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Drug-drug interactions (DDIs) aim at describing the effect relations produced by a combination of two or more drugs. It is an important semantic processing task in the field of bioinformatics such as pharmacovigilance and clinical research. Recently, graph neural networks are applied on dependency graph to promote the performance of DDI extraction with better semantic representations. However, current method concentrates more on first-order dependency relations and cannot discriminate the connected nodes properly. To better incorporate the dependency relations and improve the representations, we propose a novel DDI extraction method named Drug-drug Interactions extRaction with Enhanced Dependency Graph and Attention Mechanism in this work. Specifically, the dependency graph is enhanced with some potential long-range words to complete the semantic information and fit the aggregation process of graph neural networks. And graph attention mechanism is adopted to further improve word representation by discriminating the connected nodes according to the specific task. Numerical experiments on DDIExtraction 2013 corpus, the benchmark corpus for this domain, demonstrate the superiority of our proposed method.
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http://dx.doi.org/10.1016/j.ymeth.2022.02.002 | DOI Listing |
J Chem Phys
September 2025
National Synchrotron Radiation Laboratory, State Key Laboratory of Advanced Glass Materials, Anhui Provincial Engineering Research Center for Advanced Functional Polymer Films, University of Science and Technology of China, Hefei, Anhui 230029, China.
Polymer density is a critical factor influencing material performance and industrial applications, and it can be tailored by modifying the chemical structure of repeating units. Traditional polymer density characterization methods rely heavily on domain expertise; however, the vast chemical space comprising over one million potential polymer structures makes conventional experimental screening inefficient and costly. In this study, we proposed a machine learning framework for polymer density prediction, rigorously evaluating four models: neural networks (NNs), random forest (RF), XGBoost, and graph convolutional neural networks (GCNNs).
View Article and Find Full Text PDFPLoS Comput Biol
September 2025
Department of Human Behaviour, Ecology and Culture, Max Planck Institute for Evolutionary Anthropology, Leipzig, Germany.
A major goal of behavioural ecology is to explain how phenotypic and ecological factors shape the networks of social relationships that animals form with one another. This inferential task is notoriously challenging. The social networks of interest are generally not observed, but must be approximated from behavioural samples.
View Article and Find Full Text PDFBrief Bioinform
August 2025
School of Information and Artificial Intelligence, Anhui Agricultural University, 130 Changjiang Road, Shushan District, Hefei, Anhui 230036, China.
Protein-nucleic acid binding sites play a crucial role in biological processes such as gene expression, signal transduction, replication, and transcription. In recent years, with the development of artificial intelligence, protein language models, graph neural networks, and transformer architectures have been adopted to develop both structure-based and sequence-based predictive models. Structure-based methods benefit from the spatial relationship between residues and have shown promising performance.
View Article and Find Full Text PDFBrain
September 2025
Institute of Neuroscience, Kunming Medical University, Kunming 650500, Yunnan Province, China.
The hippocampus (HC), a central hub for memory and cognition, exhibits unique metabolic resilience during aging despite widespread brain glucose hypometabolism. Here, we report that aged humans and macaques paradoxically display elevated HC glucose uptake (18F-FDG PET SUVR) alongside strengthened connectivity to sensory-motor and limbic networks-an adaptive rewiring revealed by graph-theoretical metabolic network analysis. Integrated multi-omics profiling identified STT3A (oligosaccharyltransferase) and ALG5 (dolichyl-phosphate β-glucosyltransferase) as key regulators of age-related HC adaptation, with their upregulation in aged macaque hippocampi driving N-glycosylation-dependent metabolic reprogramming.
View Article and Find Full Text PDFJ Chem Theory Comput
September 2025
Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
Accurate and efficient simulation of photoinduced dynamics in materials remains a significant challenge due to the computational cost of excited-state electronic structure calculations and the necessity to account for excitonic effects. In this work, we present a machine learning (ML)-accelerated approach to nonadiabatic molecular dynamics simulations that incorporates excitonic effects by predicting excited-state wave functions via configuration interaction coefficients and excitation energies using a graph neural network (GNN) architecture. The GNN model leverages molecular orbital information from ground-state calculations to construct input graphs, enabling efficient and accurate prediction of relevant excited-state wave functions and energies required for ab initio-based fewest-switches surface hopping simulations.
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