Method for acquiring molecular representation data and method for acquiring molecular attributes

Abstract

The invention provides a method for acquiring molecular representation data based on molecular structure information, which comprises the following steps: for each atom forming a molecule, acquiring each electron orbit structure data of the outer layer of a single atom, and generating each electron orbit structure data based on wave function representation, each electron orbit structure data represented by the wave function is used as atomic structure data; in a voxel space of a single atom forming a molecule, combining electron orbit structure data represented based on a wave function to form an atomic convolution kernel based on the wave function; and in the whole voxel space of all atoms forming the molecule, convolution operation is performed on each atom forming the molecule through the wave function-based atomic convolution kernel corresponding to each atom, and after convolution operation is performed on each atom of the molecule through the corresponding wave function-based atomic convolution kernel, voxel-based visual molecular representation data is generated. The invention further provides a molecular attribute acquisition method.

Description

technical field [0001] The present disclosure relates to the technical field of quantum physics, and in particular to a method for obtaining molecular representation data and a method for obtaining molecular attributes. Background technique [0002] Visual media are media types that carry visual information. Traditional visual media include graphics, images, videos, etc. With the development of virtual reality technology, 3D models have become a common type of visual media. Regardless of the type of visual media, by using vision, the most dependent perception method of human beings, people's understanding of things is greatly improved, and a variety of popular applications have been derived from this, such as autonomous driving and digital twins Wait. [0003] At present, common visual media are mainly aimed at macroscopic things, using visual perception information for understanding and analysis. As a ubiquitous unit around people, the visualization research on molecules...

AI Technical Summary

Problems solved by technology

However, the construction of 3D models for non-crystalline small molecules often lacks an accurate representation of the microscopic world, and it is easy to fall into the dilemma of relying on a large number of computing resources in the training process.

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