Search Results (15,653)

Background/Objectives: Pyrazole carboxamides are widely used as adaptable medicinal-chemistry scaffolds and have been explored as cholinesterase (ChE) inhibitor chemotypes. In this work, we prepared a new series of 4-arylazo-3,5-diamino-N-tosyl-1H-pyrazole-1-carboxamides 5(a–m) and evaluated their inhibitory activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), supported by structure-based computational analyses. Methods: Thirteen derivatives 5(a–m) were synthesized, fully characterized with analytical techniques (FT-IR, H NMR, and C NMR), and tested in vitro against AChE and BChE, with tacrine (THA) used as the reference inhibitor. Docking calculations were used to examine plausible binding modes. The top-ranked complexes (7XN1–5e and 4BDS–5i) were further examined by 100 ns explicit-solvent molecular dynamics (MD) simulations in Cresset Flare, followed by RMSD/RMSF analysis and contact-persistence profiling. Predicted ADME/Tox. properties were also assessed to identify potential developability issues. Results: The series showed strong ChE inhibition, and several compounds were more potent than THA. Compound 5e (4-nitro) was the most active AChE inhibitor (K_I = 20.86 ± 1.61 nM) compared with THA (K_I = 164.40 ± 20.84 nM). For BChE, the K_I values ranged from 31.21 to 87.07 nM and exceeded the reference compound’s activity. MD trajectories supported stable binding in both systems (10–100 ns mean backbone RMSD: 2.21 ± 0.17 Å for 7XN1–5e; 1.89 ± 0.11 Å for 4BDS–5i). Most fluctuations were confined to flexible regions, while key contacts remained in place, consistent with the docking models. ADME/Tox. predictions suggested moderate lipophilicity but generally low aqueous solubility; all compounds were predicted as non-BBB permeant, and selected liabilities were flagged (e.g., carcinogenicity for 5e/5g/5h/5i; nephrotoxicity for 5f/5g). Conclusions: The 4-arylazo-3,5-diamino-N-tosyl-1H-pyrazole-1-carboxamide scaffold delivers low-nanomolar ChE inhibition, with docking and MD supporting stable binding modes. Future optimization should prioritize solubility improvement and mitigation of predicted toxicities and metabolic liabilities, especially given the predicted lack of BBB permeability for CNS-directed applications. Full article

Data scarcity limits robust assessment of urban overheating and its implications for building energy use, especially in complex-terrain cities such as those in mountain environments. In this context, Land Surface Temperature (LST) from thermal remote sensing can be used to map urban hotspots at high spatial resolution. Nevertheless, it does not provide the full set of hourly atmospheric variables required to run building energy simulations aimed at quantifying their impact and defining mitigation measures. Given these premises, this study proposes a methodology combining satellite-derived LST with ground meteorological measurements to assess Urban Heat Island (UHI) patterns and quantify how measured weather data selection affects urban building energy modeling (UBEM) outcomes. After selecting as a case study Bolzano, an Alpine city in Northern Italy, ECOSTRESS LST (2019–2025, May–August) was first processed and quality-screened to (1) compute ΔLST (urban–rural) and (2) identify diurnal and spatial overheating patterns across the building stock. Second, four measured weather datasets—one rural station and three urban stations located in the city core, in the industrial district, and in the urban edge—were used as boundary conditions in an EnergyPlus-based UBEM parametric campaign for 253 residential buildings, covering multiple envelope insulation levels and window-to-wall ratios. Results show strong diurnal asymmetry in surface overheating, with the largest contrasts in the afternoon and prominent industrial hotspots. Ground measurements confirm persistent intra-urban microclimatic differences, and the choice of measured weather dataset causes systematic shifts in simulated cooling demand and thermal comfort. The study highlights the need for weather data selection strategies based on microclimatic context rather than simple proximity, improving representativeness in UBEM applications for Alpine and other heterogeneous urban environments. Full article

The Profitable Tour Problem is a well-known NP-hard optimization challenge central to tourism planning, aiming to maximize collected profit while minimizing travel costs. While classical heuristics provide approximate solutions, they often struggle with finding globally optimal routes. This paper explores the application of near-term quantum computing to this problem. We propose a framework based on the Variational Quantum Eigensolver to find high-quality solutions for the Profitable Tour Problem. The core of our contribution is a novel methodology for constructing a constraint-aware variational ansatz that directly encodes the problem’s hard constraints. This approach circumvents the need for large penalty terms in the Hamiltonian problem, which are often a source of optimization challenges. We validate our method through numerical simulations on a representative tourism scenario of up to 25 qubits. The results demonstrate the viability of the approach, achieving high solution accuracy consistent with brute-force enumeration for smaller instances. This work serves as a proof-of-concept for applying Variational Quantum Eigensolver to complex tourism optimization problems and provides a basis for future exploration on real quantum hardware. Full article

Automated machine learning (AutoML) platforms are increasingly adopted in manufacturing to support data-driven decision-making. However, systematic and reproducible evaluations of their practical applicability remain limited. This study presents a controlled benchmarking framework for comparing three selected cloud-based AutoML platforms: Google Vertex AI, Microsoft Azure ML and IBM Watsonx, in the context of raw material demand forecasting for mold manufacturing. A synthetic dataset was generated to reflect essential operational characteristics of industrial production, including batch-based manufacturing, inventory-triggered replenishment and delivery lead times. While the underlying bill of materials logic is deterministic, the interaction of production variability and inventory dynamics introduces nonlinear and time-dependent behavior. All platforms were evaluated using identical data splits, chronological cross-validation and consistent performance metrics to ensure fair comparison and prevent information leakage. Results indicate moderate predictive performance, which is attributed to embedded operational complexity. Performance differences between platforms are marginal, highlighting that practical considerations such as feature handling, deployment readiness and computational effort may be more influential than raw accuracy. Although synthetic data limit external validity, the proposed framework provides a reproducible and transparent basis for applied evaluation of AutoML platforms. Future work will incorporate real industrial data and robustness testing under non-stationary and disrupted production conditions. Full article

Hyperspectral reconstruction (SR) refers to the computational process of generating high-dimensional hyperspectral images (HSI) from low-dimensional observations. However, the superior performance of most supervised learning-based reconstruction algorithms is predicated on the availability of fully labeled three-dimensional data. In practice, this requirement demands complex optical paths with dual high-precision registrations and stringent calibration. To address this gap, we extend the fully supervised paradigm to a semi-supervised setting and propose SSHSR, a semi-supervised SR method for scenarios with limited spectral annotations. The core idea is to leverage spectrally aware mini-patches (SA-MP) as guidance and form region-level supervision from averaged spectra, so it can learn high-quality reconstruction without dense pixel-wise labels over the entire image. To improve reconstruction accuracy, we replace the conventional fixed-form Tikhonov physical layer with an optimizable version, which is then jointly trained with the deep network in an end-to-end manner. This enables the collaborative optimization of physical constraints and data-driven learning, thereby explicitly introducing learnable physical priors into the network. We also adopt a reconstruction network that combines spectral attention with spatial attention to strengthen spectral–spatial feature fusion and recover fine spectral details. Experimental results demonstrate that SSHSR outperforms existing state-of-the-art (SOTA) methods on several publicly available benchmark datasets, as well as on remote sensing and real-world scene data. On the GDFC remote sensing dataset, our method yields a 6.8% gain in PSNR and a 22.1% reduction in SAM. Furthermore, on our self-collected real-world scene dataset, our SSHSR achieves a 6.0% improvement in PSNR and a 11.9% decrease in SAM, confirming its effectiveness under practical conditions. Additionally, the model has only 1.59 M parameters, which makes it more lightweight than MST++ (1.62 M). This reduction in parameters lowers the deployment threshold while maintaining performance advantages, demonstrating its feasibility and practical value for real-world applications. Full article

This study explores the application of multiple predictive algorithms under general versus route-specialized modeling strategies to estimate passenger boarding demand in public bus transportation systems. Accurate estimation of boarding patterns is essential for optimizing service planning, improving passenger comfort, and enhancing operational efficiency. This research evaluates a range of predictive models to identify the most effective techniques for forecasting demand across different routes and times. Two modeling strategies were implemented: a generalistic approach and a specialized one. The latter was designed to capture route-specific characteristics and variability. A real-world case study from a medium-sized metropolitan region in Brazil was used to assess model performance. Results indicate that ensemble-tree-based models, particularly XGBoost, achieved the highest accuracy and robustness in handling nonlinear relationships and complex interactions within the data. Compared to the generalistic approach, the specialized approach demonstrated superior adaptability and precision, making it especially suitable for long-term and strategic planning applications. It reduced the average RMSE by 19.46% (from 13.84 to 11.15) and the MAE by 17.36% (from 9.60 to 7.93), while increasing the average R² from 0.289 to 0.344. However, these gains came with higher computational demands and mean Forecast Bias (from 0.002 to 0.560), indicating a need for bias correction before operational deployment. The findings highlight the practical value of predictive modeling for transit authorities, enabling data-driven decision making in fleet allocation, route planning, and service frequency adjustment. Moreover, accurate demand forecasting contributes to cost reduction, improved passenger satisfaction, and environmental sustainability through optimized operations. Full article

Accurate building instance segmentation from UAV imagery remains a challenging task due to significant scale variations, complex backgrounds, and frequent occlusions. To tackle these issues, this paper proposes an improved lightweight YOLOv13-G-based framework for building extraction in UAV imagery. The backbone network is enhanced by incorporating cross-stage lightweight connections and dilated convolutions, which improve multi-scale feature representation and expand the receptive field with minimal computational cost. Furthermore, a coordinate attention mechanism and an adaptive feature fusion module are introduced to enhance spatial awareness and dynamically balance multi-level features. Extensive experiments on a large-scale dataset, which includes both public benchmarks and real UAV images, demonstrate that the proposed method achieves superior segmentation accuracy with a mean intersection over union of 93.12% and real-time inference speed of 38.46 frames per second while maintaining a compact Model size of 5.66 MB. Ablation studies and cross-dataset experiments further validate the effectiveness and generalization capability of the framework, highlighting its strong potential for practical UAV-based urban applications. Full article

Affective computing has emerged as a pivotal field in human–computer interaction. Recognizing human emotions through electroencephalogram (EEG) signals can advance our understanding of cognition and support healthcare. This study introduces a novel subject-independent emotion recognition framework by integrating multiple EEG emotion databases (DEAP, MAHNOB HCI-Tagging, DREAMER, AMIGOS and REFED) into a unified dataset. EEG segments were transformed into feature vectors capturing statistical, spectral, and entropy-based measures. Standardized pre-processing, analysis of variance (ANOVA) F-test feature selection, and six machine learning models were applied to the extracted features. Classification models such as Decision Tree, Discriminant Analysis, Support Vector Machine (SVM), K-Nearest Neighbor (K-NN), Naive Bayes, and Artificial Neural Networks (ANN) were considered. Experimental results demonstrate that SVM achieved the best performance for arousal classification (70.43%), while ANN achieved the highest accuracy for valence classification (68.07%), with both models exhibiting strong generalization across subjects. The results highlight the feasibility of developing biomimetic brain–computer interface (BCI) systems for objective assessment of emotional intelligence and its cognitive underpinnings, enabling scalable applications in affective computing and adaptive human–machine interaction. Full article

Monocular depth estimation is one of the key tasks in autonomous driving, which derives depth information of the scene from a single image. And it is a fundamental component for vehicle decision-making and perception. However, approaches currently face challenges such as visual artifacts, scale ambiguity and occlusion handling. These limitations lead to suboptimal performance in complex environments, reducing model efficiency and generalization and hindering their broader use in autonomous driving and other applications. To solve these challenges, this paper introduces a Neural Radiance Field (NeRF)-based monocular depth estimation method for autonomous driving. It introduces a Gaussian probability-based ray sampling strategy to effectively solve the problem of massive sampling points in large complex scenes and reduce computational costs. To improve generalization, a lightweight spherical network incorporating a fine-grained adaptive channel attention mechanism is designed to capture detailed pixel-level features. These features are subsequently mapped to 3D spatial sampling locations, resulting in diverse and expressive point representations for improving the generalizability of the NeRF model. Our approach exhibits remarkable performance on the KITTI benchmark, surpassing traditional methods in depth estimation tasks. This work contributes significant technical advancements for practical monocular depth estimation in autonomous driving applications. Full article

Autonomous mobile robots require efficient path planning algorithms for navigation in grid-based environments. While the A* algorithm guarantees optimally short paths using admissible heuristics, it exhibits path degeneracy: multiple geometrically distinct paths often share identical length. Classical A* arbitrarily selects among these equal-cost candidates, frequently producing trajectories with excessive directional changes. Each turn induces deceleration–acceleration cycles that degrade energy efficiency and accelerate mechanical wear. To address this, we propose Turn-Minimizing A* (TM-A*), a lexicographic optimization approach that maintains distance optimality while minimizing cumulative heading changes. Unlike weighted-cost methods that require parameter calibration, TM-A* applies a dual-objective framework: distance takes strict priority, with turn count serving as a tie-breaker among equal-length paths. A key contribution of this work is the explicit guarantee that the generated path has the minimum number of turns among all shortest paths. By formulating path planning as a lexicographic optimization problem, TM-A* strictly prioritizes path length optimality and deterministically selects, among all equal-length candidates, the one with the fewest directional changes. Unlike classical A*, which arbitrarily resolves path degeneracy, TM-A* provably eliminates this ambiguity. As a result, the method ensures globally shortest paths with minimal turning, directly improving trajectory smoothness and operational efficiency. We prove that TM-A* preserves the O(|E|log|V|) time complexity of classical A*. Validation across 30 independent Monte Carlo trials at resolutions from 200 × 200 to 1000 × 1000 demonstrates that TM-A* reduces turn count by 39–43% relative to baseline A* (p < 0.001). Although the inclusion of orientation expands the search space four-fold, the computation time increases by only a factor of approximately 3 (»200%), indicating efficient scalability relative to problem complexity. With absolute latency remaining below 3300 ms for 1000 × 1000 grids, the approach is highly suitable for static global planning. Consequently, TM-A* provides a deterministic and scalable solution for generating smooth trajectories in industrial mobile robot applications. Full article

For mine ventilation-on-demand (VOD) scenarios, conventional joint optimisation of airflow augmentation and energy saving in mine ventilation systems is often constrained in practical engineering applications by shrinkage of the feasible region, limited adjustable resistance margins, and strongly multi-modal objective functions. These factors tend to result in low solution efficiency, pronounced sensitivity to initial values and insufficient solution robustness. In response to these challenges, a two-layer intelligent evolutionary optimisation framework, termed ES–Hybrid JADE with Competitive Niching, is developed in this study. In the outer layer, four classes of evolutionary algorithms—CMAES, DE, ES, and GA—are comparatively assessed over 50 repeated test runs, with a combined ranking based on convergence speed and solution quality adopted as the evaluation metric. ES, with a rank_mean of 2.0, is ultimately selected as the global hyper-parameter self-adaptive regulator. In the inner layer, four algorithms—COBYLA, JADE, PSO and TPE—are compared. The results indicate that JADE achieves the best overall performance in terms of terminal objective value, multi-dimensional performance trade-offs and robustness across random seeds. Furthermore, all four inner-layer algorithms attain feasible solutions with a success rate of 1.0 under the prescribed constraints, thereby ensuring that the entire optimisation process remains within the feasible domain. The proposed framework is applied to an exhaust-type dual-fan ventilation system in a coal mine in Shaanxi Province as an engineering case study. By integrating GA-based automatic ventilation network drawing (longest-path/connected-path) with roadway sensitivity analysis and maximum resistance increment assessment, two solution schemes—direct optimisation and composite optimisation—are constructed and compared. The results show that, within the airflow augmentation interval [0.40, 0.55], the two schemes are essentially equivalent in terms of the optimal augmentation effect, whereas the computation time of the composite optimisation scheme is reduced significantly from approximately 29 min to about 13 s, and a set of multi-modal elite solutions can be provided to support dispatch and decision-making. Under global constraints, a maximum achievable airflow increment of approximately 0.66 m³·s⁻¹ is obtained for branch 10, and optimal dual-branch and triple-branch cooperative augmentation combinations, together with the corresponding power projections, are further derived. To the best of our knowledge, prior VOD airflow-augmentation studies have not combined feasibility-region contraction (via sensitivity- and resistance-margin gating) with a two-layer ES-tuned JADE optimiser equipped with Competitive Niching to output multiple feasible optima. This work provides new insight that the constrained airflow-augmentation problem is intrinsically multimodal, and that retaining multiple basins of attraction yields dispatch-ready elite solutions while achieving orders-of-magnitude runtime reduction through prediction-based constraints. The study demonstrates that the proposed two-layer intelligent evolutionary framework combines fast convergence with high solution stability under strict feasibility constraints, and can be employed as an engineering algorithmic core for energy-efficiency co-ordination in mine VOD control. Full article

Trajectory similarity calculation, a cornerstone of trajectory data mining, is pivotal for diverse applications such as clustering, classification, and retrieval. While existing representation learning-based methods offer notable advantages in efficiency and accuracy, preserving the fidelity of similarity computation when processing large-scale trajectory data remains a significant challenge. To address this, this paper introduces a novel hybrid network architecture integrating Long Short-Term Memory (LSTM) and attention mechanisms to learn discriminative latent representations of trajectories. Moreover, we propose an Adaptive Contrastive Trajectory Learning (ACTL) module that dynamically refines the learning process through batch-adaptive temperature scaling and strategic hard negative mining, substantially improving boundary discrimination and robustness to data perturbations. Experimental validation on two real-world datasets, Porto and Chengdu, demonstrates the superiority of our model over state-of-the-art (SOTA) baselines in both similarity trajectory search and k-Nearest Neighbor (k-NN) query evaluations. The model exhibits exceptional performance, particularly under conditions of high noise and with large trajectory volumes, underscoring its practical applicability in demanding scenarios. Full article

Recent large-kernel based SISR methods often struggle to balance global structural consistency with local texture preservation while maintaining computational efficiency. To address this, we propose the Hybrid Gated Large-kernel Network (HGLN). First, the Hybrid Multi-Scale Aggregation (HMSA) decouples features into structural and detailed streams via dual-path processing, utilizing a modified Large Kernel Attention to capture long-range interactions. Second, the Local–Global Synergistic Attention (LGSA) recalibrates features by integrating local spatial context with dual global statistics (mean and standard deviation). Finally, the Structure-Gated Feed-forward Network (SGFN) leverages high-frequency residuals to modulate the gating mechanism for precise edge restoration. Extensive experiments demonstrate that HGLN outperforms state-of-the-art methods. Notably, on the challenging Urban100 dataset ($\times 4$), HGLN achieves significant PSNR gains with extremely low complexity (only 11G Multi-Adds), proving its suitability for resource-constrained applications. Full article

This research entails comparative analysis and optimisation of machine learning models for regression and classification tasks on structured tabular datasets. The primary target audience for this analysis comprises researchers and practitioners working with structured tabular data. Common fields include biostatistics, insurance, and financial risk modelling, where computational efficiency and robust predictive performance are essential. Four machine learning techniques (i.e., linear/logistic regression, support vector machines (SVMs), Extreme Gradient Boosting (XGBoost), and Multi-Layered Perceptrons (MLPs)) were applied across 72 datasets sourced from OpenML and Kaggle. The datasets systematically varied by observation size, dimensionality, noise levels, linearity, and class balance. Based on extensive empirical analysis (72 datasets $\times 4$ models $\times 2$ configurations $=576$ experiments), it is observed that, understanding the dataset characteristics is more critical than extensive hyperparameter tuning for optimal model performance. Also, linear models are robust across various settings, while non-linear models, like XGBoost and MLP, perform better in complex and noisy environments. In general, this study provides valuable insights for model selection and benchmarking in machine learning applications that involve structured tabular datasets. Full article

Depression represents a major global health challenge, yet traditional clinical diagnosis faces limitations, including high costs, limited coverage, and low patient willingness. Social media platforms provide new opportunities for early depression screening through user-generated content. However, existing methods often lack systematic integration of clinical knowledge and fail to leverage multi-modal information comprehensively. We propose a DSM-5-guided methodology that systematically maps clinical diagnostic criteria to computable social media features across three modalities: textual semantics (BERT-based deep semantic extraction), behavioral patterns (temporal activity analysis), and topic distributions (LDA-based cognitive bias identification). We design a hierarchical architecture integrating BERT, Bi-LSTM, hierarchical attention, and multi-task learning to capture both character-level and post-level importance while jointly optimizing depression classification, symptom recognition, and severity assessment. Experiments on the WU3D dataset (32,570 users, 2.19 million posts) demonstrate that our model achieves 91.8% F1-score, significantly outperforming baseline methods (BERT: 85.6%, TextCNN: 78.6%, and SVM: 72.1%) and large language models (GPT-4 few-shot: 86.9%). Ablation studies confirm that each component contributes meaningfully with synergistic effects. The model provides interpretable predictions through attention visualization and outputs fine-grained symptom assessments aligned with DSM-5 criteria. With low computational cost (~50 ms inference time), local deployability, and superior privacy protection, our approach offers significant practical value for large-scale mental health screening applications. This work demonstrates that domain-specialized methods with explicit clinical knowledge integration remain highly competitive in the era of general-purpose large language models. Full article