Molecular structure and chemical reaction energy function building method based on neural network

Abstract

The invention belongs to the technical field of quantum chemistry, and particularly relates to a molecular structure and chemical reaction energy function building method based on a neural network. The method comprises the steps of performing sampling on each degree of freedom of a molecular or chemical reaction; searching for a low-energy conformation structure through quantitative calculation; performing energy calculation on the structure, and preparing a training set and a test set; selecting a proper coordinate representation structure; according to different coordinates, constructing different features to describe the structure; selecting a proper neural network; selecting a proper method to train the neural network; after the training is completed, performing error statistics on thetest set, and when an error is smaller than 1.0 kcal / mol, ending the training; and if the error is greater than 1.0 kcal / mol, following a re-searching model. The precision of obtained conformation energy, reaction energy and the like is higher; the method can be widely applied to the quantum dynamics and molecular dynamics processes; and not only a single molecule conformation but also the chemical reaction including intramolecular or intermolecular bond breaking and generating can be simulated.

Description

technical field [0001] The invention belongs to the technical field of quantum chemistry, and in particular relates to a neural network-based molecular structure and chemical reaction energy function construction method, which constructs a potential energy surface through a backpropagation neural network. Background technique [0002] The molecular structure plays a decisive role in chemistry (such as organic chemical reactions, conformational polymorphisms) and biology (such as the active conformation of drug molecules, enzyme-catalyzed reactions). The structure of organic molecules is not static, and has various conformational degrees of freedom including rotation, stretching, bending and other motions. The distance between molecules, relative orientation, formation and breaking of bonds, etc. exist in the molecular reaction process. Each structure will correspond to a different energy. The conformational changes and chemical reactions of molecules are very sensitive to ...

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Problems solved by technology

The function form of the reaction force field is very complicated, and many function items have specific physical meanings, which is not conducive to further development and improvement

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