Results 41 to 50 of about 908,779 (266)
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
, 2019 We present a three-dimensional graph convolutional network (3DGCN), which predicts molecular properties and biochemical activities, based on 3D molecular graph.
Bonchev D. +3 more
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Multicenter Wiener indices and their applications [PDF]
Journal of the Serbian Chemical Society, 2015 The Wiener index W can be viewed as a molecular structure descriptor composed of increments representing interactions between pairs of atoms. A generalization of the W are the Steiner-Wiener indices kW, k=3,4,....
Gutman Ivan, Furtula Boris, Li Xueliang
doaj +1 more source
Computing the Ediz eccentric connectivity index of discrete dynamic structures
Open Physics, 2017 From the earlier studies in physical and chemical sciences, it is found that the physico-chemical characteristics of chemical compounds are internally connected with their molecular structures. As a theoretical basis, it provides a new way of thinking by
Wu Hualong +4 more
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The measure of irregularities of nanosheets
Open Physics, 2020 Nanosheets are two-dimensional polymeric materials, which are among the most active areas of investigation of chemistry and physics. Many diverse physicochemical properties of compounds are closely related to their underlying molecular topological ...
Iqbal Zahid +4 more
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The Wiener polarity index of benzenoid systems and nanotubes [PDF]
, 2017 In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph.
Tratnik, Niko
core +3 more sources
The Graovac-Pisanski index of a connected bipartite graph is an integer number [PDF]
, 2017 The Graovac-Pisanski index, also called the modified Wiener index, was introduced in 1991 and represents an extension of the original Wiener index, because it considers beside the distances in a graph also its symmetries.
Knor, Martin +3 more
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Molecular graph contrastive learning with line graph
Pattern RecognitionTrapped by the label scarcity in molecular property prediction and drug design, graph contrastive learning (GCL) came forward. Leading contrastive learning works show two kinds of view generators, that is, random or learnable data corruption and domain knowledge incorporation.
Xueyuan Chen +6 more
openaire +2 more sources
Crosstalk between the ribosome quality control‐associated E3 ubiquitin ligases LTN1 and RNF10
FEBS Letters, EarlyView.Loss of the E3 ligase LTN1, the ubiquitin‐like modifier UFM1, or the deubiquitinating enzyme UFSP2 disrupts endoplasmic reticulum–ribosome quality control (ER‐RQC), a pathway that removes stalled ribosomes and faulty proteins. This disruption may trigger a compensatory response to ER‐RQC defects, including increased expression of the E3 ligase RNF10 ...
Yuxi Huang +8 more
wiley +1 more source
Entropy comparison of benzothiadiazole-based covalent-organic frameworks
Frontiers in ChemistryCovalent Organic Frameworks (COFs) are popular photocatalysts that utilize solar energy to generate hydrogen peroxide and evolve hydrogen because of their intrinsic porosity, robust framework, and excellent structural regularity.
Soniya Kurian +3 more
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Extreme graphs on the Sombor indices
AIMS Mathematics, 2022 Gutman proposed the concept of Sombor index. It is defined via the term $ \sqrt{d_F(v_i)^2+d_F(v_j)^2} $, where $ d_F(v_i) $ is the degree of the vertex $ v_i $ in graph $ F $.
Chenxu Yang +3 more
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