Synthesis of computer simulation and machine learning for achieving the best material properties of filled rubber

Molecular dynamics (MD) simulation is used to analyze the mechanical properties of polymerized and nanoscale filled rubber. Unfortunately, the computation time for a simulation can require several months' computing power, because the interactions of thousands of filler particles must be calculated. To alleviate this problem, we introduce a surrogate convolutional neural network model to achieve faster and more accurate predictions. The major difficulty when employing machine-learning-based surrogate models is the shortage of training data, contributing to the huge simulation costs. To derive a highly accurate surrogate model using only a small amount of training data, we increase the number of training instances by dividing the large-scale simulation results into 3D images of middle-scale filler morphologies and corresponding regional stresses. The images include fringe regions to reflect the influence of the filler constituents outside the core regions. The resultant surrogate model provides higher prediction accuracy than that trained only by images of the entire region. Afterwards, we extract the fillers that dominate the mechanical properties using the surrogate model and we confirm their validity using MD.