AIMC Topic: Graph Neural Networks

Clear Filters Showing 1 to 10 of 133 articles

MEGDTA: multi-modal drug-target affinity prediction based on protein three-dimensional structure and ensemble graph neural network.

BMC genomics Aug 11, 2025
BACKGROUND: Drug development is a time-consuming and costly endeavor, and utilizing computer-aided methods to predict drug-target affinity (DTA) can significantly accelerate this process. The key to accurate DTA prediction lies in selecting appropria...
Computational Biology Protein Conformation Neural Networks, Computer Graph Neural Networks Proteins
View on PubMed DOI

Distilling knowledge from graph neural networks trained on cell graphs to non-neural student models.

Scientific reports Aug 10, 2025
The development and refinement of artificial intelligence (AI) and machine learning algorithms have been an area of intense research in radiology and pathology, particularly for automated or computer-aided diagnosis. Whole Slide Imaging (WSI) has eme...
Humans Graph Neural Networks Image Processing, Computer-Assisted Machine Learning Algorithms Neural Networks, Computer
View on PubMed DOI

GNN-RMNet: Leveraging graph neural networks and GPS analytics for driver behavior and route optimization in logistics.

PloS one Aug 7, 2025
Logistics networks are becoming increasingly complex and rely more heavily on real-time vehicle data, necessitating intelligent systems to monitor driver behavior and identify route anomalies. Traditional techniques struggle to capture the dynamic sp...
Algorithms Geographic Information Systems Neural Networks, Computer Graph Neural Networks Automobile Driving Deep Learning Humans
View on PubMed DOI

PairReg: A method for enhancing the learning of molecular structure representation in equivariant graph neural networks.

PloS one Jul 31, 2025
The 3D structure of molecules contains a wealth of important information, but traditional 3DCNN-based methods fail to adequately address the transformations of rigid motions (rotation, translation, and mapping). Equivariant graph neural networks (EGN...
Molecular Structure Models, Molecular Graph Neural Networks Neural Networks, Computer Algorithms
View on PubMed DOI

Integration of pre-trained protein language models with equivariant graph neural networks for peptide toxicity prediction.

BMC biology Jul 28, 2025
BACKGROUND: Peptide-based therapeutics have great potential due to their versatility, high specificity, and suitability for a variety of therapeutic applications. Despite these advantages, the inherent toxicities of some peptides pose challenges in d...
Graph Neural Networks Peptides Neural Networks, Computer
View on PubMed DOI

Quantum-Embedded Graph Neural Network Architecture for Molecular Property Prediction.

Journal of chemical information and modeling Jul 26, 2025
Accurate prediction of molecular properties is crucial for accelerating the development of new drugs, and quantum machine learning (QML) holds great promise in this domain. A typical QML pipeline comprises two core stages: encoding classical data int...
Quantum Theory Graph Neural Networks Machine Learning Neural Networks, Computer
View on PubMed DOI

Explainable Graph Neural Networks in Chemistry: Combining Attribution and Uncertainty Quantification.

Journal of chemical information and modeling Jul 17, 2025
Graph Neural Networks (GNNs) are powerful tools for predicting chemical properties, but their black-box nature can limit trust and utility. Explainability through feature attribution and awareness of prediction uncertainty are critical for practical ...
Graph Neural Networks Solubility Uncertainty Molecular Weight Neural Networks, Computer
View on PubMed DOI

Cross-attention graph neural networks for inferring gene regulatory networks with skewed degree distribution.

BMC bioinformatics Jul 16, 2025
BACKGROUND: Inferring Gene Regulatory Networks (GRNs) from gene expression data is a pivotal challenge in systems biology. Most existing methods fail to consider the skewed degree distribution of genes, complicating the application of directed graph ...
Computational Biology Humans Gene Regulatory Networks Graph Neural Networks Databases, Genetic Software Neural Networks, Computer Algorithms
View on PubMed DOI

MRDDA: a multi-relational graph neural network for drug-disease association prediction.

Journal of translational medicine Jul 8, 2025
BACKGROUND: Drug repositioning offers a promising avenue for accelerating drug development and reducing costs. Recently, computational repositioning approaches have gained attraction for identifying potential drug-disease associations (DDAs). Biologi...
Humans Neural Networks, Computer Graph Neural Networks Disease Drug Repositioning
View on PubMed DOI

Edges are all you need: Potential of medical time series analysis on complete blood count data with graph neural networks.

PloS one Jul 8, 2025
PURPOSE: Machine learning is a powerful tool to develop algorithms for clinical diagnosis. However, standard machine learning algorithms are not perfectly suited for clinical data since the data are interconnected and may contain time series. As show...
Graph Neural Networks Algorithms Blood Cell Count Machine Learning Neural Networks, Computer Sepsis Humans
View on PubMed DOI
Popular Topics
Recent Journals