Results 21 to 30 of about 4,217,992 (292)
Linear representation of graphs: applications to molecular graphs
Match - Communications in Mathematical and in Computer Chemistry, 2022 Abstract In this article we build a linear representation starting from a multigraph; this allows us to give an algebraic view of the multi-graph we are studying. We show that two isomorphic multi-graphs give equivalent representations ; conversely two equivalent representations give isomorphic multigraphs.
Ashrafi, Ali +2 more
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Expressions for Mostar and weighted Mostar invariants in a chemical structure
Main Group Metal Chemistry, 2022 The bond-additive topological invariants are largely employed to recognize the characteristics of chemical graphs. They provide quantitative measures of peripheral shapes of molecules and attract considerable attention, both in the context of complex ...
Krishnan Sathish +2 more
doaj +1 more source
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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On molecular graphs and digraphs of annulenes and their spectra [PDF]
Journal of the Serbian Chemical Society, 2001 Amolecular graph, consisting of undirected edges, can be represented as a sum of two digraphs, consisting of oppositely oriented directed edges. In the case of annulenes, the eigenvalue spectrum of the molecular graph is equal to the sum of the ...
Gutman Ivan, Plath Peter J.
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On the Partition Dimension of Tri-Hexagonal α-Boron Nanotube
IEEE Access, 2021 The production of low-cost, small in size, and high in efficiency objects is the topic of research in almost all scientific fields, especially of engineering. In this scenario, nanotechnology becomes of great importance. To achieve these tasks, one needs
Ayesha Shabbir, Muhammad Azeem
doaj +1 more source
Interpretable Molecular Property Predictions Using Marginalized Graph Kernels [PDF]
, 2023 Marginalized graph kernels have shown competitive performance in molecular machine learning tasks but currently lack measures of interpretability, which are important to improve trust in the models, detect biases, and inform molecular optimization ...
Yan, Xiang +3 more
core +2 more sources
Graph-Based Feature Selection Approach for Molecular Activity Prediction
, 2022 In the construction of QSAR models for the prediction of molecular activity, feature selection is a common task aimed at improving the results and understanding of the problem.
Nicolás García-Pedrajas (7432832) +2 more
core +2 more sources
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
openaire +3 more sources
Joint Graph-Sequence Learning for Molecular Property Prediction
, 2022 Molecular property prediction has achieved promising improvement for accelerating drug development with machine learning models. The emergence of graph neural networks especially benefits the discriminative representation learning of molecular graph data,
Uddamvathanak, R, Zheng, X, Pan, S
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Smarandache-Zagreb Index on Three Graph Operators [PDF]
, 2010 Many researchers have studied several operators on a connected graph in which one make an attempt on subdivision of its edges. In this paper, we show how the Zagreb indices, a particular case of Smarandache-Zagreb index of a graph changes with these ...
Ranjini, P.S., Lokesha, V.
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