Results 31 to 40 of about 455,903 (307)
A Graph VAE and Graph Transformer Approach to Generating Molecular Graphs
CoRR, 2021 We propose a combination of a variational autoencoder and a transformer based model which fully utilises graph convolutional and graph pooling layers to operate directly on graphs. The transformer model implements a novel node encoding layer, replacing the position encoding typically used in transformers, to create a transformer with no position ...
Joshua Mitton +3 more
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Molecular graph generation with Graph Neural Networks
CoRR, 2020 20 pages, 4 figures (2 figures are composed of double images, for a total of 6 images)
Pietro Bongini +2 more
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Molecular cartooning with knowledge graphs
Frontiers in Bioinformatics, 2022 Molecular “cartoons,” such as pathway diagrams, provide a visual summary of biomedical research results and hypotheses. Their ubiquitous appearance within the literature indicates their universal application in mechanistic communication. A recent survey of pathway diagrams identified 64,643 pathway figures published between 1995 and 2019 with 1,112,551
Brook E. Santangelo +3 more
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Chemical applications of the Laplacian spectrum. VI On the largest Laplacian eigenvalue of alkanes [PDF]
Journal of the Serbian Chemical Society, 2002 The largest Lapacian eigenvalue µ1 of the molecular graph is a quantity important in the theory of the photoelectron spectra of saturated hydrocarbons.
Gutman Ivan +2 more
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Molecules, 2022 Entropy is a thermodynamic function in chemistry that reflects the randomness and disorder of molecules in a particular system or process based on the number of alternative configurations accessible to them.
Muhammad Usman Ghani +5 more
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Testing the quality of molecular structure descriptors. Vertex-degree-based topological indices [PDF]
Journal of the Serbian Chemical Society, 2013 The correlation ability of 20 vertex-degree-based topological indices, occurring in the chemical literature, is tested for the case of standard heats of formation and normal boiling points of octane isomers. It is found that the correlation ability of
Gutman Ivan, Tošović Jelena
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On Irregularity Measures of Some Dendrimers Structures
Mathematics, 2019 A graph is said to be a regular graph if all its vertices have the same degree, otherwise, it is irregular. Irregularity indices are usually used for quantitative characterization of the topological structure of non-regular graphs.
Wei Gao +4 more
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Eccentricity Based Topological Indices of an Oxide Network
Mathematics, 2018 Graph theory has much great advances in the field of mathematical chemistry. Chemical graph theory has become very popular among researchers because of its wide applications in mathematical chemistry.
Muhammad Imran +5 more
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Rigid Components in Molecular Graphs [PDF]
Algorithmica, 2007 We consider three-dimensional generic bar-and-joint realizations of squares of graphs. These graphs are also called molecular graphs due to their importance in the study of flexibility in molecules. The Molecular Conjecture, posed in 1984 by T.-S. Tay and W.
Bill Jackson, Tibor Jordán
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Computing Edge Metric Dimension of One-Pentagonal Carbon Nanocone
Frontiers in Physics, 2021 Minimum resolving sets (edge or vertex) have become an integral part of molecular topology and combinatorial chemistry. Resolving sets for a specific network provide crucial information required for the identification of each item contained in the ...
Sunny Kumar Sharma +2 more
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