A graph-neural-network method modeled on LLMs constructs accurate high-dimensional potential energy surfaces for molecular clusters up to 186 dimensions.
Molecular Potential Energy Functions; Wiley, New York, 1984
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A large language model-type architecture for high-dimensional molecular potential energy surfaces
A graph-neural-network method modeled on LLMs constructs accurate high-dimensional potential energy surfaces for molecular clusters up to 186 dimensions.