Results 11 to 20 of about 631,800 (281)
Constructing NSSD molecular graphs [PDF]
Croatica Chemica Acta, 2016 A graph is said to be non-singular if it has no eigenvalue equal to zero; otherwise it is singular. Molecular graphs that are non-singular and also have the property that all subgraphs of them obtained by deleting a single vertex are themselves singular,
Farrugia, Alexander +3 more
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Graphs in molecular biology [PDF]
BMC Bioinformatics, 2007 Graph theoretical concepts are useful for the description and analysis of interactions and relationships in biological systems. We give a brief introduction into some of the concepts and their areas of application in molecular biology.
Falcon Seth +4 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.
Brook E. Santangelo +3 more
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Angewandte Chemie International Edition, 2017 AbstractWe present a self‐assembled template that consists of tetraphenylmethane derivatives and adopts a periodic lateral arrangement on a Au(111) surface with acetyl groups sticking out of the molecular film. By using the tip of a scanning tunneling microscope, these acetyl groups can be removed in a spatially controlled way without significantly ...
Marcin Lindner +5 more
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Graph-Based Molecular Pareto Optimisation [PDF]
Chemical Science, 2022 Computer-assisted design of small molecules has experienced a resurgence in academic and indus- trial interest due to the widespread use of data-driven techniques such as deep generative models. While the ability to generate molecules that fulfill required chemical properties is encouraging, the use of deep learning models requires significant, if not ...
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Graph Networks for Molecular Design [PDF]
Machine Learning: Science and Technology, 2020 Deep learning methods applied to chemistry can be used to accelerate the discovery of new molecules. This work introduces GraphINVENT, a platform developed for graph-based molecular design using graph neural networks (GNNs). GraphINVENT uses a tiered deep neural network architecture to probabilistically generate new molecules a single bond at a time ...
Rocío Mercado +6 more
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Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation [PDF]
Journal of Chemical Information and Modeling, 2021 Here we explore the impact of different graph traversal algorithms on molecular graph generation. We do this by training a graph-based deep molecular generative model to build structures using a node order determined via either a breadth- or depth-first search algorithm.
Rocío Mercado +2 more
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Compressed graph representation for scalable molecular graph generation [PDF]
Journal of Cheminformatics, 2020 AbstractRecently, 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 of deep learning-based molecular graph generation to large molecules with many heavy atoms.
Youngchun Kwon +4 more
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Forgotten Index of Generalized Operations on Graphs
Journal of Chemistry, 2021 In theoretical chemistry, several distance-based, degree-based, and counting polynomial-related topological indices (TIs) are used to investigate the different chemical and structural properties of the molecular graphs. Furtula and Gutman redefined the F-
Muhammad Javaid +3 more
doaj +1 more source
More on Comparison Between First Geometric-Arithmetic Index and Atom-Bond Connectivity Index [PDF]
, 2015 The first geometric-arithmetic (GA) index and atom-bond connectivity (ABC) index are molecular structure descriptors which play a significant role in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship ...
Akbar Ali +3 more
core +2 more sources