Graph Machine Learning to Map and Predict Customer Journeys and Churn

Graph machine-learning (ML) methods have recently attracted great attention and have made significant progress in graph applications. To date, most graph ML approaches have been evaluated on social networks, but they have not been comprehensively reviewed in the health informatics domain. Herein, a review of graph ML methods and their applications in the disease prediction domain based on electronic health data is presented in this study from two levels: node classification and link prediction. Commonly used graph ML approaches for these two levels are shallow embedding and graph neural networks (GNN). This study performs comprehensive research to identify articles that applied or proposed graph ML models on disease prediction using electronic health data. We considered journals and conferences from four digital library databases (i.e., PubMed, Scopus, ACM digital library, and IEEEXplore). Based on the identified articles, we review the present status of and trends in graph ML approaches for disease prediction using electronic health data. Even though GNN-based models have achieved outstanding results compared with the traditional ML methods in a wide range of disease prediction tasks, they still confront interpretability and dynamic graph challenges. Though the disease prediction field using ML techniques is still emerging, GNN-based models have the potential to be an excellent approach for disease prediction, which can be used in medical diagnosis, treatment, and the prognosis of diseases.

In retail, strategies in increasing sales through innovation and customer experience can be a critical factor in business success. In this case, artificial intelligence can be used to analyze customer data and market trends to develop innovations and customer experiences that can increase sales. To achieve this goal, it is necessary to implement an effective data management strategy and the use of appropriate technology to collect and analyze customer data in real-time. Thus, retail businesses can understand customer behavior, and design innovations that suit their needs. In addition, artificial intelligence can help retail businesses in the development of effective and relevant marketing strategies, leading to increased customer traction and experience. Through data analysis, retail businesses can identify market trends and customer needs, and develop innovative solutions that can improve customer experience. In addition, artificial intelligence can help retail businesses in developing effective and relevant marketing strategies, leading to increased customer attraction and experience.

Transparency and accountability have become major concerns for black-box machine learning (ML) models. Proper explanations for the model behavior increase model transparency and help researchers develop more accountable models. Graph neural networks (GNN) have recently shown superior performance in many graph ML problems than traditional methods, and explaining them has attracted increased interest. However, GNN explanation for link prediction (LP) is lacking in the literature. LP is an essential GNN task and corresponds to web applications like recommendation and sponsored search on web. Given existing GNN explanation methods only address node/graph-level tasks, we propose Path-based GNN Explanation for heterogeneous Link prediction (PaGE-Link) that generates explanations with connection interpretability, enjoys model scalability, and handles graph heterogeneity. Qualitatively, PaGE-Link can generate explanations as paths connecting a node pair, which naturally captures connections between the two nodes and easily transfer to human-interpretable explanations. Quantitatively, explanations generated by PaGE-Link improve AUC for recommendation on citation and user-item graphs by 9 - 35% and are chosen as better by 78.79% of responses in human evaluation.

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.

Graph neural networks (GNNs) based on message passing have achieved remarkable performance in graph machine learning. By combining it with the power of pseudo labeling, one can further push forward the performance on the task of semi-supervised node classification. However, most existing works assume that the training node labels are purely noise-free, while this strong assumption usually does not hold in practice. GNNs will overfit the noisy training labels and the adverse effects of mislabeled nodes can be exaggerated by being propagated to the remaining nodes through the graph structure, exacerbating the model failure. Worse still, the noisy pseudo labels could also largely undermine the model's reliability without special treatment. In this paper, we revisit the role of (1) message passing and (2) pseudo labels in the studied problem and try to address two denoising subproblems from the model architecture and algorithm perspective, respectively. Specifically, we first develop a label-noise robust GNN that discards the coupled message-passing scheme. Despite its simple architecture, this learning backbone prevents overfitting to noisy labels and also inherently avoids the noise propagation issue. Moreover, we propose a novel reliable graph pseudo labeling algorithm that can effectively leverage the knowledge of unlabeled nodes while mitigating the adverse effects of noisy pseudo labels. Based on those novel designs, we can attain exceptional effectiveness and efficiency in solving the studied problem. We conduct extensive experiments on benchmark datasets for semi-supervised node classification with different levels of label noise and show new state-of-the-art performance. The code is available at https://github.com/DND-NET/DND-NET.

Accelerated prediction of molecular properties for per- and polyfluoroalkyl substances using graph neural networks with adjacency-free message passing.

The application of supramolecular chemistry on solid surfaces has received extensive attention in the past few decades. To date, combining experiments with quantum mechanical or molecular dynamic methods represents the key strategy to explore the molecular self-assembled structures, which is, however, often laborious. Recently, machine learning (ML) has become one of the most exciting tools in material research, allowing for both efficiency and accuracy in predicting molecular properties. In this work, we constructed a graph neural network to predict the self-assembly of functional polycyclic aromatic hydrocarbons (PAHs) on metal surfaces. Using scanning tunneling microscopy (STM), we characterized the self-assembled nanostructures of a homologous series of PAH molecules on different metal surfaces to construct an experimental data set for model training. Compared with traditional ML algorithms, our model exhibits better predictive performance. Finally, the generalization of the model is further verified by comparing the ML predictions and experimental results of different functionalized molecule. Our results demonstrate training experimental data sets to produce a predictive ML model of molecular self-assembly with generalization performance, which allows for the predictive design of nanostructures with functional molecules.

Amidst the shifting tides of the educational landscape, this research article embarks on a transformative journey delving into the fusion of theoretical principles and pragmatic implementations within the realm of Graph Machine Learning (GML), particularly accentuated within the sphere of nature, environment, and pollution technology. GML emerges as a potent and indispensable tool, adeptly leveraging the intrinsic interconnectedness embedded within environmental datasets. Its application extends far beyond mere analysis towards the profound ability to forecast ecological patterns, prescribe sustainable interventions, and tailor pollution mitigation strategies with precision and efficacy. This article does not merely scratch the surface of GML’s applications but dives deep into its tangible implementations, unraveling its potential to revolutionize environmental science and pollution technology. It endeavors to bridge the gap between theory and practice, weaving together relevant ecological theories and empirical evidence that underpin the theoretical foundations supporting GML’s practical utility in environmental domains. By synthesizing theoretical insights with real-world applications, this research elucidates the profound transformative potential of GML, paving the way for proactive and data-driven approaches toward addressing pressing environmental challenges. In essence, this harmonization of theory and application catalyzes advancing the adoption of GML in environmental science and pollution technology. It not only illuminates the path towards sustainable practices but also lays the groundwork for fostering a holistic understanding of our ecosystem. Through this integration, GML emerges as a beacon guiding us toward a future where environmental stewardship is informed by data-driven insights, leading to more effective and sustainable solutions for the benefit of our planet and future generations.

The current advancement in quantum computers has been focusing on increasing the number of qubits and enhancing their fidelity. However, the available quantum devices, known as Intermediate Scale Quantum (NISQ) computers, still suffer from different sources of noise that impact their reliability. Thus, practical noise modeling is of great importance in the development of quantum error mitigation approaches. In this paper, we propose a Machine Learning (ML)-based scheme to predict the output fidelity of the quantum circuit executed on NISQ devices. We show the benefit of using Graph Neural Network (GNN)-based models compared to traditional ML-based models in capturing the quantum circuit structure in addition to its gates’ features, which enable characterizing unpredicted quantum circuit errors. We use different metrics to measure the fidelity of the quantum circuit output. Our experimental results using different quantum algorithms executed on IBM Q Guadalupe quantum computer show the high prediction accuracy of our ML reliability models. Our results also show that our models can guide the single-qubit gate rescheduling to improve the output fidelity of the quantum circuit without the need for prior execution of dedicated calibration circuits.

Growth in system complexity increases the need for automated techniques dedicated to different log analysis tasks such as Log-based Anomaly Detection (LAD). The latter has been widely addressed in the literature, mostly by means of a variety of deep learning techniques. However, despite their many advantages, that focus on deep learning techniques is somewhat arbitrary as traditional Machine Learning (ML) techniques may perform well in many cases, depending on the context and datasets. In the same vein, semi-supervised techniques deserve the same attention as supervised techniques since the former have clear practical advantages. Further, current evaluations mostly rely on the assessment of detection accuracy. However, this is not enough to decide whether or not a specific ML technique is suitable to address the LAD problem in a given context. Other aspects to consider include training and prediction times as well as the sensitivity to hyperparameter tuning, which in practice matters to engineers. In this paper, we present a comprehensive empirical study, in which we evaluate a wide array of supervised and semi-supervised, traditional and deep ML techniques w.r.t. four evaluation criteria: detection accuracy, time performance, sensitivity of detection accuracy and time performance to hyperparameter tuning. Our goal is to provide much stronger and comprehensive evidence regarding the relative advantages and drawbacks of alternative techniques for LAD. The experimental results show that supervised traditional and deep ML techniques fare similarly in terms of their detection accuracy and prediction time on most of the benchmark datasets considered in our study. Moreover, overall, sensitivity analysis to hyperparameter tuning with respect to detection accuracy shows that supervised traditional ML techniques are less sensitive than deep learning techniques. Further, semi-supervised techniques yield significantly worse detection accuracy than supervised techniques.

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.

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.

AI’s 10 to Watch, 2022

The rate of non-medical use of opioid drugs has increased markedly since the early 2000s. Due to this non-medical use, abusers suffer from different adverse effects that include physical and psychological problems. Many studies have been done to detect Drug Abuse (DA) events from social media data using machine learning and deep learning concepts. Moreover, Graph Neural Networks (GNNs) have recently become popular in text classification tasks due to their high accuracy and capability to handle complex structures. In this work, we collect drugs-related Twitter data (tweets) and build text graphs (corpus-level and document-level) to capture word-word, document-word, and document-document relations. Then we apply different GNN models on those text graphs and thus turn the text classification task into a node classification (for corpus-level graph) and graph classification (for document-level graph) task to detect DA events. Finally, we compare our graph-based DA detection models with different types of baselines models, including rule-based, traditional machine learning, and deep learning models. Our result shows graph-based models outperform the traditional machine learning and deep learning-based models.

This paper introduces a novel approach for classifying multidimensional physiological and clinical data using Synolitic Graph Neural Networks (SGNNs). SGNNs are particularly good for addressing the challenges posed by high-dimensional datasets, particularly in healthcare, where traditional machine learning and Artificial Intelligence methods often struggle to find global optima due to the “curse of dimensionality”. To apply Geometric Deep Learning we propose a synolitic or ensemble graph representation of the data, a universal method that transforms any multidimensional dataset into a network, utilising only class labels from training data. The paper demonstrates the effectiveness of this approach through two classification tasks: synthetic and fMRI data from cognitive tasks. Convolutional Graph Neural Network architecture is then applied, and the results are compared with established machine learning algorithms. The findings highlight the robustness and interpretability of SGNNs in solving complex, high-dimensional classification problems.