Graph Neural Network-Based Framework for Real-Time Financial Fraud Detection in Digital Payment Ecosystems

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

In this paper we study the influence of key-scheduling algorithms on the strength of blockciphers. We show that the key-scheduling algorithms of many blockciphers inherit obvious relationships between keys, and use these key relations to attack the blockciphers. Two new types of attacks are described: New chosen plaintext reductions of the complexity of exhaustive search attacks (and the faster variants based on complementation properties), and new low-complexity chosen key attacks. These attacks are independent of the number of rounds of the cryptosystems and of the details of the F-function and may have very small complexities. These attacks show that the key-scheduling algorithm should be carefully designed and that its structure should not be too simple. These attacks are applicable to both variants of LOKI and to Lucifer. DES is not vulnerable to the related keys attacks since the shift pattern in the key-scheduling algorithm is not the same in all the rounds.

Recommendation systems is the core of most online experiences, guiding people to the right products, films, music, courses, and even social links when the choices are overwhelming. They work by learning from large interaction logs and applying predictive models to surface content that fits each user’s tastes, steadily improving as algorithms and data grow richer. As AI and deep learning have developed, classic strategies like collaborative filtering and content-based filtering are increasingly paired with, or superseded by, neural architectures that can model more nuanced patterns in behaviour and content. Among these neural approaches, graph neural networks—and especially Graph Attention Networks (GATs)—have become influential for recommendation because they treat users and items as nodes in a graph and learn from the connections between them. With attention mechanisms, GATs decide which neighbours matter most for a given prediction, amplifying useful signals and dampening noise to learn stronger user and item representations. This survey traces how the industry moved from traditional methods to graph-based models centred on GATs, comparing approaches on scalability, ranking accuracy, data sparsity, and interpretability across widely used benchmarks. Drawing from recent peer‑reviewed work, it highlights architectures and training practices that consistently help in real-world settings, as well as gaps that still limit robust deployment at scale. Looking forward, several directions stand out: using explainable AI to clarify why specific items are recommended, combining reinforcement learning with GATs for adaptive policies, and adopting federated learning to protect user privacy while training on distributed data. The versatility of GAT-based recommenders is already visible across domains—from e‑commerce and online learning to healthcare and social feeds—where graph structure and selective attention naturally fit the data. Overall, the evidence points to GATs as a key ingredient for the next generation of personalized, context‑aware, and trustworthy recommendation systems. Keywords: Recommendation Systems, Collaborative Filtering, Graph Neural Networks, Graph Attention Networks

Graph Neural Networks (GNNs) are deep learning methods which provide the current state of the art performance in node classification tasks. GNNs often assume homophily – neighboring nodes having similar features and labels–, and therefore may not be at their full potential when dealing with non-homophilic graphs. In this work, we focus on addressing this limitation and enable Graph Attention Networks (GAT), a commonly used variant of GNNs, to explore the structural information within each graph locality. Inspired by the positional encoding in the Transformers, we propose a framework, termed Graph Attentional Networks with Positional Embeddings (GAT-POS), to enhance GATs with positional embeddings which capture structural and positional information of the nodes in the graph. In this framework, the positional embeddings are learned by a model predictive of the graph context, plugged into an enhanced GAT architecture, which is able to leverage both the positional and content information of each node. The model is trained jointly to optimize for the task of node classification as well as the task of predicting graph context. Experimental results show that GAT-POS reaches remarkable improvement compared to strong GNN baselines and recent structural embedding enhanced GNNs on non-homophilic graphs.

Graph theory provides a robust framework for modelling complex relationships in medical data, enhancing classification accuracy through relational learning. Unlike traditional machine learning (ML) models that treat data points independently, graph-based approaches support structural dependencies to improve feature representation. This study explores the application of Graph Attention Networks (GAT), GraphSAGE, Graph Convolutional Network(GCN) and Graph Isomorphism Network (GIN) for breast cancer classification, employing k-nearest neighbor (KNN) graphs to construct a structured dataset where nodes represent patients and edges capture feature similarities. The effectiveness of the graph-based approaches is evaluated against traditional ML classifiers, including Decision Trees, Random Forest, LightGBM, and XGBoost. Experimental results indicate that GCN, GIN, GAT and GraphSAGE are beat conventional methods, with GCN, GAT and GraphSAGE achieved 100% test-accuracy and with GIN achieved 99.42%, to confirm the percentage of accuracy, authors conducted extensive experiments, including robustness testing by reducing KNN connections, introducing noise, and shuffling train-test splits. Results demonstrate that graph-based models are significantly best than traditional ML models, and these graph-based models maintain same classification accuracy while maintaining stability under robustness tests. The findings confirm that graph-based learning provides a scalable, interpretable, and highly accurate alternative for medical classification tasks, proving its effectiveness in distinguishing between benign and malignant tumors.

Edge features contain important information about graphs. However, current state-of-the-art neural network models designed for graph learning, e.g. graph convolutional networks (GCN) and graph attention networks (GAT), adequately utilize edge features, especially multi-dimensional edge features. In this paper, we build a new framework for a family of new graph neural network models that can more sufficiently exploit edge features, including those of undirected or multi-dimensional edges. The proposed framework can consolidate current graph neural network models; e.g. graph convolutional networks (GCN) and graph attention networks (GAT). The proposed framework and new models have the following novelties: First, we propose to use doubly stochastic normalization of graph edge features instead of the commonly used row or symmetric normalization approches used in current graph neural networks. Second, we construct new formulas for the operations in each individual layer so that they can handle multi-dimensional edge features. Third, for the proposed new framework, edge features are adaptive across network layers. As a result, our proposed new framework and new models can exploit a rich source of graph information. We apply our new models to graph node classification on several citation networks, whole graph classification, and regression on several molecular datasets. Compared with the current state-of-the-art methods, i.e. GCNs and GAT, our models obtain better performance, which testify to the importance of exploiting edge features in graph neural networks.

LightGCAN: A lightweight graph convolutional attention network for user preference modeling and personalized recommendation

The n-octanol/buffer solution distribution coefficient at pH = 7.4 (log D7.4) is an indicator of lipophilicity, and it influences a wide variety of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties and druggability of compounds. In log D7.4 prediction, graph neural networks (GNNs) can uncover subtle structure-property relationships (SPRs) by automatically extracting features from molecular graphs that facilitate the learning of SPRs, but their performances are often limited by the small size of available datasets. Herein, we present a transfer learning strategy called pretraining on computational data and then fine-tuning on experimental data (PCFE) to fully exploit the predictive potential of GNNs. PCFE works by pretraining a GNN model on 1.71 million computational log D data (low-fidelity data) and then fine-tuning it on 19,155 experimental log D7.4 data (high-fidelity data). The experiments for three GNN architectures (graph convolutional network (GCN), graph attention network (GAT), and Attentive FP) demonstrated the effectiveness of PCFE in improving GNNs for log D7.4 predictions. Moreover, the optimal PCFE-trained GNN model (cx-Attentive FP, Rtest2 = 0.909) outperformed four excellent descriptor-based models (random forest (RF), gradient boosting (GB), support vector machine (SVM), and extreme gradient boosting (XGBoost)). The robustness of the cx-Attentive FP model was also confirmed by evaluating the models with different training data sizes and dataset splitting strategies. Therefore, we developed a webserver and defined the applicability domain for this model. The webserver (http://tools.scbdd.com/chemlogd/) provides free log D7.4 prediction services. In addition, the important descriptors for log D7.4 were detected by the Shapley additive explanations (SHAP) method, and the most relevant substructures of log D7.4 were identified by the attention mechanism. Finally, the matched molecular pair analysis (MMPA) was performed to summarize the contributions of common chemical substituents to log D7.4, including a variety of hydrocarbon groups, halogen groups, heteroatoms, and polar groups. In conclusion, we believe that the cx-Attentive FP model can serve as a reliable tool to predict log D7.4 and hope that pretraining on low-fidelity data can help GNNs make accurate predictions of other endpoints in drug discovery.

<title>Abstract</title> Rational vaccine design against emerging and understudied pathogens is hindered by incomplete protein–protein interaction (PPI) maps and limited integration of computational prioritization with network-based inference. Here, we present a unified framework that couples Biomni, a biomedical AI agent providing vaccine-priority and virulence-aware annotations, with graph neural network (GNN) based link prediction on STRING-derived PPIs to systematically identify candidate vaccine targets in Flavobacterium. Starting from the complete Flavobacterium proteome, Biomni-derived antigenicity, subcellular, and virulence features were integrated with high-confidence STRING associations into a unified PPI graph in which isolated and weakly connected proteins were explicitly retained. We evaluated three representative GNN architectures Graph Convolutional Network (GCN), Graph Attention Network (GAT), and GraphSAGE under a consistent three-fold cross-validation scheme and performed priorityaware assessment of predicted high-confidence links (posterior probability ≥ 0.90). GraphSAGE achieved the highest best-fold ROC-AUC (0.5585), followed by GAT (0.5536) and GCN (0.5000), reflecting modest yet meaningful discriminative performance in this sparse, single-species setting. Class-pair analyses revealed that GCN predominantly reconstructed links among lower-priority nodes, while GAT modestly increased coverage of interactions involving High-priority proteins but 1 remained biased toward low-tier combinations. In contrast, GraphSAGE produced a more balanced distribution of predicted links across Biomni priority tiers, including enriched High–Medium and High–Low connections, indicating more effective use of antigenicity and virulence features for inductive generalization to under-characterized proteins. Collectively, these results demonstrate that integrating AI-driven prioritization with inductive GNNs enables biologically informed exploration of missing PPIs and highlights previously overlooked Flavobacterium proteins as plausible vaccine candidates. The proposed Biomni–STRING–GNN framework is modular and transferable, offering a principled template for priority-aware, network-based vaccine target discovery in data-sparse pathogen systems.

Technology CAD (TCAD) tools are pivotal for transistor modeling, enabling physics-based simulations with high accuracy essential for developing next-generation technology nodes. However, their high computational cost and low throughput severely constrain large-scale design-space exploration. Accelerating TCAD simulations while preserving physical accuracy has therefore become a central research objective. A promising approach involves the use of graph-based representations of TCAD meshes fed into graph neural networks (GNNs), which offer rapid and accurate alternatives. However, traditional GNNs, such as Graph Convolutional Networks (GCNs) and Graph Attention Networks (GATs) often falter with noisy transistor-mesh graphs, where embeddings become cluttered and complex. In thiswork, we propose a self-supervisedGNNframework for TCAD device modeling, specifically employing the Self-Supervised GAT (SuperGAT).We demonstrate that self-supervised GNN models, in contrast to GCNs and GATs, introduces a self-supervised edge-prediction task to distinguish informative from redundant topological connections. Our evaluation compares various GNN aggregation schemes demonstrates that SuperGAT successfully reproduces key transistor transfer characteristics drain current–gate voltage (Id–Vg) curves, subthreshold swing (SS) and threshold voltage (Vth). The dataset was generated using 14nm FDSOI transistors. Our SuperGAT model achieves a minimum <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">R</i><sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sup> score of 0.992 across all characteristics and an inference time of only 0.007 134 sec per transistor, resulting in a speed-up exceeding 100 000 x compared to TCAD simulation, which underscore the capability to substantially accelerate TCAD transistor simulations in advanced technology development.

Graph neural networks (GNNs) is an information - processing system that uses message passing among graph nodes. In recent years, GNN variants including graph attention network (GAT), graph convolutional network (GCN), and graph recurrent network (GRN) have shown revolutionary performance in computer vision applications using deep learning and artificial intelligence. These neural network model extensions, collect information in the form of graphs. GNN may be divided into three groups based on the challenges it solves: link prediction, node classification, graph classification. Machines can differentiate and recognise objects in image and video using standard CNNs. Extensive amount of research work needs to be done before robots can have same visual intuition as humans. GNN architectures, on the other hand, may be used to solve various image categorization and video challenges. The number of GNN applications in computer vision not limited, continues to expand. Human-object interaction, actin understanding, image categorization from a few shots and many more. In this paper use of GNN in image and video understanding, design aspects, architecture, applications and implementation challenges towards computer vision is described. GNN is a strong tool for analysing graph data and is still a relatively active area that needs further researches attention to solve many computer vision applications.

AI-Driven molecule generation and bioactivity prediction: A multi-model approach combining VAE, graph and language-based neural networks.

The rapid development of smart factories, combined with the increasing complexity of production equipment, has resulted in a large number of multivariate time series that can be recorded using sensors during the manufacturing process. The anomalous patterns of industrial production may be hidden by these time series. Previous LSTM-based and machine-learning-based approaches have made fruitful progress in anomaly detection. However, these multivariate time series anomaly detection algorithms do not take into account the correlation and time dependence between the sequences. In this study, we proposed a new algorithm framework, namely, graph attention network and temporal convolutional network for multivariate time series anomaly detection (GTAD), to address this problem. Specifically, we first utilized temporal convolutional networks, including causal convolution and dilated convolution, to capture temporal dependencies, and then used graph neural networks to obtain correlations between sensors. Finally, we conducted sufficient experiments on three public benchmark datasets, and the results showed that the proposed method outperformed the baseline method, achieving detection results with F1 scores higher than 95% on all datasets.

With the increasing complexity of global crude oil trade, traditional prediction methods have difficulty capturing the spatiotemporal characteristics of trade flows. This paper proposes a global crude oil trade flow prediction method based on a graph neural network (GNN). The crude oil trade network is modeled using a dynamic heterogeneous graph, and a spatiotemporal joint modeling is performed by combining a graph convolution network (GCN), a graph attention network (GAT), and a temporal convolution network (TCN). This method can simultaneously capture the spatial dependence and temporal dynamics of trade flows, thereby improving the accuracy of predictions. A series of experiments have verified the effectiveness and robustness of the model when processing large-scale crude oil trade data, especially in the face of data imbalance and abnormal value interference, the model still maintains good prediction ability. The research in this paper provides a new way of thinking for the prediction of crude oil trade flows and provides a useful reference for modeling complex spatio-temporal networks.

Graph data is omnipresent and has a wide variety of applications, such as in natural science, social networks, or the semantic web. However, while being rich in information, graphs are often noisy and incomplete. As a result, graph completion tasks, such as node classification or link prediction, have gained attention. On one hand, neural methods, such as graph neural networks, have proven to be robust tools for learning rich representations of noisy graphs. On the other hand, symbolic methods enable exact reasoning on graphs. We propose Knowledge Enhanced Graph Neural Networks (KeGNN), a neuro-symbolic framework for graph completion that combines both paradigms as it allows for the integration of prior knowledge into a graph neural network model. Essentially, KeGNN consists of a graph neural network as a base upon which knowledge enhancement layers are stacked with the goal of refining predictions with respect to prior knowledge. We instantiate KeGNN in conjunction with two well-known graph neural networks, Graph Convolutional Networks and Graph Attention Networks, and evaluate KeGNN on multiple benchmark datasets for node classification.