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Graph Data Management for Molecular Biology
OMICS: A Journal of Integrative Biology, 2003IT IS OUR VIEW that labeled directed graph data models (simple, nested, or hypergraphs) can naturally and usefully capture a wide variety of biological data and queries. We believe that development of general purpose graph data management systems (GDMSs) could become major platforms for development of a wide variety of bioinformatics database systems ...
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On the eigenvalues of molecular graphs
Molecular Physics, 1977Hydrocarbon molecules, both conjugated and saturated, are conveniently characterized by their molecular graphs. Both physical and chemical properties have been directly related to graphical quantities. The eigenvalues of molecular graphs display many coincidences and regularities whose explanation is not immediate. It is shown that for alternants which
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Attention-wise masked graph contrastive learning for predicting molecular property
Briefings in Bioinformatics, 2022Xuejun Liu, Lei Deng
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An efficient curriculum learning-based strategy for molecular graph learning
Briefings in Bioinformatics, 2022Yaowen Gu, Si Zheng, Zidu Xu
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Representation of molecular graphs by basic graphs
Journal of Chemical Information and Computer Sciences, 1992openaire +1 more source
A compact review of molecular property prediction with graph neural networks
Drug Discovery Today: Technologies, 2020Oliver Wieder +2 more
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Algorithmic graph theory for post-processing molecular dynamics trajectories
Molecular Physics, 2023Sana Bougueroua +2 more
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