The invention discloses a method, a
system and a device for screening a conductive
network structure of a
polymer composite, and relates to the technical field of
conductive polymer nano composites.The method comprises the steps that
molecular dynamics simulation trajectory data of a
polymer composite
system of carbon nano tubes with different concentrations is obtained, particle nodes are sequentially coded, and the particle nodes are obtained; carrying out one-hot coding according to particle types and molecule IDs to which the particles belong, generating a node attribute matrix, and meanwhile, generating an adjacent matrix according to a bonding relationship among the particles so as to construct a corresponding graph structure
data set; inputting the graph structure
data set into a prediction model based on a graph
attention network, and training by adopting an
incremental learning method; according to the trained prediction model, the optimal
polymer composite conductive
network structure is screened out, and the method can capture complex multilevel structure information and better predict the polymer properties affected by the complex multilevel structure information.