Evaluating the use of a machine learning simulator for structure-property prediction: A case study on disordered...

Machine learning models often require large datasets and struggle to generalize beyond their training distribution. These limitations pose significant challenges in scientific and engineering contexts, where generating exhaustive datasets is often impractical and the goal is to frequently discover novel solutions outside the training domain. In this work, we explore the use of dynamical data through a graph neural network-based simulator to enable efficient system-to-property learning and out-of-distribution prediction in the context of uniaxial compression of two-dimensional disordered elastic networks. We find that the simulator can learn the underlying physical dynamics from a small number of training examples and accurately reproduce the temporal evolution of unseen networks. Notably, the simulator is able to accurately predict emergent properties such as Poisson's ratio and its dependence on strain, even though it was not explicitly trained for this task. In addition, it generalizes well across variations in system temperature, strain amplitude, and most significantly, Poisson's ratios beyond the training range. These findings suggest that using dynamical data to train machine learning models can support more information efficient and generalizable approaches for materials and molecular design, especially in data-scarce settings.