CN110516701A - Method based on data mining quick predict perovskite Curie temperature - Google Patents

Method based on data mining quick predict perovskite Curie temperature Download PDF

Info

Publication number
CN110516701A
CN110516701A CN201910648969.2A CN201910648969A CN110516701A CN 110516701 A CN110516701 A CN 110516701A CN 201910648969 A CN201910648969 A CN 201910648969A CN 110516701 A CN110516701 A CN 110516701A
Authority
CN
China
Prior art keywords
sample
curie temperature
perovskite
independent variable
feature
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Pending
Application number
CN201910648969.2A
Other languages
Chinese (zh)
Inventor
田璐敏
陆文聪
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
University of Shanghai for Science and Technology
Original Assignee
University of Shanghai for Science and Technology
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by University of Shanghai for Science and Technology filed Critical University of Shanghai for Science and Technology
Publication of CN110516701A publication Critical patent/CN110516701A/en
Pending legal-status Critical Current

Links

Classifications

    • GPHYSICS
    • G06COMPUTING; CALCULATING OR COUNTING
    • G06FELECTRIC DIGITAL DATA PROCESSING
    • G06F18/00Pattern recognition
    • G06F18/20Analysing
    • G06F18/21Design or setup of recognition systems or techniques; Extraction of features in feature space; Blind source separation
    • G06F18/214Generating training patterns; Bootstrap methods, e.g. bagging or boosting
    • GPHYSICS
    • G06COMPUTING; CALCULATING OR COUNTING
    • G06FELECTRIC DIGITAL DATA PROCESSING
    • G06F18/00Pattern recognition
    • G06F18/20Analysing
    • G06F18/24Classification techniques
    • G06F18/241Classification techniques relating to the classification model, e.g. parametric or non-parametric approaches
    • G06F18/2411Classification techniques relating to the classification model, e.g. parametric or non-parametric approaches based on the proximity to a decision surface, e.g. support vector machines
    • GPHYSICS
    • G06COMPUTING; CALCULATING OR COUNTING
    • G06FELECTRIC DIGITAL DATA PROCESSING
    • G06F18/00Pattern recognition
    • G06F18/20Analysing
    • G06F18/24Classification techniques
    • G06F18/241Classification techniques relating to the classification model, e.g. parametric or non-parametric approaches
    • G06F18/2413Classification techniques relating to the classification model, e.g. parametric or non-parametric approaches based on distances to training or reference patterns
    • G06F18/24133Distances to prototypes

Landscapes

  • Engineering & Computer Science (AREA)
  • Data Mining & Analysis (AREA)
  • Theoretical Computer Science (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Artificial Intelligence (AREA)
  • Evolutionary Biology (AREA)
  • Evolutionary Computation (AREA)
  • Physics & Mathematics (AREA)
  • General Engineering & Computer Science (AREA)
  • General Physics & Mathematics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Investigating Or Analyzing Materials Using Thermal Means (AREA)

Abstract

The invention discloses a kind of methods based on data mining quick predict perovskite Curie temperature, and steps are as follows: 1) searching ABO from document and database3The Curie temperature numerical value and chemical formula of type inorganic hybridization perovskite material;2) corresponding descriptor is generated according to chemical formula;3) data set is randomly divided into training set and test set using Euclidean distance determination method;4) independent variable is screened with progressive method combination supporting vector machine leaving-one method;5) with target variable and the independent variable that has screened, and the forecasting model of perovskite material Curie temperature is established with support vector machines by training set sample;6) according to the Curie temperature of established model prediction test set sample.The method of the present invention establishes the forecasting model of efficient quick by deriving from the sample data of document and database, has the advantages that quick and convenient, inexpensive, environmentally protective, while also can avoid blindness to experiment practical operation directive function.

Description

Method based on data mining quick predict perovskite Curie temperature
Technical field
The present invention relates to a kind of perovskite electromagnetic performance test methods, test more particularly to a kind of perovskite Curie temperature Method.Applied to perovskite performance characterization and analysis and testing technology field.
Background technique
Perovskite is due to its stable crystal structure, unique physicochemical property and the hot spot for being increasingly becoming research.It can be with Applied to catalyst, the dye sensitizing agent of dye-sensitized solar cells can also be used as.Part perovskite is due to huge magnetic Resistance can be utilized to as giant magnetic material.Perovskite giant magnetic resistor material has in terms of magnetic refrigeration, magnetic storage, magnetic sensing There is good application prospect.
Curie temperature (Curie Temperature) refers to temperature when spontaneous magnetization in magnetic material drops to zero, Symbol is Tc, is the critical point that ferromagnetism or ferrimagnetism substance are transformed into paramagnet.Substance when lower than Curie-point temperature It is ferromagnet, related magnetic field is difficult to change with material at this time.When temperature is higher than curie point, which becomes paramagnet, magnetic The magnetic field of body is easy to the change with surrounding magnetic field and changes.Curie temperature is the ceiling temperature of many magnetic material work, because This research Curie temperature is to have very important significance.
Progressive method is one kind of independent variable screening compared with classical way, and principle is simple but highly effective.So-called progressive method, refers to Retain some variable at the beginning, be then gradually adding other variables, while contribution of the observation variable to model, retains contributive Variable simultaneously rejects the small variable of contribution, until model is optimal.
Support vector machines (support vector machine, abbreviation SVM) is mathematician Vladimir N.Vapnik etc. The machine learning established on the basis of Statistical Learning Theory (statistical learning theory, abbreviation SLT) is newly square Method, including supporting vector classification (support vector classification, abbreviation SVC) algorithm and support vector regression (support vector regression, abbreviation SVR) algorithm.Support vector machines can carry out small sample few in number Modeling, and obtain the preferable model of prediction ability.At present to the test of the Curie temperature of perovskite usually require by test into Row, may cause chemical contamination using chemical substance, to the perovskite Curie temperature of a large amount of different atomic parameters, structural parameters Test job amount is huge, low efficiency, and there are blindness for partial test, is not able to satisfy at this stage to the Curie of series of components perovskite The needs of the comprehensive cognition of temperature.
Summary of the invention
In order to solve prior art problem, it is an object of the present invention to overcome the deficiencies of the prior art, and to provide one kind Based on the method for data mining quick predict perovskite Curie temperature, pass through theoretical and CALCULATING PREDICTION ABO3Type inorganic hybridization calcium titanium Pit wood material Curie temperature, using Euclidean distance determination method, progressive method combination supporting vector machine leaving-one method, by data mining side Method only needs the several seconds to can be obtained by calculated result, convenient and efficient, saves manpower, environmentally protective.
In order to achieve the above objectives, the present invention adopts the following technical scheme:
A method of based on data mining quick predict perovskite Curie temperature, include the following steps:
1) ABO is searched from document and database3The Curie temperature numerical value and chemical formula of type inorganic hybridization perovskite material, As data set sample;
2) using the atomic parameter and structural parameters being collected into, corresponding atomic parameter and structure are generated according to chemical formula Parameter descriptor, and in descriptor generating process, delete processing is carried out to the sample of defect numerical value;
3) Euclidean distance determination method is utilized, the data set sample random division obtained in the step 1) is training Collection and test set;
4) using the Curie temperature being collected into the step 1) as target variable, the original of the generation in the step 2) Subparameter and structural parameters descriptor are independent variable;With progressive method combination supporting vector machine leaving-one method, training set is carried out from change Amount screening, selects the subset of the optimal independent variable of modeling;
5) independent variable screened with target variable and in the step 4), and with support vector machines, by Training set sample obtained in the step 3), establishes the forecasting model of perovskite material Curie temperature;
6) it according to the forecasting model for the perovskite Curie temperature established in the step 5), forecasts in the step 3) The Curie temperature of obtained test set sample.
As currently preferred technical solution, in the step 3), the specific steps of Euclidean distance determination method are such as Under:
3-1) using the atomic parameter of the generation in the step 2) and structural parameters descriptor as independent variable, and to become certainly The coordinate as each sample is measured, a high latitude space is created;
3-2) select the maximum sample of forbidden bandwidth;
The sample of selection 3-3) is included in modeling collection;
3-4) using the sample as the center of circle, R is the sphere that radius establishes a high latitude space, defines radius R are as follows:
Wherein c is the customized discrimination factor (Dissimilarity level), and setting c as 0.5, V is respectively to become certainly The product of most value difference is measured, N is sample number, and K is space dimensionality;
3-5) sample by sample spacing d less than radius R is included in test set, defines sample i and sample i+1 spacing d are as follows:
Wherein xi,nIt is n-th of independent variable of sample i, xi+1, n is n-th of independent variable of sample i+1;
The maximum sample of forbidden bandwidth in remaining sample set 3-6) is chosen, and repeats step 3-2) to 3-5), until all Sample be included into modeling collection and test set.
As currently preferred technical solution, in the step 4), using progressive method screen independent variable the step of such as Under:
A feature, dividing when combining it with the feature being selected into are selected in the feature being never selected into every time It is maximum from criterion J, until the number of features being selected into reaches specified dimension D;
If being selected into k feature, it is denoted as Xk, m-k feature x not being selected intoj, one by one with the feature set X that has been selected intokGroup J value is calculated after conjunction, wherein j=1,2 ..., m-k, if meeting the following formula:
J(Xk+x1)≥J(Xk+x2)≥…≥J(Xk+xn-k)
Then x1It is selected into, the feature group of next step is combined into Xk+1=Xk+xi;K=0 when beginning, the process are performed until k=D Until;In progressive method, the characteristic of selection is 8.
The present invention compared with prior art, has following obvious prominent substantive distinguishing features and remarkable advantage:
1. the method for the present invention overcomes the shortcomings that traditional " cooking method ", constantly trial and error is avoided, passes through theoretical and CALCULATING PREDICTION ABO3Type inorganic hybridization perovskite material Curie temperature;The method of the present invention carries out Curie temperature using support vector machine method Forecast, and cross validation has been carried out to result, descriptor is generated using the atomic parameter and structural parameters being collected into, will be obtained Descriptor import model, it is only necessary to the several seconds can be obtained by calculated result, convenient and efficient, and a people can be completed;
2. the method for the present invention is not related to experiment and chemical article in the whole process, chemical contamination is not generated, green is met Environmental protection concept;Preparation method of the present invention is simple, it is easy to accomplish, it is suitble to promote and apply;
3. the method for the present invention can prejudge ABO by model prediction in advance3Curie's temperature of type inorganic hybridization perovskite material Degree selects satisfactory sample and carries out experimental verification, the efficiency of experiment can be improved, plays directive function, avoid blindness
Detailed description of the invention
Fig. 1 is the Support vector regression model modeling result figure of one perovskite Curie temperature of the embodiment of the present invention.
Fig. 2 is the Support vector regression model leave one cross validation knot of two perovskite Curie temperature of the embodiment of the present invention Fruit figure.
Fig. 3 is the Support vector regression Model Independent test set result of three perovskite Curie temperature of the embodiment of the present invention Figure.
Specific embodiment
Above scheme is described further below in conjunction with specific implementation example, the preferred embodiment of the present invention is described in detail such as Under:
Embodiment one:
In the present embodiment, a method of based on data mining quick predict perovskite Curie temperature, including walk as follows It is rapid:
1) ABO is searched from document and database3The Curie temperature numerical value and chemical formula of type inorganic hybridization perovskite material, As data set sample;Part chemical formula and Curie temperature numerical value are as shown in table 1, and table 1 is part perovskite chemical formula and Curie The set of data samples of temperature value:
The set of data samples of 1. perovskite chemical formula of table and Curie temperature numerical value
Chemical formula Tc/K Chemical formula Tc/K
La0.7Sr0.3Mn0.5Cr0.5O3 226 La0.9Pb0.1MnO3 235
La0.7Sr0.3Mn0.8Cr0.2O3 286 La0.8Pb0.2MnO3 310
La0.7Sr0.3Mn0.9Cu0.1O3 350 La0.7Pb0.3MnO3 358
La0.75Sr0.25MnO3 340 La0.6Pb0.4MnO3 360
La0.7Sr0.3Mn0.6Cr0.4O3 242 La0.5Pb0.5MnO3 355
La0.7Sr0.25Ag0.05MnO3 303 La0.65Sr0.35MnO3 377
La0.7Sr0.05Ag0.25MnO3 363 La0.55Pr0.1Sr0.35MnO3 353
La0.75Ba0.1Ag0.15MnO3 315 La0.45Pr0.2Sr0.35MnO3 344
La0.7Ca0.3MnO3 250 La0.35Pr0.3Sr0.35MnO3 334
La0.7Ag0.3MnO3 270 La0.7Sr0.1Ag0.2MnO3 286.5
La0.89Sr0.11MnO3 195 La0.67Sr0.33MnO3 372.5
La0.88Sr0.12MnO3 170 La0.7Sr0.3MnO3 370
La0.875Sr0.125MnO3 188 La0.7Sr0.3Mn0.95Fe0.05O3 330
La0.865Sr0.135MnO3 214 La0.7Sr0.3Mn0.9Cr0.1O3 326
La0.855Sr0.145MnO3 230.5 La0.7Sr0.3Mn0.85Cr0.15O3 304
La0.845Sr0.155MnO3 242 La0.7Sr0.3Mn0.85Fe0.15O3 175
La0.835Sr0.165MnO3 260.5 La0.68Nd0.02Ba0.3Mn0.9Cr0.1O3 300
La0.83Sr0.17MnO3 265 La0.7Ba0.3Mn0.9Cr0.1O3 298
La0.825Sr0.175MnO3 283 La0.7Sr0.3Mn0.9Fe0.1O3 261
La0.72Sr0.28MnO3 375 La0.7Ba0.3Mn0.9Fe0.1O3 215
La0.69Sr0.31MnO3 380 La0.67Ca0.33MnO3 275
La0.64Sr0.36MnO3 372 La0.6Sr0.1Cu0.3MnO3 232
La0.52Sr0.48MnO3 330 La0.65Ca0.18Sr0.17MnO3 323
La0.50Sr0.50MnO3 310 La0.67Ba0.33Mn0.98Ti0.02O3 314
La0.48Sr0.52MnO3 290 La0.7Ca0.2Sr0.1MnO3 315
La0.45Sr0.55MnO3 260 La0.65Nd0.05Ca0.3MnO3 250
La0.4Sm0.3Sr0.3MnO3 256 La0.6Sr0.2Ba0.2MnO3 354
Ba0.95Sr0.05MnO3 353 La0.8Ba0.1Ca0.1Mn0.97Fe0.03O3 281
La0.7Sr0.3Mn0.93Fe0.07O3 296 La0.9Mg0.1MnO3 160
La0.7Sr0.3Mn0.9Al0.1O3 310 La0.8Ba0.2MnO3 295
La0.67Ca0.33Mn0.85V0.15O3 287.2 La0.67Ba0.23Ca0.1MnO3 350
La0.6Nd0.1Ca0.15Sr0.15Mn0.9Fe0.1O3 298 La0.7Ba0.3MnO3 328
La0.6Nd0.1Ca0.15Sr0.15Mn0.95Fe0.05O3 306 La0.57Dy0.1Sr0.33MnO3 358
La0.6Nd0.1Ca0.15Sr0.15MnO3 326
2) using the atomic parameter and structural parameters being collected into, corresponding atomic parameter and structure are generated according to chemical formula Parameter descriptor, and in descriptor generating process, delete processing, the complete sample number of data are carried out to the sample of defect numerical value It is 67, perovskite chemical formula and Curie temperature numerical value are as shown in step 1) table 1;Utilize the atomic parameter and structure being collected into Parameter generates descriptor, amounts to 147, part of descriptor is as shown in table 2:
2. part descriptors table of table
A_aff A_Radius A_Tm A_Tb A_work function(eV)
B_aff B_Radius B_Tm B_Tb B_work function(eV)
TF A_modulus bulk A_Density A_ionic A_quantum number
rc B_modulus bulk B_Density B_ionic B_quantum number
Za A_group number A_Hfus Mass A_atomic weight(10-3kg)
Zb B_group number B_Hfus R_a/R_b B_atomic weight(10-3kg)
3) Euclidean distance determination method is utilized, will be in 67 data set sample random divisions obtained in the step 2) Training set and test set, ratio 4:1, training set and test set sample size are respectively 54 and 13;
Specific step is as follows for Euclidean distance determination method:
3-1) using the atomic parameter of the generation in the step 2) and structural parameters descriptor as independent variable, and to become certainly The coordinate as each sample is measured, a high latitude space is created;
3-2) select the maximum sample of forbidden bandwidth;
The sample of selection 3-3) is included in modeling collection;
3-4) using the sample selected as the center of circle, R is the sphere that radius establishes a high latitude space, defines radius R are as follows:
Wherein c is the customized discrimination factor (Dissimilarity level), and setting c as 0.5, V is respectively to become certainly The product of most value difference is measured, N is sample number, and K is space dimensionality;
3-5) sample by sample spacing d less than radius R is included in test set, defines sample i and sample i+1 spacing d are as follows:
Wherein xi,nIt is n-th of independent variable of sample i, xi+1, n is n-th of independent variable of sample i+1;
The maximum sample of forbidden bandwidth in remaining sample set 3-6) is chosen, and repeats step 3-2) to 3-5), until all Sample be included into modeling collection and test set;
4) using the Curie temperature being collected into the step 1) as target variable, the original of the generation in the step 2) Subparameter and structural parameters descriptor are independent variable;It is verified with progressive method combination supporting vector machine leaving-one method, to training set Independent variable screening is carried out, selects 8 optimal independents variable, the subset of the optimal independent variable as modeling;
The step of screening independent variable using progressive method is as follows:
Progressive method is a kind of simple searching method from bottom to top, selects a spy in the feature being never selected into every time Sign, separable criterion J when combining it with the feature being selected into is maximum, until the number of features being selected into reaches specified Dimension D until;
If being selected into k feature, it is denoted as Xk, m-k feature x not being selected intoj, one by one with the feature set X that has been selected intokGroup J value is calculated after conjunction, wherein j=1,2 ..., m-k, if meeting the following formula:
J(Xk+x1)≥J(Xk+x2)≥…≥J(Xk+xn-k)
Then x1It is selected into, the feature group of next step is combined into Xk+1=Xk+xi;K=0 when beginning, the process are performed until k=D Until;In progressive method, the characteristic of selection is 8;In the method, the characteristic of selection is 8;
The Fast Prediction model that perovskite Curie temperature is established with support vector machines, the optimal variable selected are as shown in table 3:
The selected optimal descriptor table of 3. progressive method combination supporting vector machine leaving-one method of table
A_enthalpy vacancies Miedema(kJ·mole-1) A_modulus rigidity(GPa)
A_modulus Young(GPa) A_distance core electron(Schubert)(A)
B_nWS1/3Miedema(a.u.-1/3) B_enthalpy surface Miedema(kJ·mole-1)
B_enthalpy vacancies Miedema(kJ·mole-1) B_ionic
In this step, erased noise is big and the higher variable of repeatability, selects the optimal variable subset of modeling, reduces Noise data improves screening precision;
5) independent variable screened with target variable and in the step 4), and with support vector machines, by Training set sample obtained in the step 3), establishes the forecasting model of perovskite material Curie temperature, selects the optimal of modeling The subset of variable;
Perovskite Curie temperature Fast Prediction model of the present embodiment according to foundation, the Curie of Fast Prediction test set sample Temperature.Modeling result based on the Curie temperature quantitative forecast model that 54 perovskite sample combination supporting vector machines are established, such as Shown in Fig. 1.
The present embodiment carries out regression modeling to 54 perovskite sample datas using Support vector regression algorithm, establishes nothing The Support vector regression quantitative model of machine hydridization perovskite Curie temperature.Perovskite Curie temperature model prediction value and document are true The related coefficient of real value is 0.9076.The present embodiment method establishes height by the sample data from document and database Effect efficiently forecasting model, have the advantages that it is quick and convenient, inexpensive, environmentally protective, while can also be to testing practical operation Directive function is played, blindness is avoided.
Embodiment two:
The present embodiment is basically the same as the first embodiment, and is particular in that:
In the present embodiment, A is numbered in 54 samples in training set1, A2……A54.The first step is with A1, A2…… A53It establishes model 1 using the optimal independent variable subset being the same as example 1 for training set and performance model 1 forecasts A54Residence In temperature.Second step is with A1, A2……A52, A54It is established for training set using the optimal independent variable subset being the same as example 1 Model 2 and the forecast of performance model 2 A53Curie temperature.And so on, after establishing 54 models, pass through predicted value and true value The stability and reliability of error judgment Data Modeling Method.
According to the perovskite Curie temperature Fast Prediction model of foundation, the Curie temperature of Fast Prediction training set sample.Base It is handed over inside the leaving-one method for the perovskite Curie temperature quantitative forecast model that 54 perovskite sample combination supporting vector machines are established Verification result is pitched, as shown in Figure 2.
The support vector machines for the perovskite Curie temperature that the present embodiment method establishes 54 sample datas using leaving-one method Quantitative forecast model carries out leaving-one method cross-validation, and the model prediction value of perovskite Curie temperature and document are true in leaving-one method The related coefficient of real value is 0.8485.The present embodiment method establishes instruction by the sample data from document and database The forecasting model for practicing collection leave one cross validation, have the advantages that it is quick and convenient, inexpensive, environmentally protective, while can also be right The stability and reliability of Data Modeling Method make assessment.
Embodiment three:
The present embodiment is substantially the same as in the previous example, and is particular in that:
In the present embodiment, according to the perovskite Curie temperature Fast Prediction model of foundation, Fast Prediction test set sample Curie temperature.Based on 54 sample data combination supporting vector machines establish perovskite Curie temperature quantitative forecast model it is only Vertical test set forecast result, as shown in Figure 3.
The present embodiment method is using the support vector machines quantitative forecast model for the perovskite Curie temperature established to independent survey 13 samples that examination is concentrated are forecast, preferable result has been obtained.The model prediction value and document of perovskite Curie temperature are true The related coefficient of real value is 0.7938, and the present embodiment method establishes height by the sample data from document and database Effect efficiently forecasting model, have the advantages that it is quick and convenient, inexpensive, environmentally protective, while can also be to testing practical operation Directive function is played, blindness is avoided.
Combination attached drawing of the embodiment of the present invention is illustrated above, but the present invention is not limited to the above embodiments, it can be with The purpose of innovation and creation according to the present invention makes a variety of variations, under the Spirit Essence and principle of all technical solutions according to the present invention Change, modification, substitution, combination or the simplification made, should be equivalent substitute mode, as long as meeting goal of the invention of the invention, Without departing from the present invention is based on the technical principle and inventive concept of the method for data mining quick predict perovskite Curie temperature, Belong to protection scope of the present invention.

Claims (3)

1. a kind of method based on data mining quick predict perovskite Curie temperature, which comprises the steps of:
1) ABO is searched from document and database3The Curie temperature numerical value and chemical formula of type inorganic hybridization perovskite material, as Data set sample;
2) using the atomic parameter and structural parameters being collected into, corresponding atomic parameter and structural parameters are generated according to chemical formula Descriptor, and in descriptor generating process, delete processing is carried out to the sample of defect numerical value;
3) utilize Euclidean distance determination method, the data set sample random division obtained in the step 1) be training set and Test set;
4) using the Curie temperature being collected into the step 1) as target variable, the atom of the generation in the step 2) is joined Several and structural parameters descriptor is independent variable;With progressive method combination supporting vector machine leaving-one method, independent variable sieve is carried out to training set Choosing, selects the subset of the optimal independent variable of modeling;
5) independent variable screened with target variable and in the step 4), and with support vector machines, by described Training set sample obtained in step 3) establishes the forecasting model of perovskite material Curie temperature;
6) according to the forecasting model for the perovskite Curie temperature established in the step 5), forecast obtains in the step 3) Test set sample Curie temperature.
2. the method according to claim 1 based on data mining quick predict perovskite Curie temperature, it is characterised in that: In In the step 3), specific step is as follows for Euclidean distance determination method:
3-1) made using the atomic parameter of the generation in the step 2) and structural parameters descriptor as independent variable, and with independent variable For the coordinate of each sample, a high latitude space is created;
3-2) select the maximum sample of forbidden bandwidth;
The sample of selection 3-3) is included in modeling collection;
3-4) using the sample as the center of circle, R is the sphere that radius establishes a high latitude space, defines radius R are as follows:
Wherein c be the customized discrimination factor (Dissimilarity level), set c as 0.5, V be respective independent variable most The product of value difference, N are sample number, and K is space dimensionality;
3-5) sample by sample spacing d less than radius R is included in test set, defines sample i and sample i+1 spacing d are as follows:
Wherein xi,nIt is n-th of independent variable of sample i, xi+1, n is n-th of independent variable of sample i+1;
The maximum sample of forbidden bandwidth in remaining sample set 3-6) is chosen, and repeats step 3-2) to 3-5), until all samples Originally modeling collection and test set are included into.
3. the method according to claim 1 based on data mining quick predict perovskite Curie temperature, it is characterised in that: In In the step 4), using progressive method screen independent variable the step of it is as follows:
A feature is selected in the feature that is never selected into every time, separable when combining it with the feature being selected into is sentenced According to J maximum, until the number of features being selected into reaches specified dimension D;
If being selected into k feature, it is denoted as Xk, m-k feature x not being selected intoj, one by one with the feature set X that has been selected intokAfter combination J value is calculated, wherein j=1,2 ..., m-k, if meeting the following formula:
J(Xk+x1)≥J(Xk+x2)≥…≥J(Xk+xn-k)
Then x1It is selected into, the feature group of next step is combined into Xk+1=Xk+xi;K=0 when beginning, until which is performed until k=D; In progressive method, the characteristic of selection is 8.
CN201910648969.2A 2019-07-12 2019-07-18 Method based on data mining quick predict perovskite Curie temperature Pending CN110516701A (en)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
CN201910630966 2019-07-12
CN2019106309666 2019-07-12

Publications (1)

Publication Number Publication Date
CN110516701A true CN110516701A (en) 2019-11-29

Family

ID=68623455

Family Applications (1)

Application Number Title Priority Date Filing Date
CN201910648969.2A Pending CN110516701A (en) 2019-07-12 2019-07-18 Method based on data mining quick predict perovskite Curie temperature

Country Status (1)

Country Link
CN (1) CN110516701A (en)

Cited By (8)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN111329847A (en) * 2020-03-19 2020-06-26 上海大学 Method for predicting insulin secretion promoting performance by using dihydrochalcone compound and application
CN112116091A (en) * 2020-08-24 2020-12-22 上海大学 On-line forecasting method for rapidly forecasting band gap of organic-inorganic hybrid perovskite based on machine learning
CN112133383A (en) * 2020-08-21 2020-12-25 上海大学 Method for predicting perovskite specific surface area based on genetic symbol regression
CN112132185A (en) * 2020-08-26 2020-12-25 上海大学 Method for rapidly predicting band gap of double perovskite oxide based on data mining
CN112132187A (en) * 2020-08-27 2020-12-25 上海大学 Method for rapidly judging perovskite structure stability based on random forest
CN112132182A (en) * 2020-08-20 2020-12-25 上海大学 Method for rapidly predicting resistivity of ternary gold alloy based on machine learning
CN112132177A (en) * 2020-08-14 2020-12-25 上海大学 ABO rapid prediction based on machine learning3Perovskite band gap online forecasting method
CN115599761A (en) * 2021-08-05 2023-01-13 日立金属株式会社(Jp) Database, material data processing system, and method for creating database

Citations (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN106153725A (en) * 2016-08-17 2016-11-23 西安长大公路养护技术有限公司 A kind of pavement distress detection equipment and detection method thereof
CN109473147A (en) * 2018-10-08 2019-03-15 上海大学 A kind of method of quick predict macromolecule forbidden bandwidth

Patent Citations (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN106153725A (en) * 2016-08-17 2016-11-23 西安长大公路养护技术有限公司 A kind of pavement distress detection equipment and detection method thereof
CN109473147A (en) * 2018-10-08 2019-03-15 上海大学 A kind of method of quick predict macromolecule forbidden bandwidth

Non-Patent Citations (2)

* Cited by examiner, † Cited by third party
Title
亓呈明 等: "《机器学习、智能计算与高光谱遥感影像分类研究应用》", 31 May 2018 *
刘怡飞 等: "Predicting the curie temperatures of LaxM1-x-zRzMnyN1-yO3 perovskites based on support vector Regression", 《COMPUTERS AND APPLIED CHEMISTRY》 *

Cited By (13)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN111329847A (en) * 2020-03-19 2020-06-26 上海大学 Method for predicting insulin secretion promoting performance by using dihydrochalcone compound and application
CN112132177A (en) * 2020-08-14 2020-12-25 上海大学 ABO rapid prediction based on machine learning3Perovskite band gap online forecasting method
CN112132182B (en) * 2020-08-20 2024-03-22 上海大学 Method for rapidly predicting resistivity of ternary gold alloy based on machine learning
CN112132182A (en) * 2020-08-20 2020-12-25 上海大学 Method for rapidly predicting resistivity of ternary gold alloy based on machine learning
CN112133383B (en) * 2020-08-21 2023-06-13 上海大学 Method for predicting perovskite specific surface area based on genetic symbolic regression
CN112133383A (en) * 2020-08-21 2020-12-25 上海大学 Method for predicting perovskite specific surface area based on genetic symbol regression
CN112116091A (en) * 2020-08-24 2020-12-22 上海大学 On-line forecasting method for rapidly forecasting band gap of organic-inorganic hybrid perovskite based on machine learning
CN112132185A (en) * 2020-08-26 2020-12-25 上海大学 Method for rapidly predicting band gap of double perovskite oxide based on data mining
CN112132187A (en) * 2020-08-27 2020-12-25 上海大学 Method for rapidly judging perovskite structure stability based on random forest
CN115599761A (en) * 2021-08-05 2023-01-13 日立金属株式会社(Jp) Database, material data processing system, and method for creating database
US11803522B2 (en) 2021-08-05 2023-10-31 Proterial, Ltd. Database, material data processing system, and method of creating database
US11934360B2 (en) 2021-08-05 2024-03-19 Proterial, Ltd. Database, material data processing system, and method of creating database
CN115599761B (en) * 2021-08-05 2024-04-16 株式会社博迈立铖 Database, material data processing system and database manufacturing method

Similar Documents

Publication Publication Date Title
CN110516701A (en) Method based on data mining quick predict perovskite Curie temperature
US20230141886A1 (en) Method for assessing hazard on flood sensitivity based on ensemble learning
CN107194803A (en) P2P net loan borrower credit risk assessment device
CN109711474A (en) A kind of aluminium material surface defects detection algorithm based on deep learning
CN110443302A (en) Load discrimination method and its application based on Fusion Features and deep learning
Ludlow et al. The peaks formalism and the formation of cold dark matter haloes
CN110413973A (en) Computer automatically generates the method and its system of set volume
CN110533116A (en) Based on the adaptive set of Euclidean distance at unbalanced data classification method
CN105740635B (en) A kind of cloud ideal solution evaluation method of transformer electromagnetic design scheme
CN107944495A (en) A kind of household electricity load classification recognition methods based on deep layer forest algorithm
CN108647425B (en) K-means high flow or low flow time forecasting procedure based on particle group optimizing
CN109543720A (en) A kind of wafer figure defect mode recognition methods generating network based on confrontation
Cain Sample-plot technique applied to alpine vegetation in Wyoming
CN107341363A (en) A kind of Forecasting Methodology of proteantigen epitope
CN110033035A (en) A kind of AOI defect classification method and device based on intensified learning
CN109002859A (en) Sensor array feature selecting and array optimization method based on principal component analysis
CN104850868A (en) Customer segmentation method based on k-means and neural network cluster
CN106951728B (en) Tumor key gene identification method based on particle swarm optimization and scoring criterion
CN105279582B (en) Super short-period wind power prediction technique based on dynamic correlation feature
CN108564009A (en) A kind of improvement characteristic evaluation method based on mutual information
CN115130795A (en) Method and device for evaluating development potential of heat storage, storage medium and computer equipment
CN110264010B (en) Novel rural power saturation load prediction method
Guo et al. Using a hidden Markov model to analyze the flood-season rainfall pattern and its temporal variation over East China
Paul et al. An intelligent system for domestic appliance identification using deep dense 1-D convolutional neural network
CN110276478A (en) Short-term wind power forecast method based on segmentation ant group algorithm optimization SVM

Legal Events

Date Code Title Description
PB01 Publication
PB01 Publication
SE01 Entry into force of request for substantive examination
SE01 Entry into force of request for substantive examination
RJ01 Rejection of invention patent application after publication
RJ01 Rejection of invention patent application after publication

Application publication date: 20191129