Graph classification is a challenging problem owing to the difficulty in quantifying the similarity between graphs or representing graphs as vectors, though there have been a few methods using graph kernels or graph neural networks (GNNs). Graph kernels often suffer from computational costs and manual feature engineering, while GNNs commonly utilize global pooling operations, risking the loss of structural or semantic information. This work introduces Graph Reference Distribution Learning (GRDL), an efficient and accurate graph classification method. GRDL treats each graph's latent node embeddings given by GNN layers as a discrete distribution, enabling direct classification without global pooling, based on maximum mean discrepancy to adaptively learned reference distributions. To fully understand this new model (the existing theories do not apply) and guide its configuration (e.g., network architecture, references' sizes, number, and regularization) for practical use, we derive generalization error bounds for GRDL and verify them numerically. More importantly, our theoretical and numerical results both show that GRDL has a stronger generalization ability than GNNs with global pooling operations. Experiments on moderate-scale and large-scale graph datasets show the superiority of GRDL over the state-of-the-art, emphasizing its remarkable efficiency, being at least 10 times faster than leading competitors in both training and inference stages.
Modern deep learning continues to achieve outstanding performance on an astounding variety of high-dimensional tasks. In practice, this is obtained by fitting deep neural models to all the input data with minimal feature engineering, thus sacrificing interpretability in many cases. However, in applications such as medicine, where interpretability is crucial, feature subset selection becomes an important problem. Metaheuristics such as Binary Differential Evolution are a popular approach to feature selection, and the research literature continues to introduce novel ideas, drawn from quantum computing and chaos theory, for instance, to improve them. In this paper, we demonstrate that introducing chaos-generated variables, generated from considerations of the Lyapunov time, in place of random variables in quantum-inspired metaheuristics significantly improves their performance on high-dimensional medical classification tasks and outperforms other approaches. We show that this chaos-induced improvement is a general phenomenon by demonstrating it for multiple varieties of underlying quantum-inspired metaheuristics. Performance is further enhanced through Lasso-assisted feature pruning. At the implementation level, we vastly speed up our algorithms through a scalable island-based computing cluster parallelization technique.
Train operational incidents are so far diagnosed individually and manually by train maintenance technicians. In order to assist maintenance crews in their responsiveness and task prioritization, a learning machine is developed and deployed in production to suggest diagnostics to train technicians on their phones, tablets or laptops as soon as a train incident is declared. A feedback loop allows to take into account the actual diagnose by designated train maintenance experts to refine the learning machine. By formulating the problem as a discrete set classification task, feature engineering methods are proposed to extract physically plausible sets of events from traces generated on-board railway vehicles. The latter feed an original ensemble classifier to class incidents by their potential technical cause. Finally, the resulting model is trained and validated using real operational data and deployed on a cloud platform. Future work will explore how the extracted sets of events can be used to avoid incidents by assisting human experts in the creation predictive maintenance alerts.
The construction of high-quality numerical features is critical to any quantitative data analysis. Feature engineering has been historically addressed by carefully hand-crafting data representations based on domain expertise. This work views the internal representations of modern deep neural networks (DNNs), called embeddings, as an automated form of traditional feature engineering. For trained DNNs, we show that these embeddings can reveal interpretable, high-level concepts in unstructured sample data. We use these embeddings in natural language and computer vision tasks to uncover both inherent heterogeneity in the underlying data and human-understandable explanations for it. In particular, we find empirical evidence that there is inherent separability between real data and that generated from AI models.
Venous thromboembolism (VTE) is a critical cardiovascular condition, encompassing deep vein thrombosis (DVT) and pulmonary embolism (PE). Accurate and timely identification of VTE is essential for effective medical care. This study builds upon our previous work, which addressed VTE detection using deep learning methods for DVT and a hybrid approach combining deep learning and rule-based classification for PE. Our earlier approaches, while effective, had two major limitations: they were complex and required expert involvement for feature engineering of the rule set. To overcome these challenges, we utilize the Mamba architecture-based classifier. This model achieves remarkable results, with a 97\% accuracy and F1 score on the DVT dataset and a 98\% accuracy and F1 score on the PE dataset. In contrast to the previous hybrid method on PE identification, the Mamba classifier eliminates the need for hand-engineered rules, significantly reducing model complexity while maintaining comparable performance. Additionally, we evaluated a lightweight Large Language Model (LLM), Phi-3 Mini, in detecting VTE. While this model delivers competitive results, outperforming the baseline BERT models, it proves to be computationally intensive due to its larger parameter set. Our evaluation shows that the Mamba-based model demonstrates superior performance and efficiency in VTE identification, offering an effective solution to the limitations of previous approaches.
This full paper in the research track evaluates the usage of data logged from cybersecurity exercises in order to predict students who are potentially at risk of performing poorly. Hands-on exercises are essential for learning since they enable students to practice their skills. In cybersecurity, hands-on exercises are often complex and require knowledge of many topics. Therefore, students may miss solutions due to gaps in their knowledge and become frustrated, which impedes their learning. Targeted aid by the instructor helps, but since the instructor's time is limited, efficient ways to detect struggling students are needed. This paper develops automated tools to predict when a student is having difficulty. We formed a dataset with the actions of 313 students from two countries and two learning environments: KYPO CRP and EDURange. These data are used in machine learning algorithms to predict the success of students in exercises deployed in these environments. After extracting features from the data, we trained and cross-validated eight classifiers for predicting the exercise outcome and evaluated their predictive power. The contribution of this paper is comparing two approaches to feature engineering, modeling, and classification performance on data from two learning environments. Using the features from either learning environment, we were able to detect and distinguish between successful and struggling students. A decision tree classifier achieved the highest balanced accuracy and sensitivity with data from both learning environments. The results show that activity data from cybersecurity exercises are suitable for predicting student success. In a potential application, such models can aid instructors in detecting struggling students and providing targeted help. We publish data and code for building these models so that others can adopt or adapt them.
This paper explores humor detection through a linguistic lens, prioritizing syntactic, semantic, and contextual features over computational methods in Natural Language Processing. We categorize features into syntactic, semantic, and contextual dimensions, including lexicons, structural statistics, Word2Vec, WordNet, and phonetic style. Our proposed model, Colbert, utilizes BERT embeddings and parallel hidden layers to capture sentence congruity. By combining syntactic, semantic, and contextual features, we train Colbert for humor detection. Feature engineering examines essential syntactic and semantic features alongside BERT embeddings. SHAP interpretations and decision trees identify influential features, revealing that a holistic approach improves humor detection accuracy on unseen data. Integrating linguistic cues from different dimensions enhances the model's ability to understand humor complexity beyond traditional computational methods.
In an era where personalized technology is increasingly intertwined with daily life, traditional eye-tracking systems and autofocal glasses face a significant challenge: the need for frequent, user-specific calibration, which impedes their practicality. This study introduces a groundbreaking calibration-free method for estimating focal depth, leveraging machine learning techniques to analyze eye movement features within short sequences. Our approach, distinguished by its innovative use of LSTM networks and domain-specific feature engineering, achieves a mean absolute error (MAE) of less than 10 cm, setting a new focal depth estimation accuracy standard. This advancement promises to enhance the usability of autofocal glasses and pave the way for their seamless integration into extended reality environments, marking a significant leap forward in personalized visual technology.
Deep Learning (DL) methods have been used for electrocardiogram (ECG) processing in a wide variety of tasks, demonstrating good performance compared with traditional signal processing algorithms. These methods offer an efficient framework with a limited need for apriori data pre-processing and feature engineering. While several studies use this approach for ECG signal delineation, a significant gap persists between the expected and the actual outcome. Existing methods rely on a sample-to-sample classifier. However, the clinical expected outcome consists of a set of onset, offset, and peak for the different waves that compose each R-R interval. To align the actual with the expected output, it is necessary to incorporate post-processing algorithms. This counteracts two of the main advantages of DL models, since these algorithms are based on assumptions and slow down the method's performance. In this paper, we present Keypoint Estimation for Electrocardiogram Delineation (KEED), a novel DL model designed for keypoint estimation, which organically offers an output aligned with clinical expectations. By standing apart from the conventional sample-to-sample classifier, we achieve two benefits: (i) Eliminate the need for additional post-processing, and (ii) Establish a flexible framework that allows the adjustment of the threshold value considering the sensitivity-specificity tradeoff regarding the particular clinical requirements. The proposed method's performance is compared with state-of-the-art (SOTA) signal processing methods. Remarkably, KEED significantly outperforms despite being optimized with an extremely limited annotated data. In addition, KEED decreases the inference time by a factor ranging from 52x to 703x.
Multivariate Time Series Classification (MTSC) is a ubiquitous problem in science and engineering, particularly in neuroscience, where most data acquisition modalities involve the simultaneous time-dependent recording of brain activity in multiple brain regions. In recent years, Random Convolutional Kernel models such as ROCKET and MiniRocket have emerged as highly effective time series classification algorithms, capable of achieving state-of-the-art accuracy results with low computational load. Despite their success, these types of models face two major challenges when employed in neuroscience: 1) they struggle to deal with high-dimensional data such as EEG and MEG, and 2) they are difficult to interpret. In this work, we present a novel ROCKET-based algorithm, named Detach-Rocket Ensemble, that is specifically designed to address these two problems in MTSC. Our algorithm leverages pruning to provide an integrated estimation of channel importance, and ensembles to achieve better accuracy and provide a label probability. Using a synthetic multivariate time series classification dataset in which we control the amount of information carried by each of the channels, we first show that our algorithm is able to correctly recover the channel importance for classification. Then, using two real-world datasets, a MEG dataset and an EEG dataset, we show that Detach-Rocket Ensemble is able to provide both interpretable channel relevance and competitive classification accuracy, even when applied directly to the raw brain data, without the need for feature engineering.
The early and accurate diagnosis of sepsis is critical for enhancing patient outcomes. This study aims to use heart rate variability (HRV) features to develop an effective predictive model for sepsis detection. Critical HRV features are identified through feature engineering methods, including statistical bootstrapping and the Boruta algorithm, after which XGBoost and Random Forest classifiers are trained with differential hyperparameter settings. In addition, ensemble models are constructed to pool the prediction probabilities of high-recall and high-precision classifiers and improve model performance. Finally, a neural network model is trained on the HRV features, achieving an F1 score of 0.805, a precision of 0.851, and a recall of 0.763. The best-performing machine learning model is compared to this neural network through an interpretability analysis, where Local Interpretable Model-agnostic Explanations are implemented to determine decision-making criterion based on numerical ranges and thresholds for specific features. This study not only highlights the efficacy of HRV in automated sepsis diagnosis but also increases the transparency of black box outputs, maximizing clinical applicability.
Road traffic congestion prediction is a crucial component of intelligent transportation systems, since it enables proactive traffic management, enhances suburban experience, reduces environmental impact, and improves overall safety and efficiency. Although there are several public datasets, especially for metropolitan areas, these datasets may not be applicable to practical scenarios due to insufficiency in the scale of data (i.e. number of sensors and road links) and several external factors like different characteristics of the target area such as urban, highways and the data collection location. To address this, this paper introduces a novel IBB Traffic graph dataset as an alternative benchmark dataset to mitigate these limitations and enrich the literature with new geographical characteristics. IBB Traffic graph dataset covers the sensor data collected at 2451 distinct locations. Moreover, we propose a novel Road Traffic Prediction Model that strengthens temporal links through feature engineering, node embedding with GLEE to represent inter-related relationships within the traffic network, and traffic prediction with ExtraTrees. The results indicate that the proposed model consistently outperforms the baseline models, demonstrating an average accuracy improvement of 4%.
Automated Machine Learning (AutoML) offers a promising approach to streamline the training of machine learning models. However, existing AutoML frameworks are often limited to unimodal scenarios and require extensive manual configuration. Recent advancements in Large Language Models (LLMs) have showcased their exceptional abilities in reasoning, interaction, and code generation, presenting an opportunity to develop a more automated and user-friendly framework. To this end, we introduce AutoM3L, an innovative Automated Multimodal Machine Learning framework that leverages LLMs as controllers to automatically construct multimodal training pipelines. AutoM3L comprehends data modalities and selects appropriate models based on user requirements, providing automation and interactivity. By eliminating the need for manual feature engineering and hyperparameter optimization, our framework simplifies user engagement and enables customization through directives, addressing the limitations of previous rule-based AutoML approaches. We evaluate the performance of AutoM3L on six diverse multimodal datasets spanning classification, regression, and retrieval tasks, as well as a comprehensive set of unimodal datasets. The results demonstrate that AutoM3L achieves competitive or superior performance compared to traditional rule-based AutoML methods. Furthermore, a user study highlights the user-friendliness and usability of our framework, compared to the rule-based AutoML methods.
With the rapid development of artificial intelligence (AI), large language models (LLMs) have shown strong capabilities in natural language understanding, reasoning, and generation, attracting amounts of research interest in applying LLMs to health and medicine. Critical care medicine (CCM) provides diagnosis and treatment for critically ill patients who often require intensive monitoring and interventions in intensive care units (ICUs). Can LLMs be applied to CCM? Are LLMs just like stochastic parrots or ICU experts in assisting clinical decision-making? This scoping review aims to provide a panoramic portrait of the application of LLMs in CCM. Literature in seven databases, including PubMed, Embase, Scopus, Web of Science, CINAHL, IEEE Xplore, and ACM Digital Library, were searched from January 1, 2019, to June 10, 2024. Peer-reviewed journal and conference articles that discussed the application of LLMs in critical care settings were included. From an initial 619 articles, 24 were selected for final review. This review grouped applications of LLMs in CCM into three categories: clinical decision support, medical documentation and reporting, and medical education and doctor-patient communication. LLMs have advantages in handling unstructured data and do not require manual feature engineering. Meanwhile, applying LLMs to CCM faces challenges, including hallucinations, poor interpretability, bias and alignment challenges, and privacy and ethics issues. Future research should enhance model reliability and interpretability, integrate up-to-date medical knowledge, and strengthen privacy and ethical guidelines. As LLMs evolve, they could become key tools in CCM to help improve patient outcomes and optimize healthcare delivery. This study is the first review of LLMs in CCM, aiding researchers, clinicians, and policymakers to understand the current status and future potentials of LLMs in CCM.
We present RelBench, a public benchmark for solving predictive tasks over relational databases with graph neural networks. RelBench provides databases and tasks spanning diverse domains and scales, and is intended to be a foundational infrastructure for future research. We use RelBench to conduct the first comprehensive study of Relational Deep Learning (RDL) (Fey et al., 2024), which combines graph neural network predictive models with (deep) tabular models that extract initial entity-level representations from raw tables. End-to-end learned RDL models fully exploit the predictive signal encoded in primary-foreign key links, marking a significant shift away from the dominant paradigm of manual feature engineering combined with tabular models. To thoroughly evaluate RDL against this prior gold-standard, we conduct an in-depth user study where an experienced data scientist manually engineers features for each task. In this study, RDL learns better models whilst reducing human work needed by more than an order of magnitude. This demonstrates the power of deep learning for solving predictive tasks over relational databases, opening up many new research opportunities enabled by RelBench.
Non-Abelian braiding has attracted substantial attention because of its pivotal role in describing the exchange behaviour of anyons, in which the input and outcome of non-Abelian braiding are connected by a unitary matrix. Implementing braiding in a classical system can assist the experimental investigation of non-Abelian physics. However, the design of non-Abelian gauge fields faces numerous challenges stemmed from the intricate interplay of group structures, Lie algebra properties, representation theory, topology, and symmetry breaking. The extreme diversity makes it a powerful tool for the study of condensed matter physics. Whereas the widely used artificial intelligence with data-driven approaches has greatly promoted the development of physics, most works are limited on the data-to-data design. Here we propose a self-reasoning assistant learning framework capable of directly generating non-Abelian gauge fields. This framework utilizes the forward diffusion process to capture and reproduce the complex patterns and details inherent in the target distribution through continuous transformation. Then the reverse diffusion process is used to make the generated data closer to the distribution of the original situation. Thus, it owns strong self-reasoning capabilities, allowing to automatically discover the feature representation and capture more subtle relationships from the dataset. Moreover, the self-reasoning eliminates the need for manual feature engineering and simplifies the process of model building. Our framework offers a disruptive paradigm shift to parse complex physical processes, automatically uncovering patterns from massive datasets.
The COVID-19 pandemic has underscored the necessity for advanced diagnostic tools in global health systems. Infrared Thermography (IRT) has proven to be a crucial non-contact method for measuring body temperature, vital for identifying febrile conditions associated with infectious diseases like COVID-19. Traditional non-contact infrared thermometers (NCITs) often exhibit significant variability in readings. To address this, we integrated machine learning algorithms with IRT to enhance the accuracy and reliability of temperature measurements. Our study systematically evaluated various regression models using heuristic feature engineering techniques, focusing on features' physiological relevance and statistical significance. The Convolutional Neural Network (CNN) model, utilizing these techniques, achieved the lowest RMSE of 0.2223, demonstrating superior performance compared to results reported in previous literature. Among non-neural network models, the Binning method achieved the best performance with an RMSE of 0.2296. Our findings highlight the potential of combining advanced feature engineering with machine learning to improve diagnostic tools' effectiveness, with implications extending to other non-contact or remote sensing biomedical applications. This paper offers a comprehensive analysis of these methodologies, providing a foundation for future research in the field of non-invasive medical diagnostics.
This study presents novel predictive models using Graph Neural Networks (GNNs) for simulating thermal dynamics in Laser Powder Bed Fusion (L-PBF) processes. By developing and validating Single-Laser GNN (SL-GNN) and Multi-Laser GNN (ML-GNN) surrogates, the research introduces a scalable data-driven approach that learns fundamental physics from small-scale Finite Element Analysis (FEA) simulations and applies them to larger domains. Achieving a Mean Absolute Percentage Error (MAPE) of 3.77% with the baseline SL-GNN model, GNNs effectively learn from high-resolution simulations and generalize well across larger geometries. The proposed models capture the complexity of the heat transfer process in L-PBF while significantly reducing computational costs. For example, a thermomechanical simulation for a 2 mm x 2 mm domain typically requires about 4 hours, whereas the SL-GNN model can predict thermal distributions almost instantly. Calibrating models to larger domains enhances predictive performance, with significant drops in MAPE for 3 mm x 3 mm and 4 mm x 4 mm domains, highlighting the scalability and efficiency of this approach. Additionally, models show a decreasing trend in Root Mean Square Error (RMSE) when tuned to larger domains, suggesting potential for becoming geometry-agnostic. The interaction of multiple lasers complicates heat transfer, necessitating larger model architectures and advanced feature engineering. Using hyperparameters from Gaussian process-based Bayesian optimization, the best ML-GNN model demonstrates a 46.4% improvement in MAPE over the baseline ML-GNN model. In summary, this approach enables more efficient and flexible predictive modeling in L-PBF additive manufacturing.
The digital revolution and the advent of the world wide web have transformed human communication, notably through the emergence of memes. While memes are a popular and straightforward form of expression, they can also be used to spread misinformation and hate due to their anonymity and ease of use. In response to these challenges, this paper introduces a solution developed by team 'Baseline' for the AI Singapore Online Safety Prize Challenge. Focusing on computational efficiency and feature engineering, the solution achieved an AUROC of 0.76 and an accuracy of 0.69 on the test dataset. As key features, the solution leverages the inherent probabilistic capabilities of large Vision-Language Models (VLMs) to generate task-adapted feature encodings from text, and applies a distilled quantization tailored to the specific cultural nuances present in Singapore. This type of processing and fine-tuning can be adapted to various visual and textual understanding and classification tasks, and even applied on private VLMs such as OpenAI's GPT. Finally it can eliminate the need for extensive model training on large GPUs for resource constrained applications, also offering a solution when little or no data is available.
We aim to evaluate the efficacy of traditional machine learning and large language models (LLMs) in classifying anxiety and depression from long conversational transcripts. We fine-tune both established transformer models (BERT, RoBERTa, Longformer) and more recent large models (Mistral-7B), trained a Support Vector Machine with feature engineering, and assessed GPT models through prompting. We observe that state-of-the-art models fail to enhance classification outcomes compared to traditional machine learning methods.