Recent advances in machine learning, particularly Large Language Models (LLMs) such as BERT and GPT, provide rich contextual embeddings that improve text representation. However, current document clustering approaches often ignore the deeper relationships between named entities (NEs) and the potential of LLM embeddings. This paper proposes a novel approach that integrates Named Entity Recognition (NER) and LLM embeddings within a graph-based framework for document clustering. The method builds a graph with nodes representing documents and edges weighted by named entity similarity, optimized using a graph-convolutional network (GCN). This ensures a more effective grouping of semantically related documents. Experimental results indicate that our approach outperforms conventional co-occurrence-based methods in clustering, notably for documents rich in named entities.

This study introduces a federated learning-based approach to predict HER2 status from hematoxylin and eosin (HE)-stained whole slide images (WSIs), reducing costs and speeding up treatment decisions. To address label imbalance and feature representation challenges in multisite datasets, a point transformer is proposed, incorporating dynamic label distribution, an auxiliary classifier, and farthest cosine sampling. Extensive experiments demonstrate state-of-the-art performance across four sites (2687 WSIs) and strong generalization to two unseen sites (229 WSIs).

Multi-page websites dominate modern web development. However, existing design-to-code methods rely on simplified assumptions, limiting to single-page, self-contained webpages without external resource connection. To address this gap, we introduce the Multi-Page Resource-Aware Webpage (MRWeb) generation task, which transforms UI designs into multi-page, functional web UIs with internal/external navigation, image loading, and backend routing. We propose a novel resource list data structure to track resources, links, and design components. Our study applies existing methods to the MRWeb problem using a newly curated dataset of 500 websites (300 synthetic, 200 real-world). Specifically, we identify the best metric to evaluate the similarity of the web UI, assess the impact of the resource list on MRWeb generation, analyze MLLM limitations, and evaluate the effectiveness of the MRWeb tool in real-world workflows. The results show that resource lists boost navigation functionality from 0% to 66%-80% while facilitating visual similarity. Our proposed metrics and evaluation framework provide new insights into MLLM performance on MRWeb tasks. We release the MRWeb tool, dataset, and evaluation framework to promote further research.

In molecular structure data, SMILES (Simplified Molecular Input Line Entry System) strings are used to analyze molecular structure design. Numerical feature representation of SMILES strings is a challenging task. This work proposes a kernel-based approach for encoding and analyzing molecular structures from SMILES strings. The proposed approach involves computing a kernel matrix using the Sinkhorn-Knopp algorithm while using kernel principal component analysis (PCA) for dimensionality reduction. The resulting low-dimensional embeddings are then used for classification and regression analysis. The kernel matrix is computed by converting the SMILES strings into molecular structures using the Morgan Fingerprint, which computes a fingerprint for each molecule. The distance matrix is computed using the pairwise kernels function. The Sinkhorn-Knopp algorithm is used to compute the final kernel matrix that satisfies the constraints of a probability distribution. This is achieved by iteratively adjusting the kernel matrix until the marginal distributions of the rows and columns match the desired marginal distributions. We provided a comprehensive empirical analysis of the proposed kernel method to evaluate its goodness with greater depth. The suggested method is assessed for drug subcategory prediction (classification task) and solubility AlogPS ``Aqueous solubility and Octanol/Water partition coefficient" (regression task) using the benchmark SMILES string dataset. The outcomes show the proposed method outperforms several baseline methods in terms of supervised analysis and has potential uses in molecular design and drug discovery. Overall, the suggested method is a promising avenue for kernel methods-based molecular structure analysis and design.

This work focuses on developing efficient post-hoc explanations for quantum AI algorithms. In classical contexts, the cooperative game theory concept of the Shapley value adapts naturally to post-hoc explanations, where it can be used to identify which factors are important in an AI's decision-making process. An interesting question is how to translate Shapley values to the quantum setting and whether quantum effects could be used to accelerate their calculation. We propose quantum algorithms that can extract Shapley values within some confidence interval. Our method is capable of quadratically outperforming classical Monte Carlo approaches to approximating Shapley values up to polylogarithmic factors in various circumstances. We demonstrate the validity of our approach empirically with specific voting games and provide rigorous proofs of performance for general cooperative games. As Artificial Intelligence (AI) becomes a larger part of critical decision-making processes, it is important to understand the logic behind the decisions being made. Transparency in AI has become a topic of substantial regulatory importance worldwide. In the European Union, the General Data Protection Regulation (GDPR) provides citizens the right to explanations for impactful automated decisions which relate to personal data [1]. More recently, in 2024, the European Union enacted the AI act. The AI act provides individuals, in the context of high-risk AI systems, the right to an explanation for: (i) the use of an AI system in the decision-making process; (ii) the most important elements of that decision [2]. NIST's plan listed explainability as an aspect of trustability, which is one of their key areas of focus. This wave of legislative attention poses a substantial challenge, as many of today's state-of-the-art AI algorithms, such as deep learning models, are unexplainable black boxes [4]. Without specialized tools, AI developers often cannot understand the reasoning of their models.

Partial label learning (PLL) is a complicated weakly supervised multi-classification task compounded by class imbalance. Currently, existing methods only rely on inter-class pseudo-labeling from inter-class features, often overlooking the significant impact of the intra-class imbalanced features combined with the inter-class. To address these limitations, we introduce Granular Ball Representation for Imbalanced PLL (GBRIP), a novel framework for imbalanced PLL. GBRIP utilizes coarse-grained granular ball representation and multi-center loss to construct a granular ball-based nfeature space through unsupervised learning, effectively capturing the feature distribution within each class. GBRIP mitigates the impact of confusing features by systematically refining label disambiguation and estimating imbalance distributions. The novel multi-center loss function enhances learning by emphasizing the relationships between samples and their respective centers within the granular balls. Extensive experiments on standard benchmarks demonstrate that GBRIP outperforms existing state-of-the-art methods, offering a robust solution to the challenges of imbalanced PLL.

This systematic review explores the use of machine learning (ML) in predicting diabetes, focusing on datasets, algorithms, training methods, and evaluation metrics. It examines datasets like the Singapore National Diabetic Retinopathy Screening program, REPLACE-BG, National Health and Nutrition Examination Survey, and Pima Indians Diabetes Database. The review assesses the performance of ML algorithms like CNN, SVM, Logistic Regression, and XGBoost in predicting diabetes outcomes. The study emphasizes the importance of interdisciplinary collaboration and ethical considerations in ML-based diabetes prediction models.

Early-warning signals of delicate design are always used to predict critical transitions in complex systems, which makes it possible to render the systems far away from the catastrophic state by introducing timely interventions. Traditional signals including the dynamical network biomarker (DNB), based on statistical properties such as variance and autocorrelation of nodal dynamics, overlook directional interactions and thus have limitations in capturing underlying mechanisms and simultaneously sustaining robustness against noise perturbations. This paper therefore introduces a framework of causal network markers (CNMs) by incorporating causality indicators, which reflect the directional influence between variables. Actually, to detect and identify the tipping points ahead of critical transition, two markers are designed: CNM-GC for linear causality and CNM-TE for non-linear causality, as well as a functional representation of different causality indicators and a clustering technique to verify the system's dominant group. Through demonstrations using benchmark models and real-world datasets of epileptic seizure, the framework of CNMs shows higher predictive power and accuracy than the traditional DNB indicator. It is believed that, due to the versatility and scalability, the CNMs are suitable for comprehensively evaluating the systems. The most possible direction for application includes the identification of tipping points in clinical disease.

The cortico-spinal neural pathway is fundamental for motor control and movement execution, and in humans it is typically studied using concurrent electroencephalography (EEG) and electromyography (EMG) recordings. However, current approaches for capturing high-level and contextual connectivity between these recordings have important limitations. Here, we present a novel application of statistical dependence estimators based on orthonormal decomposition of density ratios to model the relationship between cortical and muscle oscillations. Our method extends from traditional scalar-valued measures by learning eigenvalues, eigenfunctions, and projection spaces of density ratios from realizations of the signal, addressing the interpretability, scalability, and local temporal dependence of cortico-muscular connectivity. We experimentally demonstrate that eigenfunctions learned from cortico-muscular connectivity can accurately classify movements and subjects. Moreover, they reveal channel and temporal dependencies that confirm the activation of specific EEG channels during movement. Our code is available at https://github.com/bohu615/corticomuscular-eigen-encoder.

Graph Neural Networks (GNNs) have gained significant traction for simulating complex physical systems, with models like MeshGraphNet demonstrating strong performance on unstructured simulation meshes. However, these models face several limitations, including scalability issues, requirement for meshing at inference, and challenges in handling long-range interactions. In this work, we introduce X-MeshGraphNet, a scalable, multi-scale extension of MeshGraphNet designed to address these challenges. X-MeshGraphNet overcomes the scalability bottleneck by partitioning large graphs and incorporating halo regions that enable seamless message passing across partitions. This, combined with gradient aggregation, ensures that training across partitions is equivalent to processing the entire graph at once. To remove the dependency on simulation meshes, X-MeshGraphNet constructs custom graphs directly from tessellated geometry files (e.g., STLs) by generating point clouds on the surface or volume of the object and connecting k-nearest neighbors. Additionally, our model builds multi-scale graphs by iteratively combining coarse and fine-resolution point clouds, where each level refines the previous, allowing for efficient long-range interactions. Our experiments demonstrate that X-MeshGraphNet maintains the predictive accuracy of full-graph GNNs while significantly improving scalability and flexibility. This approach eliminates the need for time-consuming mesh generation at inference, offering a practical solution for real-time simulation across a wide range of applications. The code for reproducing the results presented in this paper is available through NVIDIA Modulus.