Results 11 to 20 of about 481,445 (263)
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
openaire +1 more source
Molecules, 2022 The treatment of complex diseases by using multiple drugs has become popular. However, drug-drug interactions (DDI) may give rise to the risk of unanticipated adverse effects and even unknown toxicity.
Yue-Hua Feng, Shao-Wu Zhang
doaj +1 more source
An estimation of HOMO–LUMO gap for a class of molecular graphs
Main Group Metal Chemistry, 2022 For any simple connected graph G of order n, having eigen spectrum μ 1 ≥ μ 2 ≥ ⋯ ≥ μ n with middle eigenvalues μ H and μ L, where H = ⌊(n + 1)/2⌋ and L = ⌈(n + 1)/2⌉, the HOMO ...
Hameed Saira +3 more
doaj +1 more source
On the rigidity of molecular graphs [PDF]
Combinatorica, 2008 A graph is called rigid if a generic bar-and-joint framework corresponding to it is rigid in the usual (kinematic) sense. The authors study the rigidity of squares of graphs, which are also called molecular graphs because they are used to study the flexibility of molecules. The Molecular Conjecture, posed in 1984 by \textit{T. S.
Jackson, Bill, Jordán, Tibor
openaire +4 more sources
Системный анализ и прикладная информатика, 2023 The user's interface «Nomenclature Generator» for extraction of the chemical structure information from the systematic name of organic compound represented according to IUPAC nomenclature is developed at the All-Russian Institute for Scientific and ...
L. A. Grigoryan
doaj +1 more source
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
openaire +4 more sources
Relating Estrada index with spectral radius [PDF]
Journal of the Serbian Chemical Society, 2007 The Estrada index EE is a recently proposed molecular structure-descriptor, used in the modeling of certain features of the 3D structure of organic molecules, in particular of the degree of folding of proteins and other long-chain biopolymers.
IVAN GUTMAN +4 more
doaj +3 more sources
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. We discuss software that is available through the Bioconductor project and present a simple example application to the
Wolfgang Huber +4 more
openaire +4 more sources
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
openaire +4 more sources
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
openaire +3 more sources