Molecular screening method and device, medium and product

Abstract

The invention discloses a molecular screening method and device, a medium and a product. The method comprises the following steps: acquiring multiple terminal groups and multiple intermediate molecular fragments; generating a plurality of molecules based on the plurality of terminal groups and the plurality of intermediate molecule fragments, and describing each molecule by adopting a molecular structure file; according to each molecular structure file, obtaining parameter values of a plurality of performance parameters of each molecule; and screening out a target molecule from the plurality of molecules based on the parameter values of the plurality of performance parameters of each molecule. Through the mode, the multiple generated molecules can be quickly screened, the target molecules meeting the requirements are obtained, the human participation degree in the whole process is low, the cost can be reduced, and the molecular screening efficiency is improved.

Description

Technical Field

[0001] The present application relates to the field of molecular technology, and in particular to a molecular screening method, device, medium and product. Background Art

[0002] At present, due to different molecular structures, the performance of molecules is also different. In order to obtain molecules with performance that meets the requirements, it is necessary to first rely on expert knowledge and experience to design the molecules, and conduct a large number of experiments to verify the performance efficiency and reliability of the molecules. Finally, the molecules can be used to make materials to meet actual product needs.

[0003] Among the above methods, the method of screening a large number of molecules through experiments to obtain the desired molecules is inefficient. Summary of the Invention

[0004] The present application provides a molecular screening method, device, medium and product for improving the efficiency of screening target molecules from a large number of molecules.

[0005] In a first aspect, the present application provides a molecular screening method, comprising:

[0006] Obtain multiple end groups and multiple intermediate molecular fragments;

[0007] Based on the multiple end groups and the multiple intermediate molecular fragments, a plurality of molecules are generated, each of the molecules being described by a molecular structure file;

[0008] Obtaining parameter values ​​of a plurality of performance parameters of each molecule according to each of the molecular structure files;

[0009] Target molecules are screened out from the plurality of molecules based on the parameter values ​​of the plurality of performance parameters of each of the molecules.

[0010] In this embodiment, multiple molecules are generated in batches based on multiple end groups and multiple intermediate molecular fragments. Based on the molecular structure file of each molecule, parameter values ​​for multiple performance parameters of each molecule are obtained. Based on the parameter values ​​for the multiple performance parameters of each molecule, a target molecule is screened from the multiple molecules. This method allows for rapid screening of the multiple generated molecules to obtain target molecules that meet the requirements. The entire process requires minimal human involvement, which not only reduces costs but also improves molecular screening efficiency.

[0011] In one embodiment of the present application, each of the molecular structure files includes atomic coordinates of the described molecule;

[0012] The step of obtaining parameter values ​​of a plurality of performance parameters of each molecule according to each molecular structure file includes:

[0013] According to atomic coordinates included in each of the molecular structure files, parameter values of a plurality of performance parameters of each of the molecules are obtained.

[0014] In this embodiment, by calculating the parameter values of the plurality of performance parameters of the molecules, subsequent screening of the molecules using the parameter values of the plurality of performance parameters is facilitated, the entire process does not need to perform a large number of experiments to verify the performance of the molecules, the degree of human participation is low, and the screening efficiency of the molecules can be improved.

[0015] In an embodiment of the present application, the parameter values of the plurality of performance parameters of each of the molecules are obtained according to the atomic coordinates included in each of the molecular structure files, and include:

[0016] A plurality of calculation files of each of the molecules are obtained, each of the calculation files is used to calculate a parameter value of one performance parameter of a molecule, and each of the calculation files includes atomic coordinates of the corresponding molecule;

[0017] A plurality of script files of each of the molecules are obtained based on the plurality of calculation files of each of the molecules respectively;

[0018] The plurality of script files of each of the molecules are batch processed to obtain calculation results of the plurality of script files of each of the molecules;

[0019] According to the calculation results of the plurality of script files of each of the molecules, the parameter values of the plurality of performance parameters of each of the molecules are obtained.

[0020] In this embodiment, the plurality of script files of each of the molecules are batch processed to obtain the calculation results of the plurality of script files of each of the molecules, and the parameter values of the plurality of performance parameters of each of the molecules are obtained according to the calculation results of the plurality of script files of each of the molecules. The parameter values of the plurality of performance parameters of the molecules can be batch processed, high-throughput and high-efficiency calculation is realized, and thus the screening efficiency of the molecules is improved.

[0021] In an embodiment of the present application, the plurality of performance parameters include hydrophobicity, and the plurality of script files include a first script file corresponding to the hydrophobicity.

[0022] According to the calculation results of the plurality of script files of each of the molecules, the parameter values of the plurality of performance parameters of each of the molecules are obtained, and include:

[0023] From the calculation results corresponding to the first script file of each of the molecules, the free energy of each of the molecules in n-octanol and the free energy of each of the molecules in water are obtained;

[0024] According to the free energy of each of the molecules in n-octanol and the free energy of each of the molecules in water, the value of the hydrophobicity of each of the molecules is calculated.

[0025] In the embodiment, the value of the hydrophobicity of the molecule calculated based on the calculation result of the first script file corresponding to the molecule can be used for subsequent screening of the molecule based on the value of the hydrophobicity of the molecule, thereby improving the screening efficiency.

[0026] In an embodiment of the present application, the plurality of performance parameters include a hole reorganization energy, and the plurality of script files include a second script file corresponding to the hole reorganization energy.

[0027] According to the calculation result of each of the plurality of script files of each of the molecules, a parameter value of each of the plurality of performance parameters of each of the molecules is obtained, including:

[0028] The energy obtained after optimization of the neutral molecular structure, the cation energy under the neutral molecular geometry, the energy of the neutral molecule under the cation geometry, and the energy obtained after optimization of the cation structure corresponding to each of the molecules are obtained from the calculation result of the second script file corresponding to each of the molecules.

[0029] According to the energy obtained after optimization of the neutral molecular structure, the cation energy under the neutral molecular geometry, the energy of the neutral molecule under the cation geometry, and the energy obtained after optimization of the cation structure corresponding to each of the molecules, a value of the hole reorganization energy of each of the molecules is calculated.

[0030] In the embodiment, the value of the hole reorganization energy of the molecule calculated based on the calculation result of the second script file corresponding to the molecule can be used for subsequent screening of the molecule based on the value of the hole reorganization energy of the molecule, thereby improving the screening efficiency.

[0031] In an embodiment of the present application, based on the parameter value of each of the plurality of performance parameters of each of the molecules, a target molecule is screened from the plurality of molecules, including:

[0032] For any of the molecules, if the parameter value of each of the performance parameters of the molecule is within the threshold value range corresponding to each of the performance parameters, the molecule is taken as the target molecule.

[0033] In the embodiment, the molecule is screened by using the parameter value of each of the performance parameters of the molecule, and the target molecule meeting the requirements can be quickly screened. Compared with screening by experiment, the above-mentioned method not only saves labor cost, but also improves the efficiency of molecular screening.

[0034] In an embodiment of the present application, the plurality of performance parameters include at least two of the energy level, the hole reorganization energy, the solvation free energy, the maximum light absorption peak, and the hydrophobicity.

[0035] In the embodiment, at least two of the performance parameters including energy level, hole recombination energy, solvation free energy, maximum light absorption peak and hydrophobicity are set, so that the target molecule meeting the requirements can be quickly screened out.

[0036] In a second aspect, the embodiment of the present application provides a molecular screening device, comprising:

[0037] A first obtaining module is configured to obtain a plurality of end groups and a plurality of intermediate molecular fragments.

[0038] A generating module is configured to generate a plurality of molecules based on the plurality of end groups and the plurality of intermediate molecular fragments, and each of the molecules is described by a molecular structure file.

[0039] A second obtaining module is configured to obtain parameter values of a plurality of performance parameters of each of the molecules according to each of the molecular structure files.

[0040] A screening module is configured to screen a target molecule from the plurality of molecules based on the parameter values of the plurality of performance parameters of each of the molecules.

[0041] In the embodiment, a plurality of molecules are generated based on a plurality of end groups and a plurality of intermediate molecular fragments, and parameter values of a plurality of performance parameters of each of the molecules are obtained according to a molecular structure file of each of the molecules. The target molecule is screened from the plurality of molecules based on the parameter values of the plurality of performance parameters of each of the molecules. In this way, the plurality of molecules can be quickly screened to obtain the target molecule meeting the requirements. The entire process has low human participation, which can reduce the cost and improve the molecular screening efficiency.

[0042] In an embodiment of the present application, each of the molecular structure files includes atomic coordinates of the described molecule.

[0043] The second obtaining module includes:

[0044] A first obtaining submodule is configured to obtain the parameter values of the plurality of performance parameters of each of the molecules according to the atomic coordinates included in each of the molecular structure files.

[0045] In the embodiment, the parameter values of the plurality of performance parameters of the molecules are calculated, which facilitates subsequent screening of the molecules by using the parameter values of the plurality of performance parameters. The entire process does not need to perform a large number of experiments to verify the performance of the molecules, has low human participation, and can improve the screening efficiency of the molecules.

[0046] In an embodiment of the present application, the first obtaining submodule includes:

[0047] The first obtaining unit is configured to obtain a plurality of calculation files of each molecule, each of the calculation files being used to calculate a parameter value of a performance parameter of the molecule, and each of the calculation files including atomic coordinates of the corresponding molecule;

[0048] The second obtaining unit is configured to write a calculation script based on the plurality of calculation files of each molecule respectively, to obtain a plurality of script files of each molecule;

[0049] The batch processing unit is configured to perform batch processing on the plurality of script files of each molecule, to obtain calculation results of the plurality of script files of each molecule;

[0050] The third obtaining unit is configured to obtain the parameter values of the plurality of performance parameters of each molecule according to the calculation results of the plurality of script files of each molecule.

[0051] In this embodiment, the plurality of script files of each molecule are batch processed to obtain the calculation results of the plurality of script files of each molecule, and the parameter values of the plurality of performance parameters of each molecule are obtained according to the calculation results of the plurality of script files of each molecule, so that the parameter values of the plurality of performance parameters of the molecules can be batch processed, high-throughput and high-efficiency calculation is realized, and the molecule screening efficiency is improved.

[0052] In an embodiment of the present application, the plurality of performance parameters include hydrophobicity, and the plurality of script files include a first script file corresponding to the hydrophobicity;

[0053] The third obtaining unit includes:

[0054] The first obtaining subunit is configured to obtain, from the calculation result corresponding to the first script file of each molecule, a free energy of each molecule in n-octanol and a free energy of each molecule in water;

[0055] The first calculation subunit is configured to calculate the value of the hydrophobicity of each molecule according to the free energy of each molecule in n-octanol and the free energy of each molecule in water.

[0056] In this embodiment, the value of the hydrophobicity of the molecule is calculated based on the calculation result corresponding to the first script file of the molecule, which can be used for subsequent screening of the molecule based on the value of the hydrophobicity of the molecule, and the screening efficiency is improved.

[0057] In an embodiment of the present application, the plurality of performance parameters include hole reorganization energy, and the plurality of script files include a second script file corresponding to the hole reorganization energy;

[0058] The third obtaining unit includes:

[0059] the second acquisition sub-unit is configured to acquire, from the calculation result corresponding to the second script file of each molecule, the energy obtained after optimization of the neutral molecular structure corresponding to each molecule, the cation energy under the neutral molecular geometry, the energy of the neutral molecule under the cation geometry, and the energy obtained after optimization of the cation structure;

[0060] the second calculation sub-unit is configured to calculate the value of the hole reorganization energy of each molecule according to the energy obtained after optimization of the neutral molecular structure corresponding to each molecule, the cation energy under the neutral molecular geometry, the energy of the neutral molecule under the cation geometry, and the energy obtained after optimization of the cation structure.

[0061] In this embodiment, the value of the hole reorganization energy of the molecule is calculated based on the calculation result corresponding to the second script file of the molecule, which can be used for subsequent screening of the molecule based on the value of the hole reorganization energy of the molecule, thereby improving the screening efficiency.

[0062] In an embodiment of the present application, the screening module is specifically configured to:

[0063] For any molecule, if the parameter value of each performance parameter of the molecule is within the threshold range corresponding to each performance parameter, the molecule is taken as the target molecule.

[0064] In this embodiment, the molecule is screened by using the parameter value of each performance parameter of the molecule, so that the target molecule meeting the requirements can be quickly screened out. Compared with screening by experiment, the above-mentioned method not only saves labor cost, but also improves the efficiency of molecular screening.

[0065] In an embodiment of the present application, the plurality of performance parameters include at least two of the energy level, the hole reorganization energy, the solvation free energy, the maximum light absorption peak, and the hydrophobicity.

[0066] In this embodiment, by setting the plurality of performance parameters to include at least two of the energy level, the hole reorganization energy, the solvation free energy, the maximum light absorption peak, and the hydrophobicity, the target molecule meeting the requirements can be quickly screened out.

[0067] In a third aspect, the embodiments of the present application provide a readable storage medium, the readable storage medium stores a program or instructions, and the program or instructions are executed by a processor to implement the steps of the molecular screening method according to the first aspect.

[0068] In a fourth aspect, the embodiments of the present application provide a computer program product stored in a storage medium, and the computer program product is executed by at least one processor to implement the steps of the molecular screening method according to the first aspect.

[0069] The above description is only a summary of the technical solutions of the present application. In order to enable one skilled in the art to better understand the technical means of the present application, the present application can be implemented according to the content of the description, and in order to enable the above and other purposes, characteristics and advantages of the present application to be more obvious and easy to understand, the specific embodiments of the present application are described below. BRIEF DESCRIPTION OF DRAWINGS

[0070] The features, advantages, and technical effects of the exemplary embodiments of the present application will be described below with reference to the accompanying drawings.

[0071] Figure 1 A flowchart of a molecular screening method provided by an embodiment of the present application is shown in

[0072] Figure 2 Another flowchart of a molecular screening method provided by an embodiment of the present application is shown in

[0073] Figure 3 A module diagram of a molecular screening device provided by an embodiment of the present application is shown in

[0074] Figure 4 A molecular screening result provided by an embodiment of the present application is shown in

[0075] Figure 5 A structural diagram of a molecular screening device provided by an embodiment of the present application is shown in DETAILED DESCRIPTION

[0076] In order to make the purposes, technical solutions and advantages of the embodiments of the present application more clear, the technical solutions of the embodiments of the present application will be described clearly and completely below with reference to the accompanying drawings of the embodiments of the present application. Obviously, the described embodiments are only some of the embodiments of the present application, but not all the embodiments of the present application. Based on the embodiments of the present application, all other embodiments obtained by those skilled in the art without creative labor fall within the scope of protection of the present application.

[0077] Unless otherwise defined, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this application belongs; the terminology used in the specification of the present application is only for the purpose of describing specific embodiments and is not intended to limit the present application; the specification, claims and above description of drawings of the present application use the terms "include" and "have" and any variations thereof, which are intended to cover non-exclusive inclusion. The specification, claims and above description of drawings of the present application use the terms "first", "second" and the like, which are used to distinguish different objects, but not to describe a specific order or primary and secondary relationship.

[0078] Figure 1 A flowchart of a molecular screening method provided by an embodiment of the present application is shown in Figure 1As shown, the method comprises steps 101-104, wherein:

[0079] In step 101, a plurality of end groups and a plurality of intermediate molecular fragments are obtained.

[0080] For example, the fragments satisfying the hole transport molecular material, including the end groups and the intermediate molecular fragments, can be obtained from the literature or existing databases.

[0081] In step 102, a plurality of molecules are generated based on the plurality of end groups and the plurality of intermediate molecular fragments, and each of the molecules is described by a molecular structure file.

[0082] Based on the plurality of end groups and the plurality of intermediate molecular fragments, a plurality of molecules are generated in batches, and each molecule corresponds to a molecular structure file. The molecular structure file can describe the structure of the molecule, for example, the molecular structure file records the atoms included in the molecule, the atomic coordinates, the bonding relationship between the atoms, and the like. It should be noted that the molecule can refer to a hole transport layer molecule.

[0083] In step 103, a plurality of performance parameter values of each of the molecules are obtained according to each of the molecular structure files.

[0084] In this step, the performance parameters of each molecule obtained are the same, for example, if the plurality of performance parameters include energy level, hole recombination energy, solvation free energy, maximum light absorption peak and hydrophobicity, then in this step, the energy level, hole recombination energy, solvation free energy, maximum light absorption peak and hydrophobicity of each molecule are obtained. Five-dimensional parameter values.

[0085] In step 104, a target molecule is selected from the plurality of molecules based on the plurality of performance parameter values of each of the molecules.

[0086] For example, a threshold range is set for each performance parameter, and in the case that the performance parameter value is within the threshold range, the molecule is determined to be a target molecule, and the target molecule is added to the material library, otherwise, the molecule is discarded. The molecules in the material library can be used to make target materials, for example, hole transport layer materials.

[0087] Exemplarily, the plurality of performance parameters can include at least two of the energy level, the hole recombination energy, the solvation free energy, the maximum light absorption peak and the hydrophobicity, so as to quickly screen out the target molecules meeting the requirements.

[0088] In the embodiment, based on the plurality of end groups and the plurality of intermediate molecular fragments, a plurality of molecules are generated in batches, and based on a molecular structure file of each molecule, parameter values of a plurality of performance parameters of each molecule are obtained, and based on the parameter values of the plurality of performance parameters of each molecule, a target molecule is selected from the plurality of molecules. Through the above manner, the plurality of generated molecules can be quickly screened to obtain the target molecule meeting the requirements, the entire process has low human participation, and not only the cost can be reduced, but also the molecular screening efficiency is improved.

[0089] In an embodiment of the present application, each of the molecular structure files includes atomic coordinates of the described molecule.

[0090] The parameter values of the plurality of performance parameters of each of the molecules are obtained according to the molecular structure file.

[0091] The parameter values of the plurality of performance parameters of each of the molecules are obtained according to the atomic coordinates included in the molecular structure file.

[0092] In the embodiment, each of the molecular structure files includes atomic coordinates of the described molecule, and the Gaussian quantum chemistry calculation software can be used to calculate based on each of the molecular structure files to obtain the parameter values of the plurality of performance parameters of each of the molecules. In the above, the parameter values of the plurality of performance parameters of the molecules are calculated by the software, which facilitates subsequent screening of the molecules using the parameter values of the plurality of performance parameters, the entire process does not need to perform a large number of experiments to verify the performance of the molecules, has low human participation, and can improve the screening efficiency of the molecules.

[0093] In an embodiment of the present application, the parameter values of the plurality of performance parameters of each of the molecules are obtained according to the atomic coordinates included in the molecular structure file.

[0094] A plurality of calculation files of each of the molecules are obtained, each of the calculation files is used to calculate a parameter value of one performance parameter of the molecule, and each of the calculation files includes the atomic coordinates in the molecular structure file of the corresponding molecule.

[0095] A calculation script is written based on the plurality of calculation files of each of the molecules respectively to obtain a plurality of script files of each of the molecules.

[0096] The plurality of script files of each of the molecules are processed in batches to obtain calculation results of the plurality of script files of each of the molecules.

[0097] The parameter values of the plurality of performance parameters of each of the molecules are obtained according to the calculation results of the plurality of script files of each of the molecules.

[0098] For example, if the number of performance parameters is 5, 5 calculation files are generated for each molecule, each of which includes the atomic coordinates in the molecular structure file of the corresponding molecule. For example, if the first molecule corresponds to calculation file 1 to calculation file 5, the atomic coordinates of the first molecule are included in each of the five calculation files.

[0099] A calculation script is written based on each calculation file of the molecule to obtain a plurality of script files of the molecule. The script files can be executed on a computer, for example, the script files are submitted to a server for execution, and the calculation results of each script file are obtained. It should be noted that if the script file is running on the server, the server is down or accidentally stopped, the unrun script file will be resubmitted after the server is running normally.

[0100] After obtaining the calculation results of the plurality of script files of each molecule, integrity checking is performed on the calculation results. For example, each molecule has 5 script files, and each script file has a calculation result. The integrity checking needs to check whether the 5 calculation results include the results obtained by the script file calculation. For example, for a certain script file, if the calculation result of the script file does not converge, the result included in the calculation result is not the required result, for example, the calculation result shows that the result does not converge. In this case, the integrity check of the molecule fails, and the calculation task of the molecule is deleted.

[0101] After the integrity check passes, the calculation results of the plurality of script files of the molecule can be processed, for example, further operations are performed based on the calculation results to obtain the parameter values of the performance parameters, or unit conversion is performed on the calculation results to obtain the parameter values of the performance parameters, which are not limited herein.

[0102] In this embodiment, the plurality of script files of each molecule are batch processed to obtain the calculation results of the plurality of script files of each molecule. The parameter values of the plurality of performance parameters of each molecule are obtained according to the calculation results of the plurality of script files of each molecule. The parameter values of the plurality of performance parameters of the molecule can be batch processed, high-throughput and high-efficiency calculation is realized, and the molecule screening efficiency is improved.

[0103] In another embodiment of the present application, the plurality of performance parameters include hole reorganization energy, and the plurality of script files include a second script file corresponding to the hole reorganization energy.

[0104] According to the calculation results of the plurality of script files of each molecule, the parameter values of the plurality of performance parameters of each molecule are obtained, including:

[0105] obtained after optimization of the neutral molecular structure of each of the molecules, the cation energy under the neutral molecular geometry, the energy of the neutral molecule under the cation geometry, and the energy obtained after optimization of the cation structure of each of the molecules;

[0106] According to the energy obtained after optimization of the neutral molecular structure of each of the molecules, the cation energy under the neutral molecular geometry, the energy of the neutral molecule under the cation geometry, and the energy obtained after optimization of the cation structure of each of the molecules, the value of the hole reorganization energy of each of the molecules is calculated.

[0107] Specifically, the hole reorganization energy of a molecule can be calculated according to formula (1):

[0108]

[0109] wherein λ0 represents the energy difference of different neutral state structures in a molecule, λ + represents the energy difference of different cation state structures in a molecule, E0 is the energy obtained after optimization of the neutral molecular structure, is the cation energy under the neutral molecular geometry, the value of λ0; is the energy of the neutral molecule under the cation geometry, E + is the energy obtained after optimization of the cation structure, the value of λ + .

[0110] Further, the mobility of a molecule can be calculated based on the hole reorganization energy of the molecule, which can be calculated according to formula (2):

[0111]

[0112] wherein h is the Planck constant, ν is the transfer integral, λ is the hole reorganization energy of the molecule, K B is the Boltzmann constant, and T is the Kelvin temperature. The smaller the hole reorganization energy λ, the higher the hole mobility K h . The plurality of performance parameters can also include the hole mobility, which is not limited herein.

[0113] In the above, the value of the hole reorganization energy of a molecule calculated based on the calculation results corresponding to the second script file of the molecule can be used for subsequent screening of the molecule based on the value of the hole reorganization energy of the molecule, thereby improving the screening efficiency.

[0114] In another embodiment of the present application, the plurality of performance parameters includes hydrophobicity, and the plurality of script files includes a first script file corresponding to the hydrophobicity;

[0115] According to the calculation results of the plurality of script files of each of the molecules, a parameter value of a plurality of performance parameters of each of the molecules is obtained, including:

[0116] From the calculation results corresponding to the first script file of each of the molecules, a free energy of each of the molecules in n-octanol and a free energy of each of the molecules in water are obtained.

[0117] According to the free energy of each of the molecules in n-octanol and the free energy of each of the molecules in water, a value of hydrophobicity of each of the molecules is calculated.

[0118] In the above, the calculation results corresponding to the first script file of the molecule can include a plurality of information, and the free energy of the molecule in n-octanol and the free energy of the molecule in water need to be obtained from the calculation results, and then the value of hydrophobicity of the molecule is calculated based on the following formula (3).

[0119]

[0120] Wherein, ΔGoct is the free energy of the molecule in n-octanol, ΔGw is the free energy of the molecule in water, R is the standard molar gas constant, and T is the Kelvin temperature.

[0121] In the above, the value of hydrophobicity of the molecule calculated based on the calculation results corresponding to the first script file of the molecule can be used for subsequent screening of the molecule based on the value of hydrophobicity of the molecule, thereby improving the screening efficiency.

[0122] In an embodiment of the present application, based on the parameter values of the plurality of performance parameters of each of the molecules, a target molecule is screened from the plurality of molecules, including:

[0123] For any of the molecules, if the parameter value of each performance parameter of the molecule is located in the threshold value range corresponding to each performance parameter, the molecule is taken as the target molecule.

[0124] For example, if the plurality of performance parameters include energy level, hole recombination energy, solvation free energy, maximum light absorption peak and hydrophobicity. The threshold value range of the energy level is (-5.2eV, -4.8eV), the threshold value range of the hole recombination energy is less than 0.1eV, the threshold value range of the solvation free energy is less than -50eV, the threshold value range of the maximum light absorption peak is less than 400nm, and the threshold value range of the hydrophobicity is greater than 15.

[0125] For any molecule, the parameter values of each performance parameter of the molecule can be sequentially judged, and whether the parameter values are located in the threshold range of the corresponding performance parameter is judged. If it is located, the next performance parameter is judged. If it is not located, the molecule is discarded. When the parameter values of each performance parameter of the molecule are located in the threshold range of each performance parameter, the molecule is added to the material library as the target molecule. For example, the molecular structure file of the target molecule and the parameter values of each performance parameter are stored in the material library for subsequent query and use.

[0126] In the embodiment, the molecules are screened by using the parameter values of each performance parameter of the molecules, so that the target molecules meeting the requirements can be quickly screened. Compared with screening by experiments on the molecules, the above-mentioned method not only can save labor cost, but also can improve the efficiency of molecular screening.

[0127] The molecular screening method provided by the application is illustrated as follows. As shown in Figure 2 The structure diagram of the molecular screening device using the molecular screening method provided by the embodiment of the application is shown in Figure 2 The molecular screening device includes the following modules:

[0128] The molecular generation module 201 mainly functions to automatically generate a large number of hole transport layer type molecular sample spaces in batches. According to the disclosed literature or database, the fragments satisfying the hole transport molecular material are obtained, and are divided into end groups and intermediates, which are input into the module to generate a large number of molecular sample spaces in batches. At the module, the front-end input is the end group and intermediate structure of the molecule, and the back-end script generates the molecular structure file in batches

[0129] The high-throughput calculation module 202 constructs a high-throughput calculation process. The front-end input of the module is the molecular structure file generated by the molecular generation module 202. The back-end is a calculation template file of five properties. When a new molecule is calculated, the molecular structure file in the template is replaced, and the calculation parameter file remains unchanged (the parameter is an empirical parameter set by man, and the calculation accuracy and cost are selected to select a suitable empirical parameter). The calculation output result is in the form of a file, which is converted into a table data after result post-processing, and is stored in the database.

[0130] The processing flow of the high-throughput calculation module 202 is shown in Figure 3 The processing flow of the high-throughput calculation module 202 is shown in

[0131] Step 301, obtain molecular coordinate information, and construct a calculation template of different tasks. The molecular coordinate information is the atomic coordinate of the molecule. Here, the molecule refers to the molecule generated by the molecular generation module 201.

[0132] The Gaussian software used in the quantum chemistry calculation in this embodiment contains calculation parameters and the coordinates of each atom of each molecule in the calculation template. The calculation parameters of the same calculation task remain consistent, and only the atomic coordinates are changed to form different calculation files. The physical meaning and parameter information of different calculation tasks are as follows:

[0133] a) Energy level: the energy level of the hole transport layer material needs to match that of the perovskite layer, which is beneficial to the separation of holes and the role of electrons. The calculation parameter is: #b3lyp / 6-31g**pop=reg.

[0134] b) Hole recombination energy: the calculation formula of the hole recombination energy is shown in formula (1). The calculation parameter is: #b3lyp / 6-31g**pop.

[0135] c) Solvation free energy: it refers to the change of free energy when the solute is converted from the gas state to the solution. The smaller the solvation free energy, the stronger the solubility of the solute in the solvent. Chlorobenzene is used as the solvent, and the calculation parameter is: #p apfd / 6-311+g(2d,p)

[0136] scrf=(SMD,solvent=chlorobenzene,read,externaliteration,dovacuum).

[0137] d) Maximum light absorption peak: the wavelength range of visible light is 400-700 nm, and it is expected to find a material with a smaller maximum light absorption peak, that is, the maximum light absorption peak is less than 400 nm, to reduce parasitic absorption. The calculation parameter is: #B3LYP / 6-31g**TD=(nstates=50,root=2)Density=Current.

[0138] e) Hydrophobicity: the hole transport layer material needs to have good hydrophobicity to protect the perovskite layer from water vapor erosion and improve the stability and service life of the device. The hydrophobicity can be measured by the n-octanol-water partition coefficient and LogP, which is calculated according to formula (3).

[0139] The calculation parameter is: #SP scrf=(SMD,solvent=water)M062X / 6-31G*.

[0140] Step 302, batch generation of calculation scripts: according to the different task calculation methods described above, 5 script files are generated for each molecule according to the calculation file.

[0141] Step 303, batch processing of script files to obtain calculation results, for example, batch submitting Jiangbei files to the server for calculation to obtain calculation results.

[0142] Step 304: extracting the calculation results according to different calculation tasks: after the calculation is completed, the result extraction script is written for different calculation tasks, the calculation results of all tasks are batch acquired, and the integrity of the results is detected.

[0143] Step 305: judging whether the calculation results are complete or not, for example, for each molecule, whether the script files corresponding to the 5 performance parameters of the molecule can obtain the expected calculation results: if the calculation results are wrong, first record the task ID of the calculation, and then operate according to the error type. If the calculation is stopped due to server downtime or accident, the task is resubmitted, and step 303 is processed; if the calculation result does not converge due to unreasonable molecular structure, the calculation task is deleted.

[0144] Step 306: post-processing of the calculation results: data post-processing is performed on the calculation results without error, for example, the value of the molecular hole recombination energy is calculated by formula (1), and the value of the molecular hydrophobicity is calculated by formula (2).

[0145] Step 307: adding the target molecules screened to the material library, for example, according to the ID number of the calculation task, the data is stored in the database, including the data after the calculation result post-processing.

[0146] Molecule screening module 203: the molecules are screened according to the energy level, hole recombination energy, solvation free energy, maximum light absorption peak and hydrophobicity of the high-throughput calculation, the different screening ranges can be adjusted according to experience, the target molecules are obtained, and the screening result is as shown in Figure 4 . Figure 3 Among them, there are 7000 molecules in the initial molecular space, 3773 molecules are obtained after screening by the energy level of the molecules, 697 molecules are obtained after screening by the hole recombination energy of the molecules, and so on. After screening by the hydrophobicity of the molecules, 4 molecules are obtained, which are the target molecules.

[0147] In the above manner, the high-throughput calculation process is constructed, a plurality of molecules are calculated in large quantities, and the hole transport candidate material is quickly screened out.

[0148] Please refer to Figure 5 , which is a structural schematic diagram of a molecule screening device provided by the embodiment of the application, as shown in Figure 5 , the molecule screening device 500 comprises:

[0149] The first acquisition module 501 is configured to acquire a plurality of end groups and a plurality of intermediate molecular fragments.

[0150] The generating module 502 is configured to generate a plurality of molecules based on the plurality of end groups and the plurality of intermediate molecular fragments, and each of the molecules is described by a molecular structure file;

[0151] The second obtaining module 503 is configured to obtain parameter values of a plurality of performance parameters of each of the molecules according to each of the molecular structure files;

[0152] The screening module 504 is configured to screen a target molecule from the plurality of molecules based on the parameter values of the plurality of performance parameters of each of the molecules.

[0153] In this embodiment, a plurality of molecules are generated in batches based on a plurality of end groups and a plurality of intermediate molecular fragments, parameter values of a plurality of performance parameters of each of the molecules are obtained according to a molecular structure file of each of the molecules, and a target molecule is screened from the plurality of molecules based on the parameter values of the plurality of performance parameters of each of the molecules. In this way, the plurality of generated molecules can be quickly screened to obtain a target molecule meeting a requirement, the entire process has low human involvement, and the cost can be reduced and the molecule screening efficiency can be improved.

[0154] In an embodiment of the present application, each of the molecular structure files includes atomic coordinates of the described molecule.

[0155] The second obtaining module 503 includes:

[0156] The first obtaining sub-module is configured to obtain the parameter values of the plurality of performance parameters of each of the molecules according to the atomic coordinates included in each of the molecular structure files.

[0157] In this embodiment, the parameter values of the plurality of performance parameters of the molecules are calculated, which facilitates subsequent screening of the molecules by using the parameter values of the plurality of performance parameters, the entire process does not need to perform a large number of experiments to verify the performance of the molecules, human involvement is low, and the molecule screening efficiency can be improved.

[0158] In an embodiment of the present application, the first obtaining sub-module includes:

[0159] The first obtaining unit is configured to obtain a plurality of calculation files of each of the molecules, each of the calculation files is used to calculate a parameter value of one performance parameter of the molecule, and each of the calculation files includes atomic coordinates of the corresponding molecule.

[0160] The second obtaining unit is configured to write a calculation script based on each of the calculation files of each of the molecules to obtain a plurality of script files of each of the molecules.

[0161] The batch processing unit is configured to batch process the plurality of script files of each of the molecules to obtain calculation results of the plurality of script files of each of the molecules.

[0162] The third obtaining unit is configured to obtain parameter values of the plurality of performance parameters of each molecule according to the calculation results of the plurality of script files of each molecule.

[0163] In this embodiment, the plurality of script files of each molecule are batch processed to obtain the calculation results of the plurality of script files of each molecule, and the parameter values of the plurality of performance parameters of each molecule are obtained according to the calculation results of the plurality of script files of each molecule, so that the parameter values of the plurality of performance parameters of the molecules can be batch processed, high-throughput and high-efficiency calculation is realized, and the molecule screening efficiency is improved.

[0164] In an embodiment of the present application, the plurality of performance parameters include hydrophobicity, and the plurality of script files include a first script file corresponding to the hydrophobicity.

[0165] The third obtaining unit includes:

[0166] The first obtaining sub-unit is configured to obtain the free energy of each molecule in n-octanol and the free energy of each molecule in water from the calculation results corresponding to the first script file of each molecule.

[0167] The first calculation sub-unit is configured to calculate the value of the hydrophobicity of each molecule according to the free energy of each molecule in n-octanol and the free energy of each molecule in water.

[0168] In this embodiment, the value of the hydrophobicity of the molecule is calculated based on the calculation results corresponding to the first script file of the molecule, which can be used for subsequent screening of the molecule based on the value of the hydrophobicity of the molecule, thereby improving the screening efficiency.

[0169] In an embodiment of the present application, the plurality of performance parameters include hole reorganization energy, and the plurality of script files include a second script file corresponding to the hole reorganization energy.

[0170] The third obtaining unit includes:

[0171] The second obtaining sub-unit is configured to obtain, from the calculation results corresponding to the second script file of each molecule, the energy obtained after optimization of the neutral molecular structure, the cation energy under the neutral molecular geometry, the energy of the neutral molecule under the cation geometry, and the energy obtained after optimization of the cation structure.

[0172] The second calculation sub-unit is configured to calculate the value of the hole reorganization energy of each molecule according to the energy obtained after optimization of the neutral molecular structure, the cation energy under the neutral molecular geometry, the energy of the neutral molecule under the cation geometry, and the energy obtained after optimization of the cation structure.

[0173] In this embodiment, the value of the hole reorganization energy of the molecule is calculated based on the calculation result of the second script file corresponding to the molecule, which can be used for subsequent screening of the molecule based on the value of the hole reorganization energy of the molecule, thereby improving the screening efficiency.

[0174] In an embodiment of the present application, the screening module 504 is specifically configured to:

[0175] For any of the molecules, if the parameter value of each performance parameter of the molecule is within the threshold range corresponding to the performance parameter, the molecule is taken as the target molecule.

[0176] In this embodiment, the molecule is screened by using the parameter value of each performance parameter of the molecule, so that the target molecule meeting the requirements can be quickly screened out. Compared with screening by experiment, the above-mentioned method can not only save labor cost, but also improve the efficiency of molecular screening.

[0177] In an embodiment of the present application, the plurality of performance parameters include at least two of the energy level, the hole reorganization energy, the solvation free energy, the maximum light absorption peak and the hydrophobicity.

[0178] In this embodiment, by setting the plurality of performance parameters to include at least two of the energy level, the hole reorganization energy, the solvation free energy, the maximum light absorption peak and the hydrophobicity, the target molecule meeting the requirements can be quickly screened out.

[0179] In addition, the embodiments of the present application can be implemented by a computer storage medium. The computer storage medium stores computer program instructions; the computer program instructions are executed by a processor to implement any of the molecular screening methods in the above embodiments.

[0180] The embodiments of the present application provide a computer program product stored in a storage medium. The program product is executed by at least one processor to implement the processes of the above method embodiments, and the same technical effects can be achieved. To avoid repetition, details are not described here.

[0181] It should be clear that the present application is not limited to the specific configurations and processes described above and shown in the drawings. For the sake of brevity, detailed descriptions of known methods are omitted here. In the above embodiments, several specific steps are described and shown as examples. However, the method processes of the present application are not limited to the described and shown specific steps, and those skilled in the art can make various changes, modifications and additions, or change the order between steps, after understanding the spirit of the present application.

[0182] The functions indicated in the structural block diagrams above can be implemented as hardware, software, firmware, or a combination thereof. When implemented in hardware, they can be, for example, electronic circuits, application specific integrated circuits (ASICs), appropriate firmware, plug-ins, functional cards, and the like. When implemented in software, the elements of the present application are program or code segments that are used to perform the required tasks. The program or code segments can be stored in a machine-readable medium or transmitted through a data signal carried in a carrier wave over a transmission medium or communication link. The "machine-readable medium" can include any medium that can store or transfer information. Examples of the machine-readable medium include electronic circuits, semiconductor memory devices, ROM, flash memory, erasable ROM (EROM), floppy disks, CD-ROMs, optical disks, hard disks, fiber optic media, radio frequency (RF) links, and the like. The code segments can be downloaded via a computer network such as the Internet, an intranet, and the like.

[0183] It is also important to note that the examples mentioned in the present application describe some methods or systems based on a series of steps or devices. However, the present application is not limited to the order of the above steps, that is, the steps can be performed in the order mentioned in the examples, or in an order different from the examples, or several steps can be performed simultaneously.

[0184] The computer program instructions can also be loaded onto a computer, other programmable data processing apparatus, or other processing device to cause a series of operational steps to be performed on the computer, other programmable apparatus or other processing device to produce a computer implemented process such that the instructions which execute on the computer or other programmable apparatus provide processes for implementing the functions / acts specified in the flowchart and / or block diagram block or blocks. These computer program instructions can also be stored in a computer readable medium that can direct a computer, other programmable data processing apparatus, or other processing device to operate in a particular manner, such that the instructions stored in the computer readable medium produce an article of manufacture including instructions which implement the function / act specified in the flowchart and / or block diagram block or blocks. The computer program instructions can also be loaded onto a computer, other programmable data processing apparatus, or other processing device to cause a series of operational steps to be performed on the computer, other programmable apparatus or other processing device to produce a computer implemented process such that the instructions which execute on the computer or other programmable apparatus provide processes for implementing the functions / acts specified in the flowchart and / or block diagram block or blocks. These computer program instructions can also be stored in a computer readable medium that can direct a computer, other programmable data processing apparatus, or other processing device to operate in a particular manner, such that the instructions stored in the computer readable medium produce an article of manufacture including instructions which implement the function / act specified in the flowchart and / or block diagram block or blocks.

[0185] It should be noted that the above embodiments are only used to illustrate the technical solutions of the present application, rather than limit them. Although the present application has been described in detail with reference to the foregoing embodiments, it should be understood by those skilled in the art that the technical solutions recorded in the foregoing embodiments can be modified, or some or all of the technical features can be replaced equivalently. Such modifications or replacements do not change the essence of the corresponding technical solutions, which should be covered in the scope of the claims and the specification of the present application. In particular, the technical features mentioned in each embodiment can be combined in any manner as long as there is no structural conflict. The present application is not limited to the specific embodiments disclosed herein, but includes all technical solutions falling within the scope of the claims.

Claims

1. A method of molecular sieving, characterized in that, The method comprises the following steps: obtaining a plurality of end groups and a plurality of intermediate molecular fragments; generating a plurality of molecules based on the plurality of end groups and the plurality of intermediate molecular fragments, each of the molecules being described by a molecular structure file; obtaining parameter values of a plurality of performance parameters of each of the molecules according to each of the molecular structure files; selecting a target molecule from the plurality of molecules based on the parameter values of the plurality of performance parameters of each of the molecules.

2. The molecular sieving method of claim 1, wherein, Each of the molecular structure files comprises atomic coordinates of the described molecule. The step of obtaining parameter values of a plurality of performance parameters of each of the molecules according to each of the molecular structure files comprises: obtaining parameter values of a plurality of performance parameters of each of the molecules according to the atomic coordinates comprised in each of the molecular structure files.

3. The molecular sieving method of claim 2, wherein, The step of obtaining parameter values of a plurality of performance parameters of each of the molecules according to the atomic coordinates comprised in each of the molecular structure files comprises: obtaining a plurality of calculation files of each of the molecules, each of the calculation files being used for calculating a parameter value of one of the performance parameters of the corresponding molecule, each of the calculation files comprising atomic coordinates of the corresponding molecule; writing a calculation script based on the plurality of calculation files of each of the molecules respectively to obtain a plurality of script files of each of the molecules; batch processing the plurality of script files of each of the molecules to obtain calculation results of the plurality of script files of each of the molecules; obtaining parameter values of a plurality of performance parameters of each of the molecules according to the calculation results of the plurality of script files of each of the molecules.

4. The molecular sieving method of claim 3, wherein, The plurality of performance parameters comprises hydrophobicity, and the plurality of script files comprises a first script file corresponding to the hydrophobicity. The step of obtaining parameter values of a plurality of performance parameters of each of the molecules according to the calculation results of the plurality of script files of each of the molecules comprises: obtaining free energy of each of the molecules in n-octanol and free energy of each of the molecules in water from the calculation results corresponding to the first script file of each of the molecules; and calculating a value of the hydrophobicity of each of the molecules according to the free energy of each of the molecules in n-octanol and the free energy of each of the molecules in water.

5. The molecular sieving method of claim 3, wherein, The plurality of performance parameters comprises hole reorganization energy, and the plurality of script files comprises a second script file corresponding to the hole reorganization energy. The step of obtaining parameter values of a plurality of performance parameters of each of the molecules according to the calculation results of the plurality of script files of each of the molecules comprises: obtaining, from the calculation results corresponding to the second script file of each of the molecules, energy obtained after optimization of a neutral molecular structure corresponding to each of the molecules, cation energy under a neutral molecular geometry, energy of the neutral molecule under a cation geometry, and energy obtained after optimization of a cation structure; and calculating a value of the hole reorganization energy of each of the molecules according to the energy obtained after optimization of the neutral molecular structure corresponding to each of the molecules, the cation energy under the neutral molecular geometry, the energy of the neutral molecule under the cation geometry, and the energy obtained after optimization of the cation structure.

6. The molecular sieving method of any one of claims 1-5, wherein, The step of selecting a target molecule from the plurality of molecules based on the parameter values of the plurality of performance parameters of each of the molecules comprises: For any of the molecules, if the parameter value of each performance parameter of the molecule is within the threshold range corresponding to the performance parameter, the molecule is taken as the target molecule.

7. The molecular sieving method according to claim 1, wherein, The performance parameters include at least two of energy level, hole recombination energy, solvation free energy, maximum light absorption peak, and hydrophobicity.

8. A molecular sieve selection apparatus characterized by, The method comprises: a first obtaining module configured to obtain a plurality of end groups and a plurality of intermediate molecular fragments; a generating module configured to generate a plurality of molecules based on the plurality of end groups and the plurality of intermediate molecular fragments, each of the molecules being described by a molecular structure file; a second obtaining module configured to obtain, according to each of the molecular structure files, a parameter value of a plurality of performance parameters of each of the molecules; a screening module configured to screen a target molecule from the plurality of molecules based on the parameter value of the plurality of performance parameters of each of the molecules.

9. A readable storage medium, characterized by, The program or instruction is stored on the readable storage medium, and the program or instruction is executed by the processor to implement the steps of the molecule screening method according to any one of claims 1 to 7.

10. A computer program product, characterised in that, The computer program product is stored in a storage medium, and the computer program product is executed by at least one processor to perform the steps of the molecule screening method according to any one of claims 1 to 7.

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