareto Distribution (GPD)-derived descriptors into the feature space, adjacency matrix, and loss function to enhance its sensitivity to rare heatwave occurrences. By prioritizing the tails of climatic distributions, DI-GNN addresses the limitations of existing methods, particularly in imbalanced datasets where traditional metrics like accuracy are misleading. Empirical evaluations using weather station data from British Columbia, Canada, demonstrate the superior performance of DI-GNN compared to baseline models. DI-GNN achieved significant improvements in balanced accuracy, recall, and precision, with high AUC and average precision scores, reflecting its robustness in distinguishing heatwave events.
Trip duration is the most fundamental measure in all modes of transportation. Hence, it is crucial to predict the trip-time precisely for the advancement of Intelligent Transport Systems and traveller information systems. To predict the trip duration, data mining techniques are employed in this study to predict the trip duration of rental bikes in Seoul Bike sharing system. The prediction is carried out with the combination of Seoul Bike data and weather data. The data used include trip duration, trip distance, pickup and dropoff latitude and longitude, temperature, precipitation, wind speed, humidity, solar radiation, snowfall, ground temperature and 1-hour average dust concentration. Feature engineering is done to extract additional features from the data. Four statistical models are used to predict the trip duration. (a) Linear regression, (b) Gradient boosting machines, (c) k nearest neighbour and (d) Random Forest (RF). Four performance metrics root mean squared error, coefficient of variance, mean absolute error and median absolute error is used to determine the efficiency of the models. In comparison with the other models, the best model RF can explain the variance of 93% in the testing set and 98% (R 2) in the training set. The outcome proves that RF is effective to be employed for the prediction of trip duration.
Building effective machine learning (ML) workflows to address complex tasks is a primary focus of the Automatic ML (AutoML) community and a critical step toward achieving artificial general intelligence (AGI). Recently, the integration of Large Language Models (LLMs) into ML workflows has shown great potential for automating and enhancing various stages of the ML pipeline. This survey provides a comprehensive and up-to-date review of recent advancements in using LLMs to construct and optimize ML workflows, focusing on key components encompassing data and feature engineering, model selection and hyperparameter optimization, and workflow evaluation. We discuss both the advantages and limitations of LLM-driven approaches, emphasizing their capacity to streamline and enhance ML workflow modeling process through language understanding, reasoning, interaction, and generation. Finally, we highlight open challenges and propose future research directions to advance the effective application of LLMs in ML workflows.
Traditional Chinese Medicine (TCM) involves complex compatibility mechanisms characterized by multi-component and multi-target interactions, which are challenging to quantify. To address this challenge, we applied graph artificial intelligence to develop a TCM multi-dimensional knowledge graph that bridges traditional TCM theory and modern biomedical science (https://zenodo.org/records/13763953 ). Using feature engineering and embedding, we processed key TCM terminology and Chinese herbal pieces (CHP), introducing medicinal properties as virtual nodes and employing graph neural networks with attention mechanisms to model and analyze 6,080 Chinese herbal formulas (CHF). Our method quantitatively assessed the roles of CHP within CHF and was validated using 215 CHF designed for COVID-19 management. With interpretable models, open-source data, and code (https://github.com/ZENGJingqi/GraphAI-for-TCM ), this study provides robust tools for advancing TCM theory and drug discovery.
Variable Subset Forecasting (VSF) refers to a unique scenario in multivariate time series forecasting, where available variables in the inference phase are only a subset of the variables in the training phase. VSF presents significant challenges as the entire time series may be missing, and neither inter- nor intra-variable correlations persist. Such conditions impede the effectiveness of traditional imputation methods, primarily focusing on filling in individual missing data points. Inspired by the principle of feature engineering that not all variables contribute positively to forecasting, we propose Task-Oriented Imputation for VSF (TOI-VSF), a novel framework shifts the focus from accurate data recovery to directly support the downstream forecasting task. TOI-VSF incorporates a self-supervised imputation module, agnostic to the forecasting model, designed to fill in missing variables while preserving the vital characteristics and temporal patterns of time series data. Additionally, we implement a joint learning strategy for imputation and forecasting, ensuring that the imputation process is directly aligned with and beneficial to the forecasting objective. Extensive experiments across four datasets demonstrate the superiority of TOI-VSF, outperforming baseline methods by $15\%$ on average.
In the Architecture Engineering & Construction (AEC) industry, how design behaviors impact design quality remains unclear. This study proposes a novel approach, which, for the first time, identifies and quantitatively describes the relationship between design behaviors and quality of design based on Building Information Modeling (BIM). Real-time collection and log mining are integrated to collect raw data of design behaviors. Feature engineering and various machine learning models are then utilized for quantitative modeling and interpretation. Results confirm an existing quantifiable relationship which can be learned by various models. The best-performing model using Extremely Random Trees achieved an R2 value of 0.88 on the test set. Behavioral features related to designer's skill level and changes of design intentions are identified to have significant impacts on design quality. These findings deepen our understanding of the design process and help forming BIM designs with better quality.
Traditional decision tree algorithms are explainable but struggle with non-linear, high-dimensional data, limiting its applicability in complex decision-making. Neural networks excel at capturing complex patterns but sacrifice explainability in the process. In this work, we present GPTree, a novel framework combining explainability of decision trees with the advanced reasoning capabilities of LLMs. GPTree eliminates the need for feature engineering and prompt chaining, requiring only a task-specific prompt and leveraging a tree-based structure to dynamically split samples. We also introduce an expert-in-the-loop feedback mechanism to further enhance performance by enabling human intervention to refine and rebuild decision paths, emphasizing the harmony between human expertise and machine intelligence. Our decision tree achieved a 7.8% precision rate for identifying "unicorn" startups at the inception stage of a startup, surpassing gpt-4o with few-shot learning as well as the best human decision-makers (3.1% to 5.6%).
Accurate classification of buildings into residential and non-residential categories is crucial for urban planning, infrastructure development, population estimation and resource allocation. It is a complex job to carry out automatic classification of residential and nonresidential buildings manually using satellite data. In this paper, we are proposing a novel deep learning approach that combines high-resolution satellite data (50 cm resolution Image + 1m grid interval DEM) and vector data to achieve high-performance building classification. Our architecture leverages LeakyReLU and ReLU activations to capture nonlinearities in the data and employs feature-engineering techniques to eliminate highly correlated features, resulting in improved computational efficiency. Experimental results on a large-scale dataset demonstrate the effectiveness of our model, achieving an impressive overall F1 -score of 0.9936. The proposed approach offers a scalable and accurate solution for building classification, enabling informed decision-making in urban planning and resource allocation. This research contributes to the field of urban analysis by providing a valuable tool for understanding the built environment and optimizing resource utilization.
This study presents a machine learning framework for assessing similarity between audio content and predicting sentiment score. We construct a dataset containing audio samples from music covers on YouTube along with the audio of the original song, and sentiment scores derived from user comments, serving as proxy labels for content quality. Our approach involves extensive pre-processing, segmenting audio signals into 30-second windows, and extracting high-dimensional feature representations through Mel-Frequency Cepstral Coefficients (MFCC), Chroma, Spectral Contrast, and Temporal characteristics. Leveraging these features, we train regression models to predict sentiment scores on a 0-100 scale, achieving root mean square error (RMSE) values of 3.420, 5.482, 2.783, and 4.212, respectively. Improvements over a baseline model based on absolute difference metrics are observed. These results demonstrate the potential of machine learning to capture sentiment and similarity in audio, offering an adaptable framework for AI applications in media analysis.
Real-time detection of out-of-context LLM outputs is crucial for enterprises looking to safely adopt RAG applications. In this work, we train lightweight models to discriminate LLM-generated text that is semantically out-of-context from retrieved text documents. We preprocess a combination of summarisation and semantic textual similarity datasets to construct training data using minimal resources. We find that DeBERTa is not only the best-performing model under this pipeline, but it is also fast and does not require additional text preprocessing or feature engineering. While emerging work demonstrates that generative LLMs can also be fine-tuned and used in complex data pipelines to achieve state-of-the-art performance, we note that speed and resource limits are important considerations for on-premise deployment.
We introduce Agent K v1.0, an end-to-end autonomous data science agent designed to automate, optimise, and generalise across diverse data science tasks. Fully automated, Agent K v1.0 manages the entire data science life cycle by learning from experience. It leverages a highly flexible structured reasoning framework to enable it to dynamically process memory in a nested structure, effectively learning from accumulated experience stored to handle complex reasoning tasks. It optimises long- and short-term memory by selectively storing and retrieving key information, guiding future decisions based on environmental rewards. This iterative approach allows it to refine decisions without fine-tuning or backpropagation, achieving continuous improvement through experiential learning. We evaluate our agent's apabilities using Kaggle competitions as a case study. Following a fully automated protocol, Agent K v1.0 systematically addresses complex and multimodal data science tasks, employing Bayesian optimisation for hyperparameter tuning and feature engineering. Our new evaluation framework rigorously assesses Agent K v1.0's end-to-end capabilities to generate and send submissions starting from a Kaggle competition URL. Results demonstrate that Agent K v1.0 achieves a 92.5\% success rate across tasks, spanning tabular, computer vision, NLP, and multimodal domains. When benchmarking against 5,856 human Kaggle competitors by calculating Elo-MMR scores for each, Agent K v1.0 ranks in the top 38\%, demonstrating an overall skill level comparable to Expert-level users. Notably, its Elo-MMR score falls between the first and third quartiles of scores achieved by human Grandmasters. Furthermore, our results indicate that Agent K v1.0 has reached a performance level equivalent to Kaggle Grandmaster, with a record of 6 gold, 3 silver, and 7 bronze medals, as defined by Kaggle's progression system.
Denial of Service (DoS) attacks pose a significant threat in the realm of AI systems security, causing substantial financial losses and downtime. However, AI systems' high computational demands, dynamic behavior, and data variability make monitoring and detecting DoS attacks challenging. Nowadays, statistical and machine learning (ML)-based DoS classification and detection approaches utilize a broad range of feature selection mechanisms to select a feature subset from networking traffic datasets. Feature selection is critical in enhancing the overall model performance and attack detection accuracy while reducing the training time. In this paper, we investigate the importance of feature selection in improving ML-based detection of DoS attacks. Specifically, we explore feature contribution to the overall components in DoS traffic datasets by utilizing statistical analysis and feature engineering approaches. Our experimental findings demonstrate the usefulness of the thorough statistical analysis of DoS traffic and feature engineering in understanding the behavior of the attack and identifying the best feature selection for ML-based DoS classification and detection.
As object detection techniques continue to evolve, understanding their relationships with complementary visual tasks becomes crucial for optimising model architectures and computational resources. This paper investigates the correlations between object detection accuracy and two fundamental visual tasks: depth prediction and visual saliency prediction. Through comprehensive experiments using state-of-the-art models (DeepGaze IIE, Depth Anything, DPT-Large, and Itti's model) on COCO and Pascal VOC datasets, we find that visual saliency shows consistently stronger correlations with object detection accuracy (mA$\rho$ up to 0.459 on Pascal VOC) compared to depth prediction (mA$\rho$ up to 0.283). Our analysis reveals significant variations in these correlations across object categories, with larger objects showing correlation values up to three times higher than smaller objects. These findings suggest incorporating visual saliency features into object detection architectures could be more beneficial than depth information, particularly for specific object categories. The observed category-specific variations also provide insights for targeted feature engineering and dataset design improvements, potentially leading to more efficient and accurate object detection systems.
Time series anomaly detection (TSAD) is becoming increasingly vital due to the rapid growth of time series data across various sectors. Anomalies in web service data, for example, can signal critical incidents such as system failures or server malfunctions, necessitating timely detection and response. However, most existing TSAD methodologies rely heavily on manual feature engineering or require extensive labeled training data, while also offering limited interpretability. To address these challenges, we introduce a pioneering framework called the Time Series Anomaly Multimodal Analyzer (TAMA), which leverages the power of Large Multimodal Models (LMMs) to enhance both the detection and interpretation of anomalies in time series data. By converting time series into visual formats that LMMs can efficiently process, TAMA leverages few-shot in-context learning capabilities to reduce dependence on extensive labeled datasets. Our methodology is validated through rigorous experimentation on multiple real-world datasets, where TAMA consistently outperforms state-of-the-art methods in TSAD tasks. Additionally, TAMA provides rich, natural language-based semantic analysis, offering deeper insights into the nature of detected anomalies. Furthermore, we contribute one of the first open-source datasets that includes anomaly detection labels, anomaly type labels, and contextual description, facilitating broader exploration and advancement within this critical field. Ultimately, TAMA not only excels in anomaly detection but also provides a comprehensive approach for understanding the underlying causes of anomalies, pushing TSAD forward through innovative methodologies and insights.
Accurately predicting blood glucose (BG) levels of ICU patients is critical, as both hypoglycemia (BG < 70 mg/dL) and hyperglycemia (BG > 180 mg/dL) are associated with increased morbidity and mortality. This study presents a proof-of-concept machine learning framework, the Multi-source Irregular Time-Series Transformer (MITST), designed to predict BG levels in ICU patients. In contrast to existing methods that rely heavily on manual feature engineering or utilize limited Electronic Health Record (EHR) data sources, MITST integrates diverse clinical data--including laboratory results, medications, and vital signs without predefined aggregation. The model leverages a hierarchical Transformer architecture, designed to capture interactions among features within individual timestamps, temporal dependencies across different timestamps, and semantic relationships across multiple data sources. Evaluated using the extensive eICU database (200,859 ICU stays across 208 hospitals), MITST achieves a statistically significant ( p < 0.001 ) average improvement of 1.7 percentage points (pp) in AUROC and 1.8 pp in AUPRC over a state-of-the-art random forest baseline. Crucially, for hypoglycemia--a rare but life-threatening condition--MITST increases sensitivity by 7.2 pp, potentially enabling hundreds of earlier interventions across ICU populations. The flexible architecture of MITST allows seamless integration of new data sources without retraining the entire model, enhancing its adaptability for clinical decision support. While this study focuses on predicting BG levels, we also demonstrate MITST's ability to generalize to a distinct clinical task (in-hospital mortality prediction), highlighting its potential for broader applicability in ICU settings. MITST thus offers a robust and extensible solution for analyzing complex, multi-source, irregular time-series data.
Cognitive and neurological impairments are very common, but only a small proportion of affected individuals are diagnosed and treated, partly because of the high costs associated with frequent screening. Detecting pre-illness stages and analyzing the progression of neurological disorders through effective and efficient intelligent systems can be beneficial for timely diagnosis and early intervention. We propose using Large Language Models to extract features from free dialogues to detect cognitive decline. These features comprise high-level reasoning content-independent features (such as comprehension, decreased awareness, increased distraction, and memory problems). Our solution comprises (i) preprocessing, (ii) feature engineering via Natural Language Processing techniques and prompt engineering, (iii) feature analysis and selection to optimize performance, and (iv) classification, supported by automatic explainability. We also explore how to improve Chatgpt's direct cognitive impairment prediction capabilities using the best features in our models. Evaluation metrics obtained endorse the effectiveness of a mixed approach combining feature extraction with Chatgpt and a specialized Machine Learning model to detect cognitive decline within free-form conversational dialogues with older adults. Ultimately, our work may facilitate the development of an inexpensive, non-invasive, and rapid means of detecting and explaining cognitive decline.
Feature engineering is crucial for optimizing machine learning model performance, particularly in tabular data classification tasks. Leveraging advancements in natural language processing, this study presents a systematic approach to enrich tabular datasets with features derived from large language model embeddings. Through a comprehensive ablation study on diverse datasets, we assess the impact of RoBERTa and GPT-2 embeddings on ensemble classifiers, including Random Forest, XGBoost, and CatBoost. Results indicate that integrating embeddings with traditional numerical and categorical features often enhances predictive performance, especially on datasets with class imbalance or limited features and samples, such as UCI Adult, Heart Disease, Titanic, and Pima Indian Diabetes, with improvements particularly notable in XGBoost and CatBoost classifiers. Additionally, feature importance analysis reveals that LLM-derived features frequently rank among the most impactful for the predictions. This study provides a structured approach to embedding-based feature enrichment and illustrates its benefits in ensemble learning for tabular data.
We present a benchmark for large language models designed to tackle one of the most knowledge-intensive tasks in data science: writing feature engineering code, which requires domain knowledge in addition to a deep understanding of the underlying problem and data structure. The model is provided with a dataset description in a prompt and asked to generate code transforming it. The evaluation score is derived from the improvement achieved by an XGBoost model fit on the modified dataset compared to the original data. By an extensive evaluation of state-of-the-art models and comparison to well-established benchmarks, we demonstrate that the FeatEng of our proposal can cheaply and efficiently assess the broad capabilities of LLMs, in contrast to the existing methods.
Auto Feature Engineering (AFE) plays a crucial role in developing practical machine learning pipelines by automating the transformation of raw data into meaningful features that enhance model performance. By generating features in a data-driven manner, AFE enables the discovery of important features that may not be apparent through human experience or intuition. On the other hand, since AFE generates features based on data, there is a risk that these features may be overly adapted to the data, making it essential to assess their reliability appropriately. Unfortunately, because most AFE problems are formulated as combinatorial search problems and solved by heuristic algorithms, it has been challenging to theoretically quantify the reliability of generated features. To address this issue, we propose a new statistical test for generated features by AFE algorithms based on a framework called selective inference. As a proof of concept, we consider a simple class of tree search-based heuristic AFE algorithms, and consider the problem of testing the generated features when they are used in a linear model. The proposed test can quantify the statistical significance of the generated features in the form of $p$-values, enabling theoretically guaranteed control of the risk of false findings.
Data science tasks involving tabular data present complex challenges that require sophisticated problem-solving approaches. We propose AutoKaggle, a powerful and user-centric framework that assists data scientists in completing daily data pipelines through a collaborative multi-agent system. AutoKaggle implements an iterative development process that combines code execution, debugging, and comprehensive unit testing to ensure code correctness and logic consistency. The framework offers highly customizable workflows, allowing users to intervene at each phase, thus integrating automated intelligence with human expertise. Our universal data science toolkit, comprising validated functions for data cleaning, feature engineering, and modeling, forms the foundation of this solution, enhancing productivity by streamlining common tasks. We selected 8 Kaggle competitions to simulate data processing workflows in real-world application scenarios. Evaluation results demonstrate that AutoKaggle achieves a validation submission rate of 0.85 and a comprehensive score of 0.82 in typical data science pipelines, fully proving its effectiveness and practicality in handling complex data science tasks.