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The use of Graph Theory on social media data is a promising approach to identify emergent properties of the complex physical and cognitive interactions that occur between humans and nature. To test the effectivity of this approach at global scales, Instagram posts from fourteen natural areas were selected to analyse the emergent discourse around these areas. The fourteen areas, known to provide key recreational, educational and heritage values, were investigated with different centrality metrics to test the ability of Graph Theory to identify variability in ecosystem social perceptions and use. Instagram data (i.e., hashtags associated to photos) was analysed with network centrality measures to characterise properties of the connections between words posted by social media users. With this approach, the emergent properties of networks of hashtags were explored to characterise visitors' preferences (e.g., cultural heritage or nature appreciation), activities (e.g., diving or hiking), preferred habitats and species (e.g., forest, beach, penguins), and feelings (e.g., happiness or place identity). Network analysis on Instagram hashtags allowed delineating the users' discourse around a natural area, which provides crucial information for effective management of popular natural spaces for people.
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http://dx.doi.org/10.1038/s41598-021-88745-z | DOI Listing |
J Chem Inf Model
September 2025
Songshan Lake Materials Laboratory, Dongguan 523808, PR China.
Large language models (LLMs) have demonstrated transformative potential for materials discovery in condensed matter systems, but their full utility requires both broader application scenarios and integration with ab initio crystal structure prediction (CSP), density functional theory (DFT) methods and domain knowledge to benefit future inverse material design. Here, we develop an integrated computational framework combining language model-guided materials screening with genetic algorithm (GA) and graph neural network (GNN)-based CSP methods to predict new photovoltaic material. This LLM + CSP + DFT approach successfully identifies a previously overlooked oxide material with unexpected photovoltaic potential.
View Article and Find Full Text PDFJ Chem Theory Comput
September 2025
Department of Materials Science and Engineering, City University of Hong Kong, Kowloon 999077, Hong Kong China.
Coarse-grained (CG) lipid models enable efficient simulations of large-scale membrane events. However, achieving both speed and atomic-level accuracy remains challenging. Graph neural networks (GNNs) trained on all-atom (AA) simulations can serve as CG force fields, which have demonstrated success in CG simulations of proteins.
View Article and Find Full Text PDFJ Chem Phys
September 2025
Yusuf Hamied Department of Chemistry. Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Folding and unfolding in molecules as simple as short hydrocarbons and as complicated as large proteins continue to be an active research field. Here, we investigate folding in n-C14H30 using both density functional theory (DFT)/B3LYP calculations of 27 772 local minima and a kinetic transition network calculated for a previously reported potential energy surface (PES) obtained by fitting roughly 250 000 B3LYP energies. In addition to generating a database of minima and the transition states that connect them, these calculations and the PES based on them have been used to develop a simple and accurate model for the energy landscape.
View Article and Find Full Text PDFFront Hum Neurosci
August 2025
Baptist Medical Center, Department of Behavioral Health, Jacksonville, FL, United States.
Introduction: This study investigates four subdomains of executive functioning-initiation, cognitive inhibition, mental shifting, and working memory-using task-based functional magnetic resonance imaging (fMRI) data and graph analysis.
Methods: We used healthy adults' functional magnetic resonance imaging (fMRI) data to construct brain connectomes and network graphs for each task and analyzed global and node-level graph metrics.
Results: The bilateral precuneus and right medial prefrontal cortex emerged as pivotal hubs and influencers, emphasizing their crucial regulatory role in all four subdomains of executive function.
Am J Audiol
September 2025
Department of Special Education and Communication Disorders, University of Nebraska-Lincoln.
Purpose: This study investigated the effects of age-related hearing decline on functional networks using resting-state functional magnetic resonance imaging (rs-fMRI). The main objective of the present study was to examine resting-state functional connectivity (RSFC) and graph theory-based network efficiency metrics in 49 adults categorized by age and hearing thresholds to identify the neural mechanisms of age-related hearing decline.
Method: Forty-nine adults with self-reported normal hearing underwent pure-tone audiometry and rs-fMRI.