Molecule attribute prediction method based on artificial neural network

A technology of artificial neural network and prediction method, applied in biological neural network model, chemical property prediction, molecular design, etc., can solve problems such as inability to use data, and achieve high precision and high efficiency.

Active Publication Date: 2019-03-12
UNIV OF SCI & TECH OF CHINA
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  • Molecule attribute prediction method based on artificial neural network
  • Molecule attribute prediction method based on artificial neural network
  • Molecule attribute prediction method based on artificial neural network

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Embodiment 1

[0082] Take the U of the following three molecules 0 Forecasting as an example, they all come from the commonly used QM9 data set in the world, and the unit is eV. We use the QM9 data set as the training set, the training method is as above, and then use the model obtained after training to predict the following molecules. The standard to measure the error is the absolute error, which is the absolute value of the difference between the predicted value and the actual value.

[0083] (1)CH 4 The true value of is -17.1717476eV, the predicted value is -17.1681695eV, and the error is 0.0035781eV. (2) NH 3 The true value of is -12.0055513eV, the predicted value is -12.0187658eV, and the error is 0.0132145eV.

[0084] (3) The actual value of HOH is -9.2401279eV, the predicted value is -9.2371538eV, and the error is 0.0029741eV.

[0085] And the average error of each attribute prediction of this method on the entire QM9 data set is given in the table below.

[0086]

[0087] ...

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Abstract

The invention provides a molecule attribute prediction method based on an artificial neural network. The molecule attribute prediction method based on the artificial neural network comprises the following steps: S1) preprocessing of molecule data: acquiring atomic space representation and atomic composition representation through a method for data structure representation of graphs; S2) model establishment: acquiring representation of different stages of molecules from the atomic space representation and the atomic composition representation through a multilayered convolutional neural network,and combining the representations of the different stages of the molecules to obtain a model; and S3) predicting the molecule attribute according to the model. Compared with the prior art, the molecule attribute prediction method based on the artificial neural network has the advantages that the multistage convolutional neural network is used, the relation between the molecule attribute and spacecomposition can be learnt from information of known data and the multistage structure of the molecules, and is used for predicting the related attributes of unknown molecules, and therefore, the speed and the precision are good.

Description

technical field [0001] The invention belongs to the technical field of materials science, and in particular relates to a method for predicting molecular properties based on an artificial neural network. Background technique [0002] From drug development to material development, molecular discovery is inseparable. In order to find molecules with specific properties to meet the needs of applications, the general method is to traverse an unknown set of possible molecules (called chemical space), during the traversal process, researchers use various methods to predict molecular properties properties, and if a molecule is found to meet the requirements, it is recorded for further study. For example, predictions of the energy properties of molecules can help researchers find stable molecules. [0003] However, the chemical space is often very large, and a widely used chemical space has more than 160 billion molecules. Therefore, a rapid method for determining molecular propert...

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Application Information

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IPC IPC(8): G16C20/30G16C20/40G16C20/50G06N3/04
CPCG06N3/045
Inventor 刘淇陈恩红陆承镪王超黄振亚
Owner UNIV OF SCI & TECH OF CHINA
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