Density prediction method based on molecular dynamics and ridge regression algorithm
A technology of molecular dynamics and ridge regression, applied in design optimization/simulation, instrumentation, electrical digital data processing, etc., can solve the problems of no specific proposal and insufficient accuracy, and achieve high accuracy, accurate glass density value, The effect of simple method
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Embodiment 1
[0063] This embodiment provides a density prediction method based on molecular dynamics and ridge regression algorithm, see figure 1 , the method includes:
[0064] Step 1, collect density data of glass materials with different components, and construct a density database, which includes one-to-one mapped glass components and their corresponding densities;
[0065] Step 2, construct the descriptor containing "material gene" of oxide glass material density based on molecular dynamics, see figure 2 ;
[0066] 2-1 Construct atomic structure models of oxide crystals with different symmetries as unit cells for molecular dynamics calculations;
[0067] 2-2 For each unit cell structure constructed in step 2-1, perform molecular dynamics calculations to obtain the optimized unit cell energy E crystal ;
[0068] 2-3 Aiming at the structure of crystals with various symmetries optimized by molecular dynamics calculations; then obtain their performance parameter sets through further ...
Embodiment 2
[0081] The present embodiment provides a density prediction method based on molecular dynamics and ridge regression algorithm, the method comprising:
[0082] Step 1, collect density data of glass materials with different components, and construct a density database, which includes one-to-one mapped glass components and their corresponding densities;
[0083] For the collected density data, in practical applications, it also includes preprocessing, and the preprocessing includes:
[0084] For any pair of glass components, judge whether the following two conditions are true at the same time:
[0085] Condition 1: In the glass composition, the molar ratio difference of each oxide component is less than or equal to the first preset threshold, and the unit is percentage;
[0086] Condition 2: the difference between the densities of the two glasses is greater than a second preset threshold, and the unit is a percentage;
[0087] If it is established at the same time, the correspo...
Embodiment 3
[0172] This embodiment provides a density prediction system based on molecular dynamics and ridge regression algorithm, said system comprising:
[0173] The density database building module is used to collect density data of glass materials with different components and construct a density database, which includes one-to-one mapped glass components and their corresponding densities;
[0174] Descriptor building blocks for constructing descriptors containing "material genes" for oxide glass material densities based on molecular dynamics;
[0175] The training data building block is used to construct a training set, a verification set and a test set based on the density database obtained by building the density database building block and the descriptor constructed by the descriptor building block;
[0176] The model builds a training module, which is used to build a density prediction model based on the ridge regression model tree, and trains the built density prediction model ...
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