the fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. in this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. so ,  a novel method for computing the new descriptors to construct a quantitative rela...

Molecular structures and Drug-Drug Interactions (DDI) are recognized as important knowledge to guide medication recommendation (MR) tasks, medical concept embedding has been applied boost their performance. Though promising performance achieved by leveraging Graph Neural Network (GNN) models encode the molecular of medications or/and DDI, we observe that existing still defective: 1) differentia...

Recent methods for generating novel molecules use graph representations of and employ various forms convolutional neural networks inference. However, training requires solving an expensive isomorphism problem, which previous approaches do not address or solve only approximately. In this work, we propose ALMGIG, a likelihood-free adversarial learning framework inference de novo molecule generati...

Relative centricity RC values of vertices/atoms are calculated within the Distance Detour and Cluj-Distance criteria on their corresponding Shell transforms. The vertex RC distribution in a molecular graph gives atom equivalence classes, useful in interpretation of NMR spectra. Timed by vertex valences, RC provides a new index, called Centric Connectivity CC, which can be useful in the topologi...

Let G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G. In this paper, a new algorithm for computing the detour index of molecular graphs is presented. We apply our algorithm on copper and silver nanoclusters ...

Topological indices (molecular descriptors) are numerical values of a chemical structure and represented by graph. Molecular descriptors used in QSPR/QSAR modeling to determine structure’s physical, biological, properties. The cycle graphs symmetric for any number vertices. In this paper, recently defined neighborhood degree sum-based molecular polynomials studied. NM-polynomials some cycle-rel...