Predicting micro/nanoscale colloidal interactions through local neighborhood graph neural networks

Abstract

Understanding interparticle interactions has been one of the most important topics of research in the field of micro/nanoscale materials. Many significant characteristics of such materials directly stem from the way their building blocks interact with each other. In this work, we investigate the efficacy of a specific category of Machine Learning (ML) methods known as interaction networks in predicting interparticle interactions within colloidal systems. We introduce and study Local Neighborhood Graph Neural Networks (LN-GNNs), defined according to the local environment of colloidal particles derived from particle trajectory data. The LN-GNN framework is trained for unique categories of particle neighborhood environments in order to predict interparticle interactions. We compare the performance of the LN-GNN to a baseline interaction network with a simpler architecture and to an Instance-Based ML algorithm, which is computationally more expensive. We find that the prediction performance of LN-GNN measured as an average normalized mean absolute error outperforms the baseline interaction network by a factor of 2–10 for different local neighborhood configurations. Furthermore, LN-GNN’s performance turns out to be very comparable to the instance-based ML framework while being an order of magnitude less expensive in terms of the required computation time. The results of this work can provide the foundations for establishing accurate models of colloidal particle interactions that are derived from real particle trajectory data.