Molecular dynamics is a powerful simulation tool to explore material properties. Most realistic systems are too large be simulated using first-principles molecular dynamics. Classical has lower computational cost but requires accurate force fields achieve chemical accuracy. In this work, we develop symmetry-adapted graph neural network framework called the (MDGNN) construct automatically for si...

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Abstract Academia and industry share a complex, multifaceted, symbiotic relationship. Analyzing the knowledge flow between them, understanding which directions have biggest potential, discovering best strategies to harmonize their efforts is critical task for several stakeholders. Research publications patents are an ideal medium analyze this space, but current data sets of scholarly cannot be ...

Molecular dynamics simulation method is widely used to calculate and understand a wide range of properties of materials. A lot of research efforts have been focused on simulation techniques but relatively fewer works are done on methods for analyzing the simulation results. Large-scale simulations usually generate massive amounts of data, which make manual analysis infeasible, particularly when...

This paper concentrates on breaching the gap between the Smoluchowski coagulation equations for Marcus-Lushnikov processes and the theory of random graphs. It is known that in many cases the cluster dynamics of a random graph process can be replicated with the corresponding coalescent process. The cluster dynamics of a coalescent process (without merger history) is reflected in a auxiliary proc...

the annihilating-ideal graph of a commutative ring $r$ is denoted by $ag(r)$, whose vertices are all nonzero ideals of $r$ with nonzero annihilators and two distinct vertices $i$ and $j$ are adjacent if and only if $ij=0$. in this article, we completely characterize rings $r$ when $gr(ag(r))neq 3$.

a connected graph g is said to be neighbourly irregular graph if no two adjacent vertices of g have same degree. in this paper we obtain neighbourly irregular derived graphs such as semitotal-point graph, k^{tℎ} semitotal-point graph, semitotal-line graph, paraline graph, quasi-total graph and quasivertex-total graph and also neighbourly irregular of some graph products.

it is necessary to generate the automorphism group of a chemical graph in computer-aidedstructure elucidation. an euclidean graph associated with a molecule is defined by a weightedgraph with adjacency matrix m = [dij], where for i≠j, dij is the euclidean distance between thenuclei i and j. in this matrix dii can be taken as zero if all the nuclei are equivalent. otherwise,one may introduce dif...