Attention-Based Graph Evolution
Ontology highlight
ABSTRACT:
SUBMITTER: Lauw H
PROVIDER: S-EPMC7206304 | biostudies-literature | 2020 Apr
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:MotivationProtein-protein interaction (PPI) networks and transcriptional regulatory networks are critical in regulating cells and their signaling. A thorough understanding of PPIs can provide more insights into cellular physiology at normal and disease states. Although numerous methods have been proposed to predict PPIs, it is still challenging for interaction prediction between unknown proteins. In this study, a novel neural network named AFTGAN was constructed to predict multi-type PPIs. Regarding feature input, ESM-1b embedding containing much biological information for proteins was added as a protein sequence feature besides amino acid co-occurrence similarity and one-hot coding. An ensemble network was also constructed based on a transformer encoder containing an AFT module (performing the weight operation on vital protein sequence feature information) and graph attention network (extracting the relational features of protein pairs) for the part of the network framework.ResultsThe experimental results showed that the Micro-F1 of the AFTGAN based on three partitioning schemes (BFS, DFS and the random mode) on the SHS27K and SHS148K datasets was 0.685, 0.711 and 0.867, as well as 0.745, 0.819 and 0.920, respectively, all higher than that of other popular methods. In addition, the experimental comparisons confirmed the performance superiority of the proposed model for predicting PPIs of unknown proteins on the STRING dataset.Availability and implementationThe source code is publicly available at https://github.com/1075793472/AFTGAN.Supplementary informationSupplementary data are available at Bioinformatics online.
| S-EPMC9897180 | biostudies-literature
Project description:The massively and rapidly spreading disinformation on social network platforms poses a serious threat to public safety and social governance. Therefore, early and accurate detection of rumors in social networks is of vital importance before they spread on a large scale. Considering the small-world property of social networks, the source tweet-word graph is decomposed from the global graph of rumors, and a rumor detection method based on graph attention network of source tweet-word graph is proposed to fully learn the structure of rumor propagation and the deep representation of text contents. Specifically, the proposed model can adequately capture the contextual semantic association representation of source tweets during the propagation and extract semantic features. For the data sparseness of the early stage of information dissemination, text attention mechanism based on opinion similarity can aggregate and capture more tweet propagation structure features to help improve the efficiency of early detection of rumors. Through the analysis of the experimental results on real public datasets, the rumor detection performance of the proposed method is better than that of other baseline methods. Especially in the early rumor detection tasks, the proposed method can detect rumors with an accuracy of nearly 90% in the early stage of information dissemination. And it still has good robustness with noise interference.
| S-EPMC9273096 | biostudies-literature
Project description:BackgroundA multimodal connectomic analysis using diffusion and functional MRI can provide complementary information on the structure-function network dynamics involved in complex neurodegenerative network disorders such as Parkinson's disease (PD). Deep learning-based graph neural network models generate higher-level embeddings that could capture intricate structural and functional regional interactions related to PD.ObjectiveThis study aimed at investigating the role of structure-function connections in predicting PD, by employing an end-to-end graph attention network (GAT) on multimodal brain connectomes along with an interpretability framework.MethodsThe proposed GAT model was implemented to generate node embeddings from the structural connectivity matrix and multimodal feature set containing morphological features and structural and functional network features of PD patients and healthy controls. Graph classification was performed by extracting topmost node embeddings, and the interpretability framework was implemented using saliency analysis and attention maps. Moreover, we also compared our model with unimodal models as well as other state-of-the-art models.ResultsOur proposed GAT model with a multimodal feature set demonstrated superior classification performance over a unimodal feature set. Our model demonstrated superior classification performance over other comparative models, with 10-fold CV accuracy and an F1 score of 86% and a moderate test accuracy of 73%. The interpretability framework highlighted the structural and functional topological influence of motor network and cortico-subcortical brain regions, among which structural features were correlated with onset of PD. The attention maps showed dependency between large-scale brain regions based on their structural and functional characteristics.ConclusionMultimodal brain connectomic markers and GAT architecture can facilitate robust prediction of PD pathology and provide an attention mechanism-based interpretability framework that can highlight the pathology-specific relation between brain regions.
| S-EPMC8904413 | biostudies-literature
Project description:Although numerous spatiotemporal approaches have been presented to address the problem of missing spatiotemporal data, there are still limitations in concurrently capturing the underlying spatiotemporal dependence of spatiotemporal graph data. Furthermore, most imputation methods miss the hidden dynamic connection associations that exist between graph nodes over time. To address the aforementioned spatiotemporal data imputation challenge, we present an attention-based message passing and dynamic graph convolution network (ADGCN). Specifically, this paper uses attention mechanisms to unify temporal and spatial continuity and aggregate node neighbor information in multiple directions. Furthermore, a dynamic graph convolution module is designed to capture constantly changing spatial correlations in sensors utilizing a new dynamic graph generation method with gating to transmit node information. Extensive imputation tests in the air quality and traffic flow domains were carried out on four real missing data sets. Experiments show that the ADGCN outperforms the state-of-the-art baseline.
| S-EPMC10140034 | biostudies-literature
Project description:MotivationCircRNAs play a critical regulatory role in physiological processes, and the abnormal expression of circRNAs can mediate the processes of diseases. Therefore, exploring circRNAs-disease associations is gradually becoming an important area of research. Due to the high cost of validating circRNA-disease associations using traditional wet-lab experiments, novel computational methods based on machine learning are gaining more and more attention in this field. However, current computational methods suffer to insufficient consideration of latent features in circRNA-disease interactions.ResultsIn this study, a multilayer attention neural graph-based collaborative filtering (MLNGCF) is proposed. MLNGCF first enhances multiple biological information with autoencoder as the initial features of circRNAs and diseases. Then, by constructing a central network of different diseases and circRNAs, a multilayer cooperative attention-based message propagation is performed on the central network to obtain the high-order features of circRNAs and diseases. A neural network-based collaborative filtering is constructed to predict the unknown circRNA-disease associations and update the model parameters. Experiments on the benchmark datasets demonstrate that MLNGCF outperforms state-of-the-art methods, and the prediction results are supported by the literature in the case studies.Availability and implementationThe source codes and benchmark datasets of MLNGCF are available at https://github.com/ABard0/MLNGCF.
| S-EPMC10457666 | biostudies-literature
Project description:BackgroundDevelopment of new methods for analysis of protein-protein interactions (PPIs) at molecular and nanometer scales gives insights into intracellular signaling pathways and will improve understanding of protein functions, as well as other nanoscale structures of biological and abiological origins. Recent advances in computational tools, particularly the ones involving modern deep learning algorithms, have been shown to complement experimental approaches for describing and rationalizing PPIs. However, most of the existing works on PPI predictions use protein-sequence information, and thus have difficulties in accounting for the three-dimensional organization of the protein chains.ResultsIn this study, we address this problem and describe a PPI analysis based on a graph attention network, named Struct2Graph, for identifying PPIs directly from the structural data of folded protein globules. Our method is capable of predicting the PPI with an accuracy of 98.89% on the balanced set consisting of an equal number of positive and negative pairs. On the unbalanced set with the ratio of 1:10 between positive and negative pairs, Struct2Graph achieves a fivefold cross validation average accuracy of 99.42%. Moreover, Struct2Graph can potentially identify residues that likely contribute to the formation of the protein-protein complex. The identification of important residues is tested for two different interaction types: (a) Proteins with multiple ligands competing for the same binding area, (b) Dynamic protein-protein adhesion interaction. Struct2Graph identifies interacting residues with 30% sensitivity, 89% specificity, and 87% accuracy.ConclusionsIn this manuscript, we address the problem of prediction of PPIs using a first of its kind, 3D-structure-based graph attention network (code available at https://github.com/baranwa2/Struct2Graph ). Furthermore, the novel mutual attention mechanism provides insights into likely interaction sites through its unsupervised knowledge selection process. This study demonstrates that a relatively low-dimensional feature embedding learned from graph structures of individual proteins outperforms other modern machine learning classifiers based on global protein features. In addition, through the analysis of single amino acid variations, the attention mechanism shows preference for disease-causing residue variations over benign polymorphisms, demonstrating that it is not limited to interface residues.
| S-EPMC9464414 | biostudies-literature
Project description:Stability of compounds in the human plasma is crucial for maintaining sufficient systemic drug exposure and considered an essential factor in the early stages of drug discovery and development. The rapid degradation of compounds in the plasma can result in poor in vivo efficacy. Currently, there are no open-source software programs for predicting human plasma stability. In this study, we developed an attention-based graph neural network, PredPS to predict the plasma stability of compounds in human plasma using in-house and open-source datasets. The PredPS outperformed the two machine learning and two deep learning algorithms that were used for comparison indicating its stability-predicting efficiency. PredPS achieved an area under the receiver operating characteristic curve of 90.1%, accuracy of 83.5%, sensitivity of 82.3%, and specificity of 84.6% when evaluated using 5-fold cross-validation. In the early stages of drug discovery, PredPS could be a helpful method for predicting the human plasma stability of compounds. Saving time and money can be accomplished by adopting an in silico-based plasma stability prediction model at the high-throughput screening stage. The source code for PredPS is available at https://bitbucket.org/krict-ai/predps and the PredPS web server is available at https://predps.netlify.app.
| S-EPMC10362732 | biostudies-literature
Project description:Inverse Protein Folding (IPF) is an important task of protein design, which aims to design sequences compatible with a given backbone structure. Despite the prosperous development of algorithms for this task, existing methods tend to rely on noisy predicted residues located in the local neighborhood when generating sequences. To address this limitation, we propose an entropy-based residue selection method to remove noise in the input residue context. Additionally, we introduce ProRefiner, a memory-efficient global graph attention model to fully utilize the denoised context. Our proposed method achieves state-of-the-art performance on multiple sequence design benchmarks in different design settings. Furthermore, we demonstrate the applicability of ProRefiner in redesigning Transposon-associated transposase B, where six out of the 20 variants we propose exhibit improved gene editing activity.
| S-EPMC10654420 | biostudies-literature
Project description:The use of high-throughput omics technologies is becoming increasingly popular in all facets of biomedical science. The mRNA sequencing (RNA-seq) method reports quantitative measures of more than tens of thousands of biological features. It provides a more comprehensive molecular perspective of studied cancer mechanisms compared to traditional approaches. Graph-based learning models have been proposed to learn important hidden representations from gene expression data and network structure to improve cancer outcome prediction, patient stratification, and cell clustering. However, these graph-based methods cannot rank the importance of the different neighbors for a particular sample in the downstream cancer subtype analyses. In this study, we introduce omicsGAT, a graph attention network (GAT) model to integrate graph-based learning with an attention mechanism for RNA-seq data analysis. The multi-head attention mechanism in omicsGAT can more effectively secure information of a particular sample by assigning different attention coefficients to its neighbors. Comprehensive experiments on The Cancer Genome Atlas (TCGA) breast cancer and bladder cancer bulk RNA-seq data and two single-cell RNA-seq datasets validate that (1) the proposed model can effectively integrate neighborhood information of a sample and learn an embedding vector to improve disease phenotype prediction, cancer patient stratification, and cell clustering of the sample and (2) the attention matrix generated from the multi-head attention coefficients provides more useful information compared to the sample correlation-based adjacency matrix. From the results, we can conclude that some neighbors play a more important role than others in cancer subtype analyses of a particular sample based on the attention coefficient.
| S-EPMC9499656 | biostudies-literature
Project description:Coronavirus Disease-19 (COVID-19) has lead global epidemics with high morbidity and mortality. However, there are currently no proven effective drugs targeting COVID-19. Identifying drug-virus associations can not only provide insights into the understanding of drug-virus interaction mechanism, but also guide and facilitate the screening of compound candidates for antiviral drug discovery. Since conventional experiment methods are time-consuming, laborious and expensive, computational methods to identify potential drug candidates for viruses (e.g., COVID-19) provide an alternative strategy. In this work, we propose a novel framework of Heterogeneous Graph Attention Networks for Drug-Virus Association predictions, named HGATDVA. First, we fully incorporate multiple sources of biomedical data, e.g., drug chemical information, virus genome sequences and viral protein sequences, to construct abundant features for drugs and viruses. Second, we construct two drug-virus heterogeneous graphs. For each graph, we design a self-enhanced graph attention network (SGAT) to explicitly model the dependency between a node and its local neighbors and derive the graph-specific representations for nodes. Third, we further develop a neural network architecture with tri-aggregator to aggregate the graph-specific representations to generate the final node representations. Extensive experiments were conducted on two datasets, i.e., DrugVirus and MDAD, and the results demonstrated that our model outperformed 7 state-of-the-art methods. Case study on SARS-CoV-2 validated the effectiveness of our model in identifying potential drugs for viruses.
| S-EPMC8376526 | biostudies-literature