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Compressed graph representation for scalable molecular graph generation [PDF]
Journal of Cheminformatics, 2020 Recently, deep learning has been successfully applied to molecular graph generation. Nevertheless, mitigating the computational complexity, which increases with the number of nodes in a graph, has been a major challenge. This has hindered the application
Youngchun Kwon +4 more
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Group graph: a molecular graph representation with enhanced performance, efficiency and interpretability [PDF]
Journal of CheminformaticsThe exploration of chemical space holds promise for developing influential chemical entities. Molecular representations, which reflect features of molecular structure in silico, assist in navigating chemical space appropriately.
Piao-Yang Cao +5 more
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Efficient learning of non-autoregressive graph variational autoencoders for molecular graph generation [PDF]
Journal of Cheminformatics, 2019 With the advancements in deep learning, deep generative models combined with graph neural networks have been successfully employed for data-driven molecular graph generation.
Youngchun Kwon +5 more
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The high-energy band in the photoelectron spectrum of alkanes and its dependence on molecular structure [PDF]
Journal of the Serbian Chemical Society, 1999 In the model for the ionization energies of the C2s-electrons in saturated hydrocarbons, put forward by Heilbronner et al., the energy levels are calculated as eigenvalues of the line graph of the hydrogen-filled molecular graph. It is now shown
Gutman Ivan +3 more
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Degree-Based Graph Entropy in Structure–Property Modeling
Entropy, 2023 Graph entropy plays an essential role in interpreting the structural information and complexity measure of a network. Let G be a graph of order n. Suppose dG(vi) is degree of the vertex vi for each i=1,2,…,n.
Sourav Mondal, Kinkar Chandra Das
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Molecules, 2022 The treatment of complex diseases by using multiple drugs has become popular. However, drug-drug interactions (DDI) may give rise to the risk of unanticipated adverse effects and even unknown toxicity.
Yue-Hua Feng, Shao-Wu Zhang
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Системный анализ и прикладная информатика, 2023 The user's interface «Nomenclature Generator» for extraction of the chemical structure information from the systematic name of organic compound represented according to IUPAC nomenclature is developed at the All-Russian Institute for Scientific and ...
L. A. Grigoryan
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An estimation of HOMO–LUMO gap for a class of molecular graphs
Main Group Metal Chemistry, 2022 For any simple connected graph G of order n, having eigen spectrum μ 1 ≥ μ 2 ≥ ⋯ ≥ μ n with middle eigenvalues μ H and μ L, where H = ⌊(n + 1)/2⌋ and L = ⌈(n + 1)/2⌉, the HOMO ...
Hameed Saira +3 more
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Relating Estrada index with spectral radius [PDF]
Journal of the Serbian Chemical Society, 2007 The Estrada index EE is a recently proposed molecular structure-descriptor, used in the modeling of certain features of the 3D structure of organic molecules, in particular of the degree of folding of proteins and other long-chain biopolymers.
IVAN GUTMAN +4 more
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A graph theoretical approach to cis/trans isomerism [PDF]
Journal of the Serbian Chemical Society, 2014 A simple graph-theory-based model is put forward, by means of which it is possible to express the energy difference between geometrically non-equivalent forms of a conjugated polyene.
Furtula Boris +2 more
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