Coupling reaction yield intelligent prediction method based on attention convolutional neural network

Abstract

The invention discloses a coupling reaction yield intelligent prediction method based on an attention convolutional neural network. The method comprises the steps of data acquisition, model construction and yield intelligent prediction. The method comprises the following specific implementation steps: 1) calculating and extracting feature descriptors of compounds by utilizing chemical related software, and performing subsequent processing by taking the feature descriptors as original data of a training set and a test set; 2) importing the feature descriptor data into a convolutional neural network, and fusing an attention mechanism into a convolutional neural network model; 3) training the acquired data by using a built attention convolutional neural network model, and storing the model when the value of a loss function MSE of the model is minimum; 4) enabling a user to adjust model parameters by himself/herself to achieve the optimal prediction effect; and (5) loading the trained model, and carrying out intelligent prediction on test data. According to the coupling reaction yield intelligent prediction method, a chemical owner can be assisted to rapidly predict the coupling reaction yield, and the chemical synthesis process is greatly accelerated.

Description

technical field [0001] The invention belongs to the field of organic chemical synthesis based on deep learning, in particular to an intelligent prediction method for coupling reaction yield based on attentional convolutional neural network. Background technique [0002] Coupling reaction (Coupled Reaction) is a process in which two organic chemical units (Molecules) undergo a chemical reaction to obtain an organic molecule. Coupling reactions have many ways and are widely used in organic synthesis. The coupling reaction in the narrow sense is a C-C bond formation reaction involving an organometallic catalyst. According to different types, it can be divided into cross-coupling and self-coupling reactions. Cross-coupling refers to the connection of two different fragments into one molecule. Coupling means that two identical fragments form one molecule. [0003] The reaction mechanism of the coupling reaction usually starts with the oxidative addition of an organohalogenated ...

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Problems solved by technology

Especially in the field of chemistry, the experimental reaction process is time-consuming, labor-intensive, and cost

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