A large language model-type architecture for high-dimensional molecular potential energy surfaces

ArXi:2412.03831v2 Announce Type: cross Computing high-dimensional potential energy surfaces for molecular systems and materials is considered to be a great challenge in computational chemistry with potential impact in a range of areas including the fundamental prediction of reaction rates. In this paper, we design and discuss an algorithm that has similarities to large language models in generative AI and natural language processing. Specifically, we represent a molecular system as a graph which contains a set of nodes, edges, faces, etc.