Results 1 to 10 of about 481,445 (263)

1. Basics of graphs and molecular graphs

2013
openaire   +1 more source

Integrating Multimodal Management and Molecular Profiling in a Patient With BRAF V600E–Positive Melanoma and Brain Metastases

Ca-A Cancer Journal for Clinicians
Ryan J Sullivan, Gavin P Dunn, Melin J Khandekar   +2 more
exaly  

Composite Graph Neural Networks for Molecular Property Prediction

International Journal of Molecular Sciences
Pietro Bongini, Marco Maggini, Monica Bianchini   +2 more
exaly  

Graph Theoretical Applications of Molecular Graphs

2017
Yurttaş, Aysun, Cangül, İsmail Naci, Çevik, Ahmet Sinan, Togan, Muge   +3 more
openaire   +1 more source

Molecular Interaction Graphs

2011
openaire   +1 more source

Molecular Graph Eigenvectors for Molecular Coordinates.

Patrick W. Fowler, Tomaz Pisanski, John Shawe-Taylor   +2 more
openaire   +1 more source

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, Dongseon Lee, Youn-Suk Choi, Kyoham Shin, Seokho Kang 0001   +4 more
openaire   +4 more sources

Group graph: a molecular graph representation with enhanced performance, efficiency and interpretability [PDF]

Journal of Cheminformatics
The 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, Yang He, Ming-Yang Cui, Xiao-Min Zhang, Qingye Zhang, Hong-Yu Zhang   +5 more
doaj   +2 more sources

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, Gineityte Viktorija, Lepović Mirko, Petrović Miroslav   +3 more
doaj   +3 more sources

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
doaj   +1 more source