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22 pages, 3197 KB  
Article
Dynamic Cognition Graph for Adaptive Learning: Integrating Reasoning Evidence and Reinforcement Learning
by Ying Li, Yiming Gai, Xingyu Wang, Leilei Sun and Xuefei Huang
Appl. Sci. 2026, 16(7), 3580; https://doi.org/10.3390/app16073580 - 6 Apr 2026
Abstract
Accurate modeling of learners’ evolving cognitive states is essential for intelligent educational systems, yet many existing knowledge tracing and graph-based approaches rely on static structures or purely sequential representations that inadequately capture dynamic structural changes in learning processes. This study proposes a Learner [...] Read more.
Accurate modeling of learners’ evolving cognitive states is essential for intelligent educational systems, yet many existing knowledge tracing and graph-based approaches rely on static structures or purely sequential representations that inadequately capture dynamic structural changes in learning processes. This study proposes a Learner Cognitive Graph (LCG) framework that integrates dynamic heterogeneous graph modeling, structured behavioral data acquisition, and reinforcement learning-based intervention optimization. A Dynamic Cognition Graph (DCG) is formally defined as a sequence of temporally evolving graph snapshots representing interactions among learners, knowledge concepts, and exercises. A reverse Turing test-based agent with structured prompting is introduced to collect reasoning-oriented behavioral evidence, improving data reliability for cognitive modeling. Temporal message passing, multi-scale memory updating, and self-supervised learning objectives are employed to construct dynamic cognitive representations. Personalized intervention is formulated as a Markov decision process to optimize long-term learning outcomes. Experiments conducted on real-world and simulated educational datasets demonstrate improved knowledge mastery prediction accuracy, cognitive state transition modeling, and intervention efficiency compared with representative baselines. The proposed framework provides a systematic and scalable approach for dynamic cognitive modeling and adaptive educational support. Full article
(This article belongs to the Special Issue Artificial Intelligence in Education: Latest Advances and Prospects)
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14 pages, 1632 KB  
Perspective
Post-Document Science: From Static Narratives to Intelligent Objects
by Mehmet Fırat
Standards 2026, 6(2), 14; https://doi.org/10.3390/standards6020014 - 3 Apr 2026
Viewed by 173
Abstract
Scientific publishing is currently constrained by an unstructured narrative bottleneck paradigm, which increasingly diverges from the scale, complexity, and computational nature of modern research. Despite rapid advancements in data generation and analysis, scientific knowledge is predominantly disseminated as static narrative artifacts, thereby limiting [...] Read more.
Scientific publishing is currently constrained by an unstructured narrative bottleneck paradigm, which increasingly diverges from the scale, complexity, and computational nature of modern research. Despite rapid advancements in data generation and analysis, scientific knowledge is predominantly disseminated as static narrative artifacts, thereby limiting reproducibility, machine accessibility, and cumulative integration. This study explores how scientific communication can be restructured to facilitate scalable validation and reliable knowledge accumulation. We propose the Object-Oriented Scientific Information paradigm, wherein scientific contributions are represented as executable, machine-interpretable objects that integrate structured data, reproducible methodologies, and formally encoded semantic claims. To operationalize this paradigm, we delineate the architecture of an Autonomous Knowledge Engine, a modular neuro-symbolic system that combines domain-specialized Mixture-of-Experts routing, formal verification of claims, and an information-theoretic filter based on marginal information gain. This architecture enables continuous validation, redundancy control, and the integration of scientific contributions within an active knowledge graph. The analysis demonstrates that Object-Oriented Scientific Information (OOSI) and Autonomous Knowledge Engine (AKE) fundamentally differ from existing document-based, executable, and semantic publishing models by shifting epistemic control from narrative evaluation to computational verification. We conclude that transitioning toward a computable scientific record is essential for sustaining reliable and self-correcting science in the context of accelerating knowledge production. Full article
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24 pages, 1855 KB  
Article
Fairness-Aware Optimization in Spatio-Temporal Epidemic Data Mining: A Graph-Augmented Temporal Fusion Transformer
by Saleh Albahli
Mathematics 2026, 14(7), 1179; https://doi.org/10.3390/math14071179 - 1 Apr 2026
Viewed by 255
Abstract
Modeling the complex spatio-temporal dynamics of infectious diseases presents a significant computational challenge due to heterogeneous regional interactions, high-dimensional multimodal data streams, and the critical need for algorithmic fairness. This paper proposes a novel computational framework that unifies graph-based spatio-temporal forecasting, anomaly detection, [...] Read more.
Modeling the complex spatio-temporal dynamics of infectious diseases presents a significant computational challenge due to heterogeneous regional interactions, high-dimensional multimodal data streams, and the critical need for algorithmic fairness. This paper proposes a novel computational framework that unifies graph-based spatio-temporal forecasting, anomaly detection, and retrieval-augmented generation (RAG) into a single mathematical architecture. The predictive backbone employs a graph-augmented Temporal Fusion Transformer to capture non-linear temporal dependencies and spatial disease propagation. By formalizing regional topology and mobility flows as a weighted mathematical graph, the model systematically integrates structured epidemiological counts, continuous environmental covariates, and digital trace signals. To address algorithmic bias, we formulate a fairness-aware optimization problem by embedding a specific regularization term into the training objective, which mathematically penalizes disparities in true-positive rates across diverse socio-demographic strata. Furthermore, the numerical outputs and anomaly scores are processed by a large language model equipped with hybrid dense and sparse retrieval to generate interpretable, computationally grounded decision support. Extensive experiments on a longitudinal dataset comprising 62 administrative regions over 260 weeks validate the mathematical robustness of the proposed framework. The graph-augmented architecture improved forecasting accuracy by up to 24% and anomaly detection F1 scores by over 6% compared to state-of-the-art deep learning baselines, while the fairness-regularized loss function reduced the maximum subgroup recall gap by more than 50%. These findings demonstrate that predictive accuracy and algorithmic fairness can be jointly optimized, providing a rigorous computational methodology for spatio-temporal epidemic modeling and AI-driven surveillance. Full article
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34 pages, 13959 KB  
Article
Geo-Referenced Factor-Graph SLAM for Orchard-Scale 3D Apple Reconstruction and Yield Estimation
by Dheeraj Bharti, Lilian Nogueira de Faria, Luciano Vieira Koenigkan, Luciano Gebler, Andrea de Rossi and Thiago Teixeira Santos
Agriculture 2026, 16(7), 764; https://doi.org/10.3390/agriculture16070764 - 30 Mar 2026
Viewed by 319
Abstract
Accurate and spatially resolved yield estimation is a critical requirement for precision agriculture and orchard management. This paper presents a geometrically consistent, orchard-scale apple yield estimation framework that integrates GNSS–visual-inertial odometry (VIO) fusion, deep learning-based object detection, multi-frame tracking, three-dimensional triangulation, and incremental [...] Read more.
Accurate and spatially resolved yield estimation is a critical requirement for precision agriculture and orchard management. This paper presents a geometrically consistent, orchard-scale apple yield estimation framework that integrates GNSS–visual-inertial odometry (VIO) fusion, deep learning-based object detection, multi-frame tracking, three-dimensional triangulation, and incremental factor-graph optimization. Camera poses are obtained using ZED GNSS–VIO fusion and subsequently refined using an iSAM2-based nonlinear smoothing approach that incorporates strong relative-motion constraints and soft global ENU (East-North-Up) translation priors. Apples are detected using a YOLO-based model and associated across frames via CoTracker3, enabling robust multi-view landmark reconstruction. Reprojection factors and landmark priors are incorporated into a unified nonlinear factor graph to jointly optimize camera trajectories and 3D apple positions. The reconstructed apples are spatially aggregated into a grid-based mass map, where individual fruit volumes are estimated assuming spherical geometry and converted to mass using density models. The resulting ENU-referenced yield plot provides a structured representation of orchard production variability. Experimental results demonstrate significant reductions in reprojection error after optimization and improved global consistency of the trajectory, leading to stable and spatially coherent 3D reconstructions. The proposed pipeline bridges perception, geometry, and optimization, providing a scalable solution for orchard-scale yield mapping and decision support in precision agriculture. Full article
(This article belongs to the Special Issue Application of Smart Technologies in Orchard Management)
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26 pages, 2802 KB  
Article
Dual-Channel Controllable Diffusion Network Based on Hybrid Representations
by Yue Tian, Tianyi Xu, Yinan Hao, Guojun Yang, Hongda Qi and Qin Zhao
Mathematics 2026, 14(7), 1144; https://doi.org/10.3390/math14071144 - 29 Mar 2026
Viewed by 173
Abstract
Traditional social recommendation methods often focus on static representations of users and items, neglecting dynamic changes in user interests and item attractiveness over time, which makes it challenging to adapt to temporal variations in user interests. Additionally, the propagation of information along explicit [...] Read more.
Traditional social recommendation methods often focus on static representations of users and items, neglecting dynamic changes in user interests and item attractiveness over time, which makes it challenging to adapt to temporal variations in user interests. Additionally, the propagation of information along explicit social relationships tends to over-smooth features and weaken individual preferences, while static implicit relationships may increase short-term noise. Thus, a Dual-channel Controllable Diffusion Network based on Hybrid Representations (HR-DCDN) is proposed for social recommendation. The HR-DCDN first incorporates temporal factors by combining dynamic and static representations to capture changes in user interests and item attractiveness. Then, our method proposes a dual-channel aggregation mechanism to obtain higher-order representations of users and items. Explicit social relationships serve as the social-influence channel, while implicit social relationships discovered via dynamic implicit relationship mining constitute the preference-homophily channel. In addition, a learnable polynomial spectral filter incorporates residual connections and dual-channel fusion information at each propagation step, stabilizing deep propagation and alleviating representation homogenization to a limited extent while preserving high-frequency preference information. Finally, we jointly optimize a cross-layer InfoNCE objective on the perturbed interaction branch with the supervised rating loss, which provides an additional empirical regularization effect, improves robustness, and helps preserve representation diversity without altering the graph structure. Experimental results demonstrate that our model outperforms baseline methods on two real-life social datasets. Full article
(This article belongs to the Section E1: Mathematics and Computer Science)
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44 pages, 4221 KB  
Article
Modeling of Symmetric Systems with Distributed Parameters in a Bond Graph Approach
by Aldo Parente-R, Gilberto Gonzalez-Avalos, Gerardo Ayala-Jaimes, Aaron Padilla Garcia and Arthur Cleary-Balderas
Symmetry 2026, 18(4), 555; https://doi.org/10.3390/sym18040555 - 24 Mar 2026
Viewed by 308
Abstract
Many physical systems contain elements with distributed and lumped parameters; this paper proposes modeling these systems using a bond graph approach. A junction structure is proposed in which the relationships between the distributed and lumped parameter elements are indicated; from this structure, the [...] Read more.
Many physical systems contain elements with distributed and lumped parameters; this paper proposes modeling these systems using a bond graph approach. A junction structure is proposed in which the relationships between the distributed and lumped parameter elements are indicated; from this structure, the state space mathematical model of the system is obtained. Thus, a symmetry between the graphical model and the mathematical model is determined. Traditionally, the distributed parameters in the bond graph approach have been modeled by fields. However, when these fields may be subject to external disturbances or parametric uncertainties, their analysis is complicated to carry out because all the information is in a compact form. Therefore, this paper presents a methodology for changing a field in an element model; these fields can be storage fields in an integral or derivative causality assignment or dissipation fields in both cases for any number of field ports. Likewise, there is another symmetry in bond graph from a model with fields to a model with elements. As a case study, a wind turbine containing fields and elements in bond graph is modeled. The state space mathematical model of the turbine is obtained from the bond graph structure of the model with fields in bond graph. Another model of the turbine in bond graph with elements only, applying the field decomposition procedure to elements, is presented. Thus, an external disturbance is introduced into the turbine model with elements showing the objective of obtaining this symmetrical model of the turbine. Simulation results of bond graphs with fields and elements are obtained by checking the symmetry of the models. Likewise, the behavior under conditions of an external disturbance applied to the turbine is presented. Full article
(This article belongs to the Section Engineering and Materials)
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30 pages, 43984 KB  
Article
Edge-Graph Enhanced Network for Multi-Object Tracking in UAV Videos
by Yiming Xu, Hongbing Ji and Yongquan Zhang
Remote Sens. 2026, 18(6), 936; https://doi.org/10.3390/rs18060936 - 19 Mar 2026
Viewed by 245
Abstract
Multi-Object Tracking (MOT) is a fundamental research topic in the field of computer vision, with broad application potential in unmanned aerial vehicle (UAV) videos. However, existing methods still face significant challenges in detection discriminability and identity association stability due to the small scale [...] Read more.
Multi-Object Tracking (MOT) is a fundamental research topic in the field of computer vision, with broad application potential in unmanned aerial vehicle (UAV) videos. However, existing methods still face significant challenges in detection discriminability and identity association stability due to the small scale and weak appearance of objects under aerial viewpoints, as well as complex background interference. To address these issues, we propose an Edge-Graph Enhanced Network (EGEN) for UAV aerial MOT, aiming to improve the performance of small object detection (SOD) and tracking in complex scenes. The framework follows a one-step tracking paradigm and consists of three main components: object detection, embedding feature extraction, and data association. In the detection stage, we design an Edge-Guided Gaussian Enhancement Module (EGGEM), which models edge relationships between objects and backgrounds from a global perspective and selectively enhances Gaussian features guided by edge information, thereby strengthening key structural features of small objects while suppressing background interference. In the embedding feature extraction stage, we develop a Graph-Guided Embedding Enhancement Module (GGEEM), which explicitly represents re-identification (ReID) embeddings as a graph structure and jointly models nodes and their neighborhood relationships to fully capture inter-object associations and enhance embedding discriminability. In the data association stage, we introduce a hierarchical two-stage association strategy to match objects with different confidence levels separately, improving tracking stability and robustness. Extensive experiments on the VisDrone, UAVDT, and self-constructed WildDrone datasets demonstrate that the proposed method significantly outperforms state-of-the-art approaches in both SOD and MOT, demonstrating strong generalization and practical applicability. Full article
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20 pages, 7966 KB  
Article
Urban Form and Community Structure: Comparing Tree and Semilattice Neighbourhoods for Sustainable Development in Jerusalem
by Shlomit Flint Ashery
Land 2026, 15(3), 474; https://doi.org/10.3390/land15030474 - 16 Mar 2026
Viewed by 260
Abstract
Cities are complex land systems where spatial form mediates welfare, connectivity, and community-based adaptation. This study compares two Haredi neighbourhoods in Jerusalem, Ezrat Torah (an organically evolved semilattice) and Ramat Shlomo (a planned tree-type enclave), to examine how urban morphology interacts with planning [...] Read more.
Cities are complex land systems where spatial form mediates welfare, connectivity, and community-based adaptation. This study compares two Haredi neighbourhoods in Jerusalem, Ezrat Torah (an organically evolved semilattice) and Ramat Shlomo (a planned tree-type enclave), to examine how urban morphology interacts with planning logics to shape sustainability trade-offs. We integrated graph-based meshedness (α-index), aggregate isovist cascade analysis, and a geodesign-supported negotiation to evaluate the land-use mix, visibility structure, and network redundancy and to co-design 2045 scenarios across housing, transport, green, and social infrastructure. Findings showed that semilattice fabrics support richer overlaps among social and spatial subsystems, enabling incremental, lower-conflict adjustments towards sustainability objectives, whereas tree-like structures lock units into hierarchical compartments, constraining adaptation. Methodologically, the paper operationalises Alexander’s structure–life hypothesis with reproducible indicators and demonstrates how geodesign can align community preferences with broader sustainability goals. The contribution is twofold: (i) empirical evidence on how neighbourhood morphology conditions welfare–connectivity–resilience outcomes; and (ii) a transferable, negotiation-centred workflow for planning in culturally cohesive urban enclaves. Full article
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26 pages, 1536 KB  
Article
GraphGPT-Patent: Time-Aware Graph Foundation Modeling on Semantic Similarity Document Graphs for Grant-Time Economic Impact Prediction
by Tianhui Fang, Junru Si, Chi Ye and Hailong Shi
Appl. Sci. 2026, 16(6), 2737; https://doi.org/10.3390/app16062737 - 12 Mar 2026
Viewed by 275
Abstract
Predicting the future impact of technical economic documents at release time is challenging due to delayed supervision signals, long-tailed label distributions, and time- and domain-dependent shifts in language and topics. Moreover, similarity graphs derived from text embeddings can be noisy due to boilerplate [...] Read more.
Predicting the future impact of technical economic documents at release time is challenging due to delayed supervision signals, long-tailed label distributions, and time- and domain-dependent shifts in language and topics. Moreover, similarity graphs derived from text embeddings can be noisy due to boilerplate and evolve under temporal drift, making robustness and leakage-free evaluation essential. We formulate grant-time patent impact prediction as a node classification and within-domain ranking problem on a large-scale semantic similarity document graph built from patent text embeddings, avoiding any future citation leakage. The document graph is constructed via ANN Top-K retrieval and similarity thresholding, enabling scalable and reproducible sparsification on hundreds of thousands of nodes. We propose GraphGPT-Patent, which adapts a reversible graph-to-sequence foundation backbone to local subgraphs extracted from the similarity network. The model incorporates time- and domain-conditioned edge reliability to suppress drift-induced and template-driven pseudo-similarity, and optimizes a joint objective coupling high-impact classification with ranking consistency within comparable groups. Experiments on USPTO granted patents (2000–2022) across three high-volume CPC domains and three evaluation horizons show consistent gains over text-only and GNN baselines, achieving up to 0.94 recall for the positive class and improved macro-average recall across nine settings. Temporal shift analyses further quantify the effect of training-data freshness, while explanation subgraphs provide auditable structural evidence of model decisions. The proposed framework offers an effective graph-based learning pipeline for scalable impact prediction and downstream triage under strict information constraints. Full article
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20 pages, 23754 KB  
Article
Sphere Packings in 212 Dimensions
by Kenneth Stephenson
Axioms 2026, 15(3), 210; https://doi.org/10.3390/axioms15030210 - 12 Mar 2026
Viewed by 329
Abstract
This paper investigates cylindrical sphere packings, that is, patterns of uniform spheres with mutually disjoint interiors which are all tangent to a common cylinder. The key unifying themes are the existence and uniqueness of hexagonal packings, in which each sphere is tangent to [...] Read more.
This paper investigates cylindrical sphere packings, that is, patterns of uniform spheres with mutually disjoint interiors which are all tangent to a common cylinder. The key unifying themes are the existence and uniqueness of hexagonal packings, in which each sphere is tangent to six others. Constructions are both intuitive and subtle, but result in the complete characterization in terms of integer parameter pairs (m,n). Interesting questions in rigidity and density are encountered. Density questions arise because the packings, being of equal diameter, lie within the space between inner and outer cylinders. This density problem hovers between the 2D and 3D sphere packing cases, and though it is not solved here, it is conjectured that the hexagonal packings are densest for the countable number of cylinders which support them. Other geometric objects are along for the ride, including equilateral triangles and the packings’ dual graphs, which are associated with patterns of carbon atoms forming buckytubes. Interesting structural rigidity questions also arise. Full article
(This article belongs to the Section Geometry and Topology)
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27 pages, 196261 KB  
Article
A Process-Oriented Spatiotemporal Graph Framework for Analyzing Land-Cover Change from Remote Sensing Time Series
by Qian Zhang, Xinyu Zou, Weiwen Chen, Tong Shi, Meiling Liu and Xiangnan Liu
Remote Sens. 2026, 18(6), 871; https://doi.org/10.3390/rs18060871 - 11 Mar 2026
Viewed by 227
Abstract
Remote sensing time series (RSTS) are essential for monitoring land surface dynamics, yet existing pixel- or object-based methods often treat changes as isolated snapshots, failing to capture continuous spatiotemporal interactions. To address this, this study proposes the geographical process object-based spatiotemporal graph (GPO-STG) [...] Read more.
Remote sensing time series (RSTS) are essential for monitoring land surface dynamics, yet existing pixel- or object-based methods often treat changes as isolated snapshots, failing to capture continuous spatiotemporal interactions. To address this, this study proposes the geographical process object-based spatiotemporal graph (GPO-STG) framework, which models land-cover changes as continuous geographical process objects (GPOs) connected by spatiotemporal topological relationships (STTRs). We applied this framework to the China Land Cover Dataset (CLCD) for the central arid and semi-arid region of the Ningxia Hui Autonomous Region (1991–2020) and conducted a systematic multilevel analysis. At the node level, degree centrality analysis identified key processes, revealing that grassland growing acts as the high centrality backbone of the regional landscape structure. At the edge level, interaction pattern analysis quantified the relationships between land-cover types and evolutionary states, uncovering a dominant coupling between grassland growing and cropland fluctuating. At the subgraph level, chain pattern extraction traced sequential evolutionary trajectories, confirming a “utilization–recovery” dynamic characterized by a transition from agricultural expansion to ecological restoration. The results demonstrate that the GPO-STG framework effectively characterizes complex land-cover changes that are often missed by pixel- or object-based methods. Full article
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33 pages, 2017 KB  
Article
GTHL-Emo: Adaptive Imbalance-Aware and Correlation-Aligned Training for Arabic Multi-Label Emotion Detection
by Mashary N. Alrasheedy, Sabrina Tiun and Fariza Fauzi
Electronics 2026, 15(6), 1169; https://doi.org/10.3390/electronics15061169 - 11 Mar 2026
Viewed by 351
Abstract
Multi-label emotion detection (MLED) suffers from long-tailed label distributions and structured inter-label correlations, which jointly suppress rare label recall and yield incoherent predictions. We present Graph Neural Network-Enhanced Transformer with Hybrid Loss Weighting (GTHL-Emo), a unified framework that addresses both challenges without heavy [...] Read more.
Multi-label emotion detection (MLED) suffers from long-tailed label distributions and structured inter-label correlations, which jointly suppress rare label recall and yield incoherent predictions. We present Graph Neural Network-Enhanced Transformer with Hybrid Loss Weighting (GTHL-Emo), a unified framework that addresses both challenges without heavy additional machinery. First, an adaptive imbalance-aware training scheme combines binary cross-entropy, asymmetric focal, and pairwise ranking losses under a learned batch-wise controller, emphasizing rare labels while stabilizing thresholding. Second, a lightweight correlation alignment module learns transformer-based label embeddings and aligns their predicted affinities with empirical co-occurrence via Kullback–Leibler (KL) regularization, smoothing rare label predictions through correlated frequent labels. A transformer encoder with learnable attention pooling provides semantic representations, and a dynamic GraphSAGE layer captures inter-instance structural dependencies. Comprehensive evaluation across three Arabic benchmarks—SemEval-2018-Ec-Ar, ExaAEC, and SemEval-2025 (Track A, Arq)—demonstrates competitive or leading performance. On SemEval-2018-Ec-Ar, GTHL-Emo attained a Jaccard accuracy of 58.70%, micro-F1 score of 71.02%, and macro-F1 score of 60.48%. On ExaAEC, it achieved a Jaccard accuracy of 65.99%, micro-F1 score of 70.72%, and macro-F1 score of 68.71%. On SemEval-2025-Arq, it obtained a Jaccard accuracy of 41.47%, micro-F1 score of 56.78%, and macro-F1 score of 56.69%. Ablation studies revealed that the GraphSAGE structure and ranking loss contributed most significantly (1.45% and 1.46% Jaccard accuracy drops, respectively), while label correlation alignment provided consistent improvements across the scales. These findings demonstrate that jointly optimizing imbalance-aware objectives and label dependencies yields robust Arabic MLED with minimal overhead. Full article
(This article belongs to the Special Issue Deep Learning Approaches for Natural Language Processing)
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19 pages, 1106 KB  
Article
Clinical Prediction of Functional Decline in Multiple Sclerosis Using Volumetry-Based Synthetic Brain Networks
by Alin Ciubotaru, Alexandra Maștaleru, Thomas Gabriel Schreiner, Cristiana Filip, Roxana Covali, Laura Riscanu, Robert-Valentin Bilcu, Laura-Elena Cucu, Sofia Alexandra Socolov-Mihaita, Diana Lăcătușu, Florina Crivoi, Albert Vamanu, Ioana Martu, Lucia Corina Dima-Cozma, Romica Sebastian Cozma and Oana-Roxana Bitere-Popa
Life 2026, 16(3), 459; https://doi.org/10.3390/life16030459 - 11 Mar 2026
Viewed by 400
Abstract
Background: Disability progression in multiple sclerosis (MS) is increasingly recognized as a consequence of large-scale brain network disruption rather than isolated regional damage. Although diffusion tensor imaging (DTI) is the reference method for assessing structural connectivity, its limited availability restricts widespread clinical application. [...] Read more.
Background: Disability progression in multiple sclerosis (MS) is increasingly recognized as a consequence of large-scale brain network disruption rather than isolated regional damage. Although diffusion tensor imaging (DTI) is the reference method for assessing structural connectivity, its limited availability restricts widespread clinical application. There is therefore a critical need for alternative approaches capable of capturing network-level alterations using routinely acquired MRI data. Objective: This study aimed to determine whether synthetic structural connectivity matrices derived from standard regional volumetric MRI can capture clinically meaningful network alterations in MS and predict subsequent functional progression, particularly upper limb decline. Methods: Regional brain volumetry was obtained from routine T1-weighted MRI using an automated, clinically approved volumetric pipeline. Synthetic structural connectivity matrices were generated by integrating principles of structural covariance, distance-dependent connectivity, and disease-specific vulnerability patterns. Graph-theoretical network metrics were extracted to characterize global and regional topology. Machine learning models including logistic regression, support vector machines, random forests, and gradient boosting were trained to predict clinical progression defined by worsening on the 9-Hole Peg Test. Dimensionality reduction was performed using principal component analysis, and model performance was evaluated using balanced accuracy, AUC-ROC, and resampling-based validation. Feature importance analyses were conducted to identify network vulnerability patterns. Results: Synthetic connectivity networks exhibited biologically plausible properties, including preserved but attenuated small-world organization. Global efficiency showed a strong inverse correlation with disability severity (EDSS). Patients with clinical progression demonstrated marked reductions in network integration and segregation, alongside increased characteristic path length. Machine learning models achieved robust prediction of upper limb functional decline, with ensemble-based methods performing best (balanced accuracy > 80%, AUC-ROC up to 0.85). A limited subset of connections accounted for a disproportionate share of predictive power, predominantly involving frontoparietal associative networks, thalamocortical pathways, and inter-hemispheric connections. In a longitudinal subset, network-level alterations preceded measurable clinical deterioration by several months. Conclusions: Synthetic structural connectivity derived from routine volumetric MRI captures clinically relevant network-level disruption in multiple sclerosis and enables accurate prediction of functional progression. By bridging network neuroscience with widely accessible imaging data, this framework provides a pragmatic alternative for connectomic analysis when diffusion imaging is unavailable and supports a network-based understanding of disease evolution in MS. Full article
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32 pages, 2609 KB  
Article
QSAR-Guided Design of Serotonin Transporter Inhibitors Supported by Molecular Docking and Biased Molecular Dynamics
by Aleksandar M. Veselinović, Giulia Culletta, Jelena V. Živković, Slavica Sunarić, Žarko Mitić, Muhammad Sohaib Roomi and Marco Tutone
Pharmaceuticals 2026, 19(3), 444; https://doi.org/10.3390/ph19030444 - 10 Mar 2026
Viewed by 521
Abstract
Background/Objectives: Serotonin transporter (SERT) inhibition represents a central pharmacological strategy in the treatment of major depressive disorder. In this study, an integrated computational framework combining quantitative structure–activity relationship (QSAR) modeling, molecular docking analysis, and in silico ADMET profiling was applied to identify [...] Read more.
Background/Objectives: Serotonin transporter (SERT) inhibition represents a central pharmacological strategy in the treatment of major depressive disorder. In this study, an integrated computational framework combining quantitative structure–activity relationship (QSAR) modeling, molecular docking analysis, and in silico ADMET profiling was applied to identify and prioritize novel candidate structures. Methods: Conformation-independent QSAR models were developed using local molecular graph invariants and SMILES-based descriptors optimized through a Monte Carlo learning procedure, while a genetic algorithm–multiple linear regression (GA–MLR) was employed to derive statistically robust predictive models from a large descriptor pool. Model quality, robustness, and external predictivity were rigorously evaluated using multiple statistical validation criteria. In parallel, a field-based contribution analysis was applied to construct a three-dimensional QSAR model, enabling spatial interpretation of structure–activity relationships. Fragment-level contributions associated with activity enhancement or attenuation were subsequently identified and used to design new candidate inhibitor structures. Results: The designed compounds were further evaluated by molecular docking, InducedFit Docking and Binding Pose MetaDynamics (BPMD) into the SERT binding site, providing a structure-based assessment consistent with the trends observed in QSAR modeling. In addition, in silico ADMET analysis was performed to assess key pharmacokinetic and safety-related properties relevant to central nervous system drug development. Conclusions: The proposed workflow demonstrates the utility of combining data-driven QSAR modeling with structure-based and pharmacokinetic considerations to rationalize and prioritize novel serotonin transporter-focused scaffold optimization, offering a transferable strategy for early-stage antidepressant drug discovery. Full article
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24 pages, 4915 KB  
Article
Semantic-Guided Matching of Heterogeneous UAV Imagery and Mobile LiDAR Data Using Deep Learning and Graph Neural Networks
by Tee-Ann Teo, Hao Yu and Pei-Cheng Chen
Drones 2026, 10(3), 185; https://doi.org/10.3390/drones10030185 - 8 Mar 2026
Viewed by 325
Abstract
The integration of heterogeneous geospatial data, specifically low-cost unmanned aerial vehicle (UAV) imagery and mobile light detection and ranging (LiDAR) system point clouds, presents a significant challenge due to the significant radiometric and structural discrepancies between the two modalities. This study proposes a [...] Read more.
The integration of heterogeneous geospatial data, specifically low-cost unmanned aerial vehicle (UAV) imagery and mobile light detection and ranging (LiDAR) system point clouds, presents a significant challenge due to the significant radiometric and structural discrepancies between the two modalities. This study proposes a novel air-to-ground semantic feature matching framework to achieve precise geometric registration between these data sources by effectively incorporating semantic-constraint deep learning-based matching. The methodology transformed the cross-sensor alignment challenge into a robust two-dimensional image matching problem. This was achieved by first using YOLOv11 for semantic segmentation of common road markings in both the UAV orthoimage and the converted LiDAR intensity image to generate highly consistent feature references. Subsequently, the SuperPoint detector and a graph neural network matcher, SuperGlue, were applied to these semantic images to establish reliable geomatics information correspondence points. Experimental results confirmed that this semantic-guided strategy consistently outperformed traditional feature-based matching (i.e., scale-invariant feature transform + fast library for approximate nearest neighbors), particularly by converting the noisy LiDAR intensity image into a stabilized semantic representation. The explicit application of semantic constraints further proved effective in eliminating false matches between geometrically similar but semantically distinct objects. The final object-specific analysis demonstrated that features with clear, complex geometric structures (e.g., pedestrian crossings and directional arrows) provide the most robust matching control. In summary, the proposed framework successfully leverages semantic context to overcome cross-sensor heterogeneity, offering an automated and precise solution for the geometric alignment of mobile LiDAR data. Full article
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