Research on Mathematical Modeling and Statistical Analysis of Complex Datasets Based on Machine Learning

This research develops and evaluates an intelligent system that integrates machine learning (ML) with Robotic Process Automation (RPA) to automate data extraction from Indonesian National ID Cards (KTP). The study provides a comparative analysis of two primary models: a Graph Neural Network (GNN) and a Convolutional Neural Network (CNN), benchmarked against a baseline RPA system without an ML component. The central hypothesis is that integrating advanced ML models into an RPA workflow will yield a highly accurate and efficient solution for document data extraction. Experimental results show a distinct performance hierarchy among the tested methods. The CNN model achieved the highest accuracy at 57.72%. In comparison, the GNN model yielded a lower accuracy of 48.81%. Both ML-driven approaches significantly outperformed the baseline RPA system, which completely failed to produce any valid extractions (0% accuracy). These quantitative findings partially support the initial hypothesis, confirming that an ML component is essential for this task. However, they also reveal that under the tested conditions, the CNN's feature extraction capabilities were more effective than the GNN's for handling the noisy, real-world data from KTP images. The results underscore both the potential and current limitations of GNNs in practical document automation pipelines, indicating that further optimization is required to surpass the performance of established computer vision models.

Machine learning (ML) is a sub-field of artificial intelligence that uses computer algorithms to extract patterns from raw data, acquire knowledge without human input, and apply this knowledge for various tasks. Traditional statistical methods that classify or regress data have limited capacity to handle large datasets that have a low signal-to-noise ratio. In contrast to traditional models, ML relies on fewer assumptions, can handle larger and more complex datasets, and does not require predictors or interactions to be pre-specified, allowing for novel relationships to be detected. In this review, we discuss the rationale for the use and applications of ML in heart failure, including disease classification, early diagnosis, early detection of decompensation, risk stratification, optimal titration of medical therapy, effective patient selection for devices, and clinical trial recruitment. We discuss how ML can be used to expedite implementation and close healthcare gaps in learning healthcare systems. We review the limitations of ML, including opaque logic and unreliable model performance in the setting of data errors or data shift. Whilst ML has great potential to improve clinical care and research in HF, the applications must be externally validated in prospective studies for broad uptake to occur.

Traffic forecasting is a crucial aspect of modern Intelligent Transportation Systems (ITS) and the Internet of Vehicles (IoV), playing a vital role in improving the safety and efficiency of daily transportation activities. Despite the valuable contributions of traditional machine learning (ML) models and advanced deep learning (DL) techniques, there persist challenges in capturing the intricate spatial and temporal dependencies inherent in traffic flow. In response to these challenges, we present GRAPHITE, an innovative framework that combines Graph Neural Networks (GNNs) and Generative Adversarial Networks (GANs) to leverage generative reasoning for efficient traffic management. Our model seamlessly integrates historical traffic volume data collected by road sensors with local spatial information encoded through knowledge graphs (KGs) associated with each sensor. These KGs offer a structured representation of relationships between traffic sensors and points of interest (POIs) in their neighborhood, thereby enhancing the comprehension of the urban context and leading to more accurate traffic predictions. Extensive experiments conducted on diverse datasets underscore the efficacy of GRAPHITE. Notably, we achieved a maximum decrease in RMSE of 31.05% compared to GAN-GRU and a maximum increase in R2 of 8.15% compared to GAN-RNN, positioning GRAPHITE as a standout solution among the current state-of-the-art approaches. Our code is available at: https://github.com/MODAL-UNINA/GRAPHITE.

Toward analyzing and synthesizing previous research in early prediction of cardiac arrest using machine learning based on a multi-layered integrative framework.

Purpose The blood–brain barrier (BBB) is a major obstacle in neurological drug development, restricting most drugs from entering the brain. To address this, computational models leveraging Artificial Intelligence (AI) and machine learning (ML) have been explored for predicting BBB permeability. This meta-review explores various computational strategies leveraging AI and ML to improve BBB permeability prediction. Methods 31 publications were included in this review following a search in PubMed Central and in the Journal of Cheminformatics. Models are categorized into three groups: (1) traditional ML models using physiochemical descriptors, (2) graph/image-based models leveraging molecular structure, and (3) encoder-based methods using SMILES representations. Results Traditional ML models achieve greater predictive accuracy due to their reliance on explicitly defined features, whereas deep learning methods, particularly graph neural networks (GNNs), show promise but require large-scale datasets and pretraining. Encoder-based methods underperform compared to traditional ML and GNNs, likely due to inadequate feature extraction. Conclusion Despite advancements, challenges such as dataset biases, model interpretability, and the need for experimental validation remain. Future research should explore multi-modal integration and generative AI to enhance BBB permeability prediction and aid drug discovery.

At first sight, distributed computing and machine learning are two distant areas in computer science. However, there are many connections, for instance in the area of graphs, which are the focus of my talk. Distributed computing has studied distributed graph algorithms for many decades. Meanwhile in machine learning, graph neural networks are picking up steam. When it comes to dealing with graphical inputs, one can almost claim that graph neural networks are an application of distributed algorithms. I will introduce central concepts in learning such as underreaching and oversquashing, which have been known in the distributed computing community for decades, as local and congest models. In addition I am going to present some algorithmic insights, and a software framework that helps with explaining learning. Generally speaking, I would like to present a path to learning for those who are familiar with distributed message passing algorithms. This talk is based on a number of papers recently published at learning conferences such as ICML and NeurIPS, co-authored by Pál András Papp and Karolis Martinkus.

The first step to building a scientific application based on machine learning is to numerically represent input data in order to enter the input data into machine learning algorithms. However, the input representation should be carefully designed for successful machine learning because the input representation directly affects the prediction accuracy of the machine learning algorithms. In this chapter, we will explore various input representations from classical feature vectors to composite data formats to understand the benefits of each data representation. In particular, we focus on graph-based input representations that can preserve both the chemical and geometric characteristics of the molecular structures. Also, we will extend the graph-based input representations into general mathematical graphs to represent the molecular structures, the crystal structures, and their composite data formats. In addition to the graph-based representations, we will explore advanced deep neural networks to process such graph data, which is called graph neural networks, and several chemical applications based on graph neural networks will be introduced. As future research, we will discuss how to feed the inter-atomic geometry into graph neural networks to prevent the information loss in geometric information of the molecules. The contents of this chapter will be useful to understand the design principles in constructing chemical databases for successful machine learning.

Antimicrobial resistance (AMR) poses a significant challenge in healthcare and public health, with organisms such as nontyphoidal Salmonella leading the way due to their escalating resistance to antimicrobial agents. This situation severely complicates the management and containment of diseases, highlighting the urgent need for more effective techniques to assess antimicrobial susceptibility. Conventional methods, including the broth microdilution technique for determining Minimum Inhibitory Concentrations (MICs), are time-consuming and require extensive manual effort. The advent of machine learning (ML) technologies offers a revolutionary approach to predicting MICs, thereby potentially increasing the efficacy of antimicrobial therapies. This paper explores the latest advancements in ML for MIC prediction, focusing on an innovative approach using Graph Neural Networks (GNNs), which could provide a novel insight into the correlation between gene fragment similarities and MIC values. Within this paper, we introduce the K-mer GNN, a novel GNN model designed for MIC prediction. The K-mer GNN model distinctively identifies and incorporates the similarities among k-mers, integrating these insights into GNN alongside k-mer features. This approach not only elevates the precision of MIC predictions but also sheds light on the genomic factors at the k-mer level that drive antimicrobial resistance.

Genomic selection serves as an effective way for crop genetic breeding, capable of significantly shortening the breeding cycle and improving the accuracy of breeding. Phenotype prediction can help identify genetic variants associated with specific phenotypes. This provides a data-driven selection criterion for genomic selection, making the selection process more efficient and targeted. Deep learning has become an important tool for phenotype prediction due to its abilities in automatic feature learning, nonlinear modeling, and high-dimensional data processing. Current deep learning models have improvements in various aspects, such as predictive performance and computation time, but they still have limitations in capturing the complex relationships between genotype and phenotype, indicating that there is still room for improvement in the accuracy of phenotype prediction. This study innovatively proposes a new method called DeepAT, which mainly includes an input layer, a data feature extraction layer, a feature relationship capture layer, and an output layer. This method can predict wheat yield based on genotype data and has innovations in the following four aspects: (1) The data feature extraction layer of DeepAT can extract representative feature vectors from high-dimensional SNP data. By introducing the ReLU activation function, it enhances the model’s ability to express nonlinear features and accelerates the model’s convergence speed; (2) DeepAT can handle high-dimensional and complex genotype data while retaining as much useful information as possible; (3) The feature relationship capture layer of DeepAT effectively captures the complex relationships between features from low-dimensional features through a self-attention mechanism; (4) Compared to traditional RNN structures, the model training process is more efficient and stable. Using a public wheat dataset from AGT, comparative experiments with three machine learning and six deep learning methods found that DeepAT exhibited better predictive performance than other methods, achieving a prediction accuracy of 99.98%, a mean squared error (MSE) of only 28.93 tones, and a Pearson correlation coefficient close to 1, with yield predicted values closely matching observed values. This method provides a new perspective for deep learning-assisted phenotype prediction and has great potential in smart breeding.

Selecting diverse molecules from unexplored areas of chemical space is one of the most important tasks for discovering novel molecules and reactions. This paper proposes a new approach for selecting a subset of diverse molecules from a given molecular list by using two existing techniques studied in machine learning and mathematical optimization: graph neural networks (GNNs) for learning vector representation of molecules and a diverse-selection framework called submodular function maximization. Our method, called SubMo-GNN, first trains a GNN with property prediction tasks, and then the trained GNN transforms molecular graphs into molecular vectors, which capture both properties and structures of molecules. Finally, to obtain a subset of diverse molecules, we define a submodular function, which quantifies the diversity of molecular vectors, and find a subset of molecular vectors with a large submodular function value. This can be done efficiently by using the greedy algorithm, and the diversity of selected molecules measured by the submodular function value is mathematically guaranteed to be at least 63% of that of an optimal selection. We also introduce a new evaluation criterion to measure the diversity of selected molecules based on molecular properties. Computational experiments confirm that our SubMo-GNN successfully selects diverse molecules from the QM9 dataset regarding the property-based criterion, while performing comparably to existing methods regarding standard structure-based criteria. We also demonstrate that SubMo-GNN with a GNN trained on the QM9 dataset can select diverse molecules even from other MoleculeNet datasets whose domains are different from the QM9 dataset. The proposed method enables researchers to obtain diverse sets of molecules for discovering new molecules and novel chemical reactions, and the proposed diversity criterion is useful for discussing the diversity of molecular libraries from a new property-based perspective.

A realistic model extraction attack against graph neural networks

Machine learning has radically changed the way problems in various disciplines are solved but faces limitations in tackling increasingly complex and high-dimensional data. Quantum machine learning emerges as a burgeoning paradigm, harnessing the principles of quantum mechanics to potentially surpass classical approaches. This paper delves into the core concepts of quantum machine learning, exploring its algorithms and challenges. The incorporation of quantum mechanics in machine learning algorithms offers a more expressive way to represent data compared to classical methods by capturing intricate relationships within complex datasets. Superposition and entanglement empower the development of algorithms that can tackle computationally expensive tasks in classical machine learning, particularly in high-dimensional spaces. Limited qubit count and susceptibility to noise in current quantum computers hinder the practical implementation of quantum machine learning for large-scale problems. Designing and optimizing efficient quantum algorithms tailored to specific machine learning tasks remains an active area of research. The paper concludes by highlighting the immense potential of quantum machine learning to revolutionize various fields, from materials science and drug discovery to finance and artificial intelligence.

Graph representational learning can detect topological patterns by leveraging both the network structure as well as nodal features. The basis of our exploration involves the application of graph neural network architectures and machine learning to resting-state functional Magnetic Resonance Imaging (rs-fMRI) data for the purpose of detecting schizophrenia. Our study uses single-site data to avoid the shortcomings in generalizability of neuroimaging data obtained from multiple sites. The performance of our graph neural network models is on par with that of our machine learning models, each of which is trained using 69 graph-theoretical measures computed from functional correlations between various regions of interest (ROI) in a brain graph. Our deep graph convolutional neural network (DGCNN) demonstrates a promising average accuracy score of 0.82 and a sensitivity score of 0.84. This study provides insights into the role of advanced graph theoretical methods and machine learning on fMRI data to detect schizophrenia by harnessing changes in brain functional connectivity. The results of this study demonstrate the capabilities of using both traditional ML techniques as well as graph neural network-based methods to detect schizophrenia using features extracted from fMRI data. The study also proposes two methods to obtain potential biomarkers for the disease, many of which are corroborated by research in this area and can further help in the understanding of schizophrenia as a mental disorder.

Machine learning (ML) is a branch of artificial intelligence. ML is revolutionizing various areas of chemistry by enhancing predictions of chemical properties, uncovering hidden patterns in complex data, and accelerating the discovery of new compounds. Machine learning is also accelerating research and development in the complex and limited data fields of coordination and inorganic chemistry. This paper examines the advancements in inorganic and coordination chemistry enabled by the application of ML. These advancements include the prediction of chemical properties, the design of effective catalysts, spectroscopy, and the analysis of compound structures. This paper discusses case studies where ML techniques are effectively applied to research and development in inorganic and coordination chemistry. In the end of this paper, the key challenges in the path of using ML techniques in fostering innovation in inorganic and coordination chemistry are highlighted.

Potatoes are an important crop in the world; they are the main source of food for a large number of people globally and also provide an income for many people. The true forecasting of potato yields is a determining factor for the rational use and maximization of agricultural practices, responsible management of the resources, and wider regions’ food security. The latest discoveries in machine learning and deep learning provide new directions to yield prediction models more accurately and sparingly. From the study, we evaluated different types of predictive models, including K-nearest neighbors (KNN), gradient boosting, XGBoost, and multilayer perceptron that use machine learning, as well as graph neural networks (GNNs), gated recurrent units (GRUs), and long short-term memory networks (LSTM), which are popular in deep learning models. These models are evaluated on the basis of some performance measures like mean squared error (MSE), root mean squared error (RMSE), and mean absolute error (MAE) to know how much they accurately predict the potato yields. The terminal results show that although gradient boosting and XGBoost algorithms are good at potato yield prediction, GNNs and LSTMs not only have the advantage of high accuracy but also capture the complex spatial and temporal patterns in the data. Gradient boosting resulted in an MSE of 0.03438 and an R2 of 0.49168, while XGBoost had an MSE of 0.03583 and an R2 of 0.35106. Out of all deep learning models, GNNs displayed an MSE of 0.02363 and an R2 of 0.51719, excelling in the overall performance. LSTMs and GRUs were reported to be very promising as well, with LSTMs comprehending an MSE of 0.03177 and GRUs grabbing an MSE of 0.03150. These findings underscore the potential of advanced predictive models to support sustainable agricultural practices and informed decision-making in the context of potato farming.