Three-dimensional molecular structure generation method and model

Abstract

The invention discloses a three-dimensional molecular structure generation method and model, and relates to the technical field of computational chemistry and machine learning intersection, and the three-dimensional molecular structure generation method comprises the steps: generating an initial three-dimensional conformation based on molecular topology information through employing a preset distance geometry algorithm and combining with preset molecular force field optimization; according to the initial three-dimensional conformation and the molecular topology information, constructing three paths of SE (3) isovariant geometric diagrams, and generating isovariant node representations of all the diagrams based on all the SE (3) isovariant geometric diagrams; fusing the isovariant node representations of the SE (3) isovariant geometric diagrams to obtain molecular embedding; predicting an atomic coordinate offset according to molecular embedding and a preset DFT true value coordinate; and generating a target three-dimensional molecular structure according to the initial three-dimensional conformation and the atomic coordinate offset. According to the method, high-precision, high-efficiency and high-robustness three-dimensional conformation prediction can be realized under limited computing resources and data scales.

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