Generative AI model trained by molecular dynamics for rapid mechanical design of architected graphene

Abstract

Generative artificial intelligence (AI) is shown to be a useful tool to automatically learn from existing information and generate new information based on their connections, but its usage for quantitative mechanical research is less understood. Here, we focus on the structure-mechanics relationship of architected graphene as graphene with void defects of specific patterns. We use Molecular Dynamics (MD) to simulate uniaxial tension on architected graphene, extract the von Mises stress field in mechanical loading, and use the results to train a fine-tuned generative AI model through a Low-Rank Adaptation method. This model enables the freely designed architected graphene structures and predicts its associated stress field in uniaxial tension loading through simple descriptive language. We demonstrate that the fine-tuned model can be established with a few training images and can quantitatively predict the stress field for graphene with various defect geometries and distributions not included in the training set. We validate the accuracy of the stress field with MD simulations. Moreover, we illustrate that our generative AI model can predict the stress field from a schematic drawing of the architected graphene through image-to-image generation. These features underscore the promising future for employing advanced generative AI models in end-to-end advanced nanomaterial design and characterization, enabling the creation of functional, structural materials without using complex numerical modeling and data processing.