Graph neural networks (GNNs) are emerging in chemical engineering for the end-to-end learning of physicochemical properties based on molecular graphs. A key element GNNs is pooling function which combines atom feature vectors into fingerprints. Most previous works use a standard to predict variety properties. However, unsuitable functions can lead unphysical that poorly generalize. We compare a...

Background: A common task in molecular network analysis is the detection of community structures or modules. Such modules are frequently associated with shared biological functions and often disrupted disease. Detection structure entails clustering nodes graph, many algorithms apply a algorithm on an input node embedding. Graph representation learning offers powerful...

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...

The Merrifield-Simmons index of a graph is defined as the total number of the independent sets of the graph and the Hosoya index of a graph is defined as the total number of the matchings of the graph. In this paper, we give formula for Merrifield-Simmons and Hosoya indices of some classes of cartesian product of two graphs K{_2}×H, where H is a path graph P{_n}, cyclic graph C{_n}, or star gra...

Abstract Graph neural networks have achieved impressive results in predicting molecular properties, but they do not directly account for local and hidden structures the graph such as functional groups geometry. At each propagation step, aggregate only over first order neighbours can learn about important information contained subsequent well relationships between those higher connections—over m...

Let G be a (molecular) graph with vertex set V 1⁄4 fv1;v2; . . . ;vng. Let dðv iÞ be the degree of the vertex v i 2 V . If the vertices v i1 ;v i2 ; . . . ;v ihþ1 form a path of length h;h P 1, in the graph G, then the hth order Randić index Rh of G is defined as the sum of the terms 1= ffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffif...