We propose a MOTIF-driven contrastive framework to pretrain graph neural network in self-supervised manner so that it can automatically mine motifs from large datasets. Our achieves state-of-the-art results on various graph-level downstream tasks with few labels, like molecular property prediction.

The topological indices, defined as the sum of contributions of all pairs of vertices (among which are the Wiener, Harary, hyper–Wiener indices, degree distance, and many others), are expressed in terms of contributions of edges and pairs of edges.

The eigenvalues of a graph is the root of its characteristic polynomial. A fullerene F is a 3- connected graphs with entirely 12 pentagonal faces and n/2 -10 hexagonal faces, where n is the number of vertices of F. In this paper we investigate the eigenvalues of a class of fullerene graphs.

Graphs are used to model chemical compounds and drugs. In the graphs, each vertex represents an atom of molecule and edges between the corresponding vertices are used to represent covalent bounds between atoms. We call such a graph, which is derived from a chemical compound, a molecular graph. Evidence shows that the vertex-weighted Wiener number, which is defined over this molecular graph, is ...

This report briefly describes the development and applications of net-sign graph theory. The current work enunciates the graph (molecule) signature of nonalternant non-benzenoid hydrocarbons with odd member of rings (non-bipartite molecular graphs) based on chemical signed graph theory. Experimental evidences and Hückel spectrum reveal that structure possessing nonbonding molecular orbital (NBM...

‎let $d_{n,m}=big[frac{2n+1-sqrt{17+8(m-n)}}{2}big]$ and‎ ‎$e_{n,m}$ be the graph obtained from a path‎ ‎$p_{d_{n,m}+1}=v_0v_1 cdots v_{d_{n,m}}$ by joining each vertex of‎ ‎$k_{n-d_{n,m}-1}$ to $v_{d_{n,m}}$ and $v_{d_{n,m}-1}$‎, ‎and by‎ ‎joining $m-n+1-{n-d_{n,m}choose 2}$ vertices of $k_{n-d_{n,m}-1}$‎ ‎to $v_{d_{n,m}-2}$‎. ‎zhang‎, ‎liu and zhou [on the maximal eccentric‎ ‎connectivity ind...

the order graph of a group $g$, denoted by $gamma^*(g)$, is a graph whose vertices are subgroups of $g$ and two distinct vertices $h$ and $k$ are adjacent if and only if $|h|big{|}|k|$ or $|k|big{|}|h|$. in this paper, we study the connectivity and diameter of this  graph. also we give a relation between the order graph and prime  graph of a group.