Processing method and device for generating MR-TADF molecular library

Abstract

The embodiment of the invention relates to a processing method and device for generating an MR-TADF molecular library. The method comprises the following steps: taking a preset benzene ring structure as an initial molecular skeleton; performing molecular skeleton deduction based on the initial molecular skeleton to obtain a corresponding molecular skeleton library; carrying out heteroatom substitution and hydrogen atom addition treatment on molecular skeletons in the molecular skeleton library to obtain a corresponding preselected molecular library; and performing MR-TADF molecular screening on the molecular structure of the preselected molecular library to obtain a corresponding MR-TADF molecular library. According to the method, a molecular database with massive MR-TADF molecular structures can be constructed, and the purpose of effectively increasing MR-TADF molecular types and the number of molecular structures is achieved.

Description

Technical Field

[0001] The present invention relates to the technical field of data processing, and in particular to a processing method and device for generating a MR-TADF molecule library. Background Art

[0002] Organic light-emitting diode (OLED) is an organic electronic device that can directly convert electrical energy into light. Due to its high energy conversion efficiency, bright luminous colors, wide viewing angle, thinness, and flexibility, it has gradually become the mainstream display technology for portable consumer electronic devices, and has a very broad market prospect. The OLED device structure consists of anode and cathode electrodes and an organic functional layer. Under the action of an external electric field, electrons and holes are injected into the organic layer from the cathode and anode, respectively, and reach the light-emitting layer through the transport layer. Electrons / holes recombine in the light-emitting layer to generate excitons. The luminescent material molecules accept the energy transfer of the excitons and enter the excited state. Photons are emitted in the process of returning to the ground state. Limited by the spin statistics law, 25% of the excitons generated in the light-emitting layer are singlet states and 75% are triplet states.

[0003] The luminescent material is the core component of OLED and directly affects the performance of the device. The first generation of fluorescent luminescent materials can only use singlet excitons, and the theoretical upper limit of internal quantum efficiency is 25%. The second generation of phosphorescent materials uses the strong spin-orbit coupling of heavy metal centers in Ir / Pt complexes to make the triplet excited state also emit light efficiently, thereby making the upper limit of internal quantum efficiency reach 100%. The third generation of thermally activated delayed fluorescence (TADF) materials uses a sophisticated molecular structure design with electron donor-acceptor separation to make the S1 and T1 energy level difference small enough, so that the non-luminescent triplet state can be upconverted to the singlet state through thermal vibration assistance, thereby achieving an upper limit of 100% internal quantum efficiency. This process does not require the use of expensive Ir / Pt precious metals, which is more cost-effective.

[0004] The molecular structure of traditional TADF molecules is a design structure with separated electron donors and acceptors. Although this structure can significantly reduce the singlet-triplet energy level difference, its intramolecular long-range charge transfer (CT) state emission will also bring about strong vibrational relaxation of the excited state and ground state, thus leading to spectral broadening and decreased color purity.

[0005] MR-TADF (Multi-Resonance TADF) molecules adopt another design idea. The core skeleton of this molecular structure is composed of alternating conjugated benzene rings and non-conjugated five / six / seven-membered rings. The molecular core is obtained by replacing the non-conjugated carbon atoms (hybridization type is SP3) on the core skeleton with heteroatoms (such as boron atoms and nitrogen atoms). The dangling bonds on the periphery of the molecular core are closed by, for example, adding hydrogen atoms to connect them to the atoms on the dangling bonds to form covalent single bonds. In this molecular structure, the electron-rich atoms (also called electron donor atoms, such as nitrogen atoms) and the electron-deficient atoms (also called electron acceptor atoms, such as boron atoms) in the rigid conjugated skeleton are arranged in a specific order, causing the resonance recombination of the molecular orbitals of carbon atoms in the conjugated rings, and realizing the separation of the short-range HOMO and LUMO within the molecule. MR-TADF molecules have the characteristics of small conformational changes between the ground state and the excited state, small vibration relaxation, narrow luminescence peak, and high fluorescence quantum yield (Photoluminescence Quantum Yield, PLQY), which can better meet the needs of high-performance display devices.

[0006] MR-TADF molecules have broad application prospects, but there are still many defects in the current research on them: 1) The types of MR-TADF molecules publicly reported in the literature are limited; 2) The chemical structures of each type of molecule are limited; 3) Molecular structure design is overly dependent on expert experience and chemical intuition, and there are biases or blind spots caused by thinking inertia. Summary of the invention

[0007] The purpose of the present invention is to provide a processing method, device, electronic device and computer-readable storage medium for generating a MR-TADF molecular library in view of the defects of the prior art; the present invention uses a preset benzene ring structure as the initial molecular skeleton, and performs molecular skeleton deduction based on the initial molecular skeleton to obtain a corresponding molecular skeleton library, and performs heteroatom substitution and hydrogen atom addition processing on the molecular skeleton in the molecular skeleton library to obtain a corresponding pre-selected molecular library, and screens the molecular structure of the pre-selected molecular library based on the quantum chemical properties of the molecule (excitation energy, reorganization energy, transition dipole moment, singlet-triplet energy level difference) to obtain the corresponding MR-TADF molecular library. Through the present invention, a molecular database with a large number of MR-TADF molecular structures can be constructed, and in the construction process, human experience interference can be eliminated, and a large number of molecular structures of different types and different structural characteristics can be deduced based on a series of combinations, thereby achieving the purpose of effectively increasing the number of MR-TADF molecular species and molecular structures.

[0008] To achieve the above object, a first aspect of an embodiment of the present invention provides a processing method for generating a MR-TADF molecular library, the method comprising:

[0009] The preset benzene ring structure is used as the initial molecular skeleton;

[0010] Performing molecular skeleton deduction based on the initial molecular skeleton to obtain a corresponding molecular skeleton library;

[0011] Performing heteroatom substitution and hydrogen atom addition processing on the molecular skeletons in the molecular skeleton library to obtain a corresponding pre-selected molecular library;

[0012] The molecular structure of the preselected molecular library is subjected to MR-TADF molecular screening to obtain the corresponding MR-TADF molecular library.

[0013] Preferably, the initial molecular skeleton corresponds to an initial skeleton number; the initial molecular skeleton includes an initial skeleton ring structure set, an initial skeleton atom set and an initial skeleton atom bond set;

[0014] The initial skeleton ring structure set consists of a preset benzene ring structure; the preset benzene ring structure corresponds to a ring number and a ring structure type; the ring structure types include a non-conjugated five-membered ring type, a non-conjugated six-membered ring type, a non-conjugated seven-membered ring type and a conjugated benzene ring type; the ring structure type of the preset benzene ring structure is a conjugated benzene ring type;

[0015] The initial skeleton atom set includes six carbon atoms; the atomic properties of the carbon atoms include carbon atom number, carbon atom hybridization type, carbon atom bonding type, carbon atom ring number and carbon atom three-dimensional coordinates; the carbon atom number is the unique atomic number of the current carbon atom; the carbon atom hybridization type includes SP2 type and SP3 type; the carbon atom bonding type includes C2 type and C3 type, C2 type indicates that the current carbon atom is bonded to the other two carbon atoms, and C3 type indicates that the current carbon atom is bonded to the other three carbon atoms; the carbon atom ring number is the ring number set of all ring structures where the current carbon atom is located, and the ring number set consists of one or more ring numbers; the carbon atom three-dimensional coordinates are the atomic three-dimensional coordinates of the current carbon atom; the carbon atom hybridization type of each carbon atom in the initial skeleton atom set is SP2 type, the carbon atom bonding type is C2 type, and the ring number set of the carbon atom ring number only includes the ring number of the preset benzene ring structure;

[0016] The initial skeleton atomic bond set includes a plurality of initial skeleton atomic bonds; each of the initial skeleton atomic bonds corresponds to an atomic bond number; each of the initial skeleton atomic bonds includes a pair of first bond head atoms and first bond tail atoms; each of the first bond head atoms and the first bond tail atoms corresponds to one of the carbon atoms;

[0017] The molecular skeleton library includes a plurality of first molecular skeleton structures;

[0018] Each of the first molecular skeleton structures corresponds to a first skeleton number; each of the first molecular skeleton structures includes a first skeleton ring structure set, a first skeleton atom set and a first skeleton atom bond set;

[0019] The first skeleton ring structure set includes a plurality of first skeleton ring structures; each of the first skeleton ring structures corresponds to a ring number and a ring structure type;

[0020] The first set of backbone atoms includes a plurality of the carbon atoms;

[0021] The first skeleton atomic bond set includes a plurality of first skeleton atomic bonds; each of the first skeleton atomic bonds corresponds to one of the atomic bond numbers; each of the first skeleton atomic bonds includes a pair of second bond head atoms and second bond tail atoms; each of the second bond head atoms and the second bond tail atoms corresponds to one of the carbon atoms;

[0022] The preselected molecular library includes a plurality of first preselected molecular structures;

[0023] Each of the first preselected molecular structures corresponds to a first molecular number; each of the first preselected molecular structures includes a first molecular ring structure set, a first molecular atom set and a first molecular atom bond set;

[0024] The first molecular ring structure set includes a plurality of first molecular ring structures; each of the first molecular ring structures corresponds to a ring number and a ring structure type;

[0025] The first molecular atom set is composed of a plurality of the carbon atoms and / or heteroatoms and / or hydrogen atoms;

[0026] The atomic properties of the heteroatom include the heteroatom element type, the heteroatom electron donor and acceptor type, the heteroatom number, the heteroatom belonging ring number and the heteroatom three-dimensional coordinates; the heteroatom element type includes nitrogen atom, oxygen atom, sulfur atom, selenium atom, boron atom, carbon atom with one oxygen atom bond, and sulfur atom with two oxygen atom bonds; the heteroatom electron donor and acceptor type includes electron donor type and electron acceptor type; the heteroatom number is the unique atom number of the current heteroatom; the heteroatom belonging ring number is the ring number set of the ring structure where the current heteroatom is located; the heteroatom element type of the heteroatom whose heteroatom electron donor and acceptor type is the electron donor type can only include nitrogen atom, oxygen atom, sulfur atom, and selenium atom; the heteroatom element type of the heteroatom whose heteroatom electron donor and acceptor type is the electron acceptor type can only include boron atom, carbon atom with one oxygen atom bond, and sulfur atom with two oxygen atom bonds;

[0027] The atomic properties of the hydrogen atom include the hydrogen atom number, the hydrogen atom belonging ring number and the three-dimensional coordinates of the hydrogen atom; the hydrogen atom number is the unique atomic number of the current hydrogen atom; the hydrogen atom belonging ring number is the ring number set of the ring structure where the current hydrogen atom is located, and the ring number set of the hydrogen atom belonging ring number includes only one ring number;

[0028] The first molecular atomic bond set includes multiple first molecular atomic bonds; each of the first molecular atomic bonds corresponds to an atomic bond number; each of the first molecular atomic bonds includes a pair of third bond head atoms and third bond tail atoms; the third bond head atom and the third bond tail atom each correspond to one of the carbon atom, the heteroatom or the hydrogen atom.

[0029] Preferably, the molecular skeleton deduction based on the initial molecular skeleton to obtain the corresponding molecular skeleton library specifically includes:

[0030] Step 3-1, taking the initial molecular skeleton as the corresponding first skeleton; and forming a corresponding first skeleton set from the first skeleton;

[0031] The first skeleton set is composed of one or more first skeletons; the first skeleton includes a first ring structure set, a first atom set and a first atomic bond set; the first ring structure set includes one or more first ring structures; the first atom set includes a plurality of carbon atoms; the first atomic bond set includes a plurality of first atomic bonds, each of which includes a pair of bond head and bond tail atoms; the bond head and bond tail atoms each correspond to one carbon atom;

[0032] Step 3-2, initializing a first counter to 1; initializing a first molecular skeleton structure set to be empty; and taking the first skeleton of the first skeleton set as the corresponding current skeleton;

[0033] Step 3-3, taking the first ring structure set, the first atom set and the first atomic bond set of the current skeleton as the corresponding current ring structure set, the current atom set and the current atomic bond set;

[0034] Step 3-4, identifying the parity of the first counter;

[0035] Step 3-5, if the first counter is an odd number, performing non-conjugated ring growth according to the current ring structure set, the current atom set and the current atomic bond set of the current skeleton to obtain a corresponding first growth skeleton set;

[0036] The first growth skeleton set includes a plurality of the first molecular skeleton structures;

[0037] Step 3-6, if the first counter is an even number, performing conjugated benzene ring growth according to the current ring structure set, the current atom set and the current atomic bond set of the current skeleton to obtain the corresponding first growth skeleton set;

[0038] Step 3-7, calculating the system energy of each of the first molecular skeleton structures of the first growth skeleton set to obtain the corresponding first system energy; and clustering all the obtained first system energies based on the preset minimum system energy difference to obtain one or more first system energy sets; and calculating the mean of all the first system energies of each of the first system energy sets to obtain the corresponding first average system energy; and in each of the first system energy sets, deleting the first system energy with the smallest absolute value of the energy difference with the corresponding first average system energy, and recording the first molecular skeleton structures corresponding to the remaining each of the first system energies as the corresponding repeated skeleton structures; and deleting all the repeated skeleton structures;

[0039] The absolute value of the energy difference between any two of the first system energies in the first system energy set does not exceed the minimum system energy difference;

[0040] Step 3-8, identifying whether the first counter has exceeded a preset symmetry check starting counter threshold; if it has exceeded, evaluating the structural symmetry of each of the remaining first molecular skeleton structures in the first growth skeleton set based on a preset molecular structure symmetry evaluation rule to obtain a corresponding first symmetry evaluation result; and deleting the first molecular skeleton structure for which the first symmetry evaluation result is asymmetric;

[0041] The first symmetry evaluation result includes symmetry and asymmetry;

[0042] Step 3-9, adding all the first molecular skeleton structures remaining in the first growth skeleton set to the first molecular skeleton structure set and the molecular skeleton library respectively;

[0043] Step 3-10, identifying whether the current skeleton is the last first skeleton in the first skeleton set; if so, going to step 3-11; if not, taking the next first skeleton in the first skeleton set as the new current skeleton, and returning to step 3-3;

[0044] Step 3-11, clearing the first skeleton set; and re-adding each of the first molecular skeleton structures in the first molecular skeleton structure set as a new first skeleton to the first skeleton set; and clearing the first molecular skeleton structure set;

[0045] Step 3-12, add 1 to the first counter; and identify whether the first counter after adding 1 has exceeded the preset maximum counter threshold; if not, use the first first skeleton of the first skeleton set as the new current skeleton, and return to step 3-3; if it has exceeded, end this deduction.

[0046] Further, the non-conjugated ring growth is performed according to the current ring structure set, the current atom set and the current atomic bond set of the current skeleton to obtain the corresponding first growth skeleton set, which specifically includes:

[0047] Step 41, recording the carbon atom whose carbon atom bonding type is C2 type in the current atom set as the corresponding vertex carbon atom; and identifying the atomic bond lines between any two vertex carbon atoms without other vertex carbon atoms inserted in the middle in the current atomic bond set to obtain multiple vertex carbon atom lines;

[0048] Each of the vertex carbon atom lines is composed of one of the first atomic bonds or a plurality of the first atomic bonds connected in sequence end to end; among the plurality of carbon atoms connected in sequence on each of the vertex carbon atom lines, only the first and last carbon atoms are vertex carbon atoms;

[0049] Step 42, counting the total number of carbon atoms on each of the vertex carbon atom lines to obtain the corresponding total number of line carbon atoms; deleting the vertex carbon atom lines whose total number of line carbon atoms is less than 2 or greater than 5; and taking the remaining vertex carbon atom lines as a corresponding first growth boundary;

[0050] Step 43, based on the preset non-conjugated five-membered / six-membered / seven-membered ring chemical rationality evaluation rules, the rationality of growing a non-conjugated five-membered / six-membered / seven-membered ring outward on each of the first growth boundaries is evaluated to obtain a corresponding first evaluation result; and the first growth boundaries whose five-membered, six-membered, and seven-membered ring evaluation results of the first evaluation results are all ungrowable are deleted; and a corresponding first boundary ring type set is set for each of the remaining first growth boundaries based on its corresponding first evaluation result;

[0051] The first evaluation result includes a five-membered ring evaluation result, a six-membered ring evaluation result and a seven-membered ring evaluation result, and the five-membered ring, six-membered ring and seven-membered ring evaluation results all include two types of evaluation values: growable and non-growable; the first boundary ring type set consists of some or all types of non-conjugated five-membered ring types, non-conjugated six-membered ring types and non-conjugated seven-membered ring types; if the five-membered ring evaluation result in the first evaluation result is growable, the corresponding first boundary ring type set contains non-conjugated five-membered ring types; if the six-membered ring evaluation result in the first evaluation result is growable, the corresponding first boundary ring type set contains non-conjugated six-membered ring types; if the seven-membered ring evaluation result in the first evaluation result is growable, the corresponding first boundary ring type set contains non-conjugated seven-membered ring types;

[0052] Step 44, taking the first said first growth boundary as the corresponding current growth boundary;

[0053] Step 45, if the first boundary ring type set of the current growth boundary contains a non-conjugated five-membered ring type, the current ring type is set to a non-conjugated five-membered ring type; and a non-conjugated five-membered ring structure is grown on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and a new first molecular skeleton structure is generated based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton;

[0054] Step 46, if the first boundary ring type set of the current growth boundary contains a non-conjugated six-membered ring type, the current ring type is set to a non-conjugated six-membered ring type; and a non-conjugated six-membered ring structure is grown on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and a new first molecular skeleton structure is generated based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton;

[0055] Step 47, if the first boundary ring type set of the current growth boundary contains a non-conjugated seven-membered ring type, the current ring type is set to a non-conjugated seven-membered ring type; and a non-conjugated seven-membered ring structure is grown on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and a new first molecular skeleton structure is generated based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton;

[0056] Step 48, identifying whether the current growth boundary is the last of the first growth boundaries; if so, going to step 49; if not, taking the next first growth boundary as the new current growth boundary, and returning to step 45;

[0057] Step 49, forming the corresponding first growth skeleton set from all the first molecular skeleton structures obtained.

[0058] Further, the step of performing conjugated benzene ring growth according to the current ring structure set, the current atom set and the current atomic bond set of the current skeleton to obtain the corresponding first growth skeleton set specifically includes:

[0059] Step 51, record the carbon atom whose bonding type is C2 in the current atom set as the corresponding vertex carbon atom; and use the first atomic bond in which the bond head and bond tail atoms in the current atomic bond set each correspond to one vertex carbon atom as the corresponding vertex carbon atom connection line; and use each vertex carbon atom connection line as a corresponding second growth boundary;

[0060] Step 52, taking the first of the second growth boundaries as the corresponding current growth boundary;

[0061] Step 53, setting the current ring type to a conjugated benzene ring type; and growing a conjugated benzene ring structure on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and generating a new first molecular skeleton structure based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton;

[0062] Step 54, identifying whether the current growth boundary is the last second growth boundary; if so, going to step 55; if not, taking the next second growth boundary as the new current growth boundary, and going back to step 53;

[0063] Step 55, forming the corresponding first growth skeleton set from all the first molecular skeleton structures obtained.

[0064] Further preferably, generating a new first molecular skeleton structure based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton specifically includes:

[0065] Step 61, assigning a unique ring number to the current newly added ring structure, and setting the ring structure type of the current newly added ring structure to the current ring type;

[0066] Step 62, configuring atomic properties of each first newly added carbon atom in the current newly added ring structure, specifically: setting a unique carbon atom number for each first newly added carbon atom; and when the current ring type is not the conjugated benzene ring type, setting the carbon atom hybridization type and the carbon atom bonding type of each first newly added carbon atom to the corresponding SP3 type and C2 type; and when the current ring type is the conjugated benzene ring type, setting the carbon atom hybridization type and the carbon atom bonding type of each first newly added carbon atom to the corresponding SP2 type and C2 type; and adding the ring number of the current newly added ring structure to the ring number set of each first newly added carbon atom; and calculating and setting the carbon atom three-dimensional coordinates of each first newly added carbon atom based on the carbon atom three-dimensional coordinates of the two vertex carbon atoms of the current growth boundary;

[0067] Step 63, adding the ring number of the current newly added ring structure to the ring number set of the two vertex carbon atoms of the current growth boundary; and resetting the carbon atom hybridization type and the carbon atom bonding type of the two vertex carbon atoms of the current growth boundary to the corresponding SP2 type and C3 type;

[0068] Step 64, configuring the bond head and bond tail atoms of each first newly added atomic bond of the current newly added ring structure based on the bonding connection relationship of all the carbon atoms in the current newly added ring structure;

[0069] Step 65, the current ring structure set of the current skeleton and the current newly added ring structure form a corresponding first skeleton ring structure set; and the current atom set of the current skeleton and all the first newly added carbon atoms of the current newly added ring structure form a corresponding first skeleton atom set; and the current atomic bond set of the current skeleton and all the first newly added atomic bonds of the current newly added ring structure form a corresponding first skeleton atom bond set; and the first skeleton ring structure set, the first skeleton atom set and the first skeleton atom bond set obtained this time form a new first molecular skeleton structure; and a corresponding first skeleton number is assigned to the first molecular skeleton structure.

[0070] Preferably, the step of performing heteroatom substitution and hydrogen atom addition treatment on the molecular skeleton in the molecular skeleton library to obtain the corresponding preselected molecular library specifically includes:

[0071] Step 71, a first heteroatom type set is formed by all the heteroatom element types; and a second heteroatom type set is formed by boron atoms and nitrogen atoms;

[0072] Step 72, taking the first molecular skeleton structure in the molecular skeleton library as the corresponding current molecular skeleton;

[0073] Step 73, record the carbon atoms whose carbon atom hybridization type is SP3 and whose carbon atom bonding type is C2 in the first skeleton atom set of the current molecular skeleton as corresponding C2 target atoms; and record the carbon atoms whose carbon atom hybridization type is SP3 and whose carbon atom bonding type is C3 in the current molecular skeleton as corresponding C3 target atoms; and respectively count the total number of the C2 target atoms and the C3 target atoms to obtain the corresponding total number H and total number K;

[0074] Step 74, under the premise that the types of the heteroatom element types used for heteroatom substitution are limited to no more than three, a substitution combination for which at most three types of the heteroatom element types are selected from the first heteroatom type set for H of the C2 target atoms and at most two types of the heteroatom element types are selected from the second heteroatom type set for K of the C3 target atoms for heteroatom substitution is identified to obtain a corresponding first substitution combination set;

[0075] The first substitution combination set includes multiple first substitution combinations; the first substitution combination includes H C2-heteroatom substitution types and K C3-heteroatom substitution types; the C2-heteroatom substitution types correspond one-to-one to the C2 target atoms, and the C3-heteroatom substitution types correspond one-to-one to the C3 target atoms; each of the C2-heteroatom substitution types is one of the heteroatom element types in the first heteroatom type set; each of the C3-heteroatom substitution types is one of the heteroatom element types in the second heteroatom type set;

[0076] Step 75, taking the first skeleton ring structure set, the first skeleton atom set and the first skeleton atom bond set of the current molecular skeleton as the corresponding current skeleton ring structure set, the current skeleton atom set and the current skeleton atom bond set;

[0077] Step 76, generating a corresponding first molecular ring structure based on each of the first skeleton ring structures of the current skeleton ring structure set, assigning a ring number to each of the first molecular ring structures, and setting the ring structure type of each of the first molecular ring structures to the ring structure type of the corresponding first skeleton ring structure; and forming a corresponding first molecular ring structure set from all the obtained first molecular ring structures;

[0078] Step 77, based on each of the first substitution combinations in the first substitution combination set, performing heteroatom substitution processing on the current skeleton atom set to obtain a corresponding second atom set, specifically:

[0079] Performing atom set replication on the current skeleton atom set to obtain a corresponding second atom set;

[0080] And in the second atom set, based on the corresponding atoms of each C2-heteroatom substitution type of the current first substitution combination, perform atomic substitution on the C2 target atom corresponding to the current type, and based on the corresponding atoms of each C3-heteroatom substitution type, perform atomic substitution on the C3 target atom corresponding to the current type;

[0081] and in the second atom set, setting the heteroatom element type of each newly added heteroatom to the corresponding C2-heteroatom substitution type or the C3-heteroatom substitution type, and setting the heteroatom number, the heteroatom ring number and the heteroatom three-dimensional coordinates of each newly added heteroatom to the carbon atom number, the carbon atom ring number and the carbon atom three-dimensional coordinates of the corresponding C2 target atom or the C3 target atom;

[0082] And in the second atom set, the heteroatom element type of each of the newly added heteroatoms is identified; if the current heteroatom element type is a nitrogen atom, an oxygen atom, a sulfur atom or a selenium atom, the heteroatom electron donor type of the currently added heteroatom is set to an electron donor type; if the current heteroatom element type is a boron atom, a carbon atom with one oxygen atom bond or a sulfur atom with two oxygen atom bonds, the heteroatom electron donor type of the currently added heteroatom is set to an electron acceptor type;

[0083] Step 78, performing hydrogen atom addition processing according to the current skeleton atomic bond set and each of the second atomic sets, specifically:

[0084] Performing atomic bond set replication on the current skeleton atomic bond set to obtain a corresponding second atomic bond set;

[0085] and updating the atomic correspondence relationship of each of the newly added heteroatoms in the second atomic set with the corresponding first skeleton atomic bonds in the second atomic bond set;

[0086] and recording the first skeleton atomic bonds in which both the second bond head atom and the second bond tail atom in the updated second atomic bond set are the newly added heteroatoms and the heteroatom electron donor and acceptor types of the two newly added heteroatoms are the same as corresponding first-class bonds, and counting the total number of the first-class bonds to obtain the corresponding total number of first-class bonds;

[0087] and taking the dangling bonds in the second atomic bond set as corresponding second-type bonds, and counting the total number of the second-type bonds to obtain the corresponding total number of second-type bonds;

[0088] and when the total number of the first type of bonds is greater than 0, deleting the current second atom set and the second atomic bond set;

[0089] When the total number of the first and second type bonds are both equal to 0, the current second atom set and the second atomic bond set are used as the corresponding first molecular atom set and the first molecular atomic bond set, and the respective belonging ring numbers in the group of the first molecular atom set and the first molecular atomic bond set are reset based on the first molecular ring structure set, and after the reset, the first molecular ring structure set and the group of the first molecular atom set and the first molecular atomic bond set form a corresponding first pre-selected molecular structure, and a corresponding first molecule number is assigned to the current first pre-selected molecular structure;

[0090] When the total number of the first type of bonds is equal to 0 and the total number of the second type of bonds is greater than 0, all the dangling bonds are closed by adding the hydrogen atoms, and in the process of closing the dangling bonds, the corresponding hydrogen atom number is assigned to each newly added hydrogen atom, and the hydrogen atom belonging ring number of each newly added hydrogen atom is set to the ring number of the first skeleton ring structure corresponding to the dangling bond closed by the current hydrogen atom, and the hydrogen atom three-dimensional coordinates of each newly added hydrogen atom are set to the addition position coordinates of the current hydrogen atom, and after all the dangling bonds are closed, all the added hydrogen atoms are added to the current second atom set, and the corresponding hydrogen atoms to each newly added hydrogen atom are set. The newly added atomic bonds are added as new first skeleton atomic bonds to the current second atomic bond set, and the updated second atomic set and the second atomic bond set are used as the corresponding first molecular atomic set and the first molecular atomic bond set, and the respective belonging ring numbers in the group of the first molecular atomic set and the first molecular atomic bond set are reset based on the first molecular ring structure set, and after the reset, the first molecular ring structure set and the group of the first molecular atomic set and the first molecular atomic bond set form a corresponding first pre-selected molecular structure, and a corresponding first molecule number is assigned to the current first pre-selected molecular structure;

[0091] Step 79, storing all the first pre-selected molecular structures obtained into the pre-selected molecular library;

[0092] Step 80, identifying whether the current molecular skeleton is the last first molecular skeleton structure in the molecular skeleton library; if not, taking the next first molecular skeleton structure in the molecular skeleton library as the new current molecular skeleton and returning to step 73; if yes, ending this processing.

[0093] Preferably, the MR-TADF molecular screening of the molecular structure of the pre-selected molecular library to obtain the corresponding MR-TADF molecular library specifically includes:

[0094] Use a preset quantum chemical calculation tool to calculate the excitation energy, reorganization energy and transition dipole moment of each of the first preselected molecular structures in the preselected molecular library between the S1 state and the S0 state to obtain the corresponding first excitation energy, first reorganization energy and first transition dipole moment; and use the quantum chemical calculation tool to calculate the energy level difference between the singlet state and the triplet state of each of the first preselected molecular structures to obtain the corresponding first energy level difference; and add the first preselected molecular structures whose first excitation energy satisfies a preset excitation energy range, the first reorganization energy satisfies a preset reorganization energy range, the first transition dipole moment satisfies a preset dipole moment range, and the first energy level difference satisfies a preset energy level difference range as corresponding MR-TADF molecular structures to the MR-TADF molecular library.

[0095] The second aspect of the embodiment of the present invention provides a device for implementing the processing method for generating a MR-TADF molecular library as described in the first aspect, the device comprising: an initial skeleton processing module, a molecular skeleton deduction module, a heteroatom substitution processing module and a MR-TADF molecular screening module;

[0096] The initial skeleton processing module is used to use the preset benzene ring structure as the initial molecular skeleton;

[0097] The molecular skeleton deduction module is used to perform molecular skeleton deduction based on the initial molecular skeleton to obtain a corresponding molecular skeleton library;

[0098] The heteroatom substitution processing module is used to perform heteroatom substitution and hydrogen atom addition processing on the molecular skeleton in the molecular skeleton library to obtain the corresponding pre-selected molecular library;

[0099] The MR-TADF molecular screening module is used to perform MR-TADF molecular screening on the molecular structure of the pre-selected molecular library to obtain the corresponding MR-TADF molecular library.

[0100] A third aspect of an embodiment of the present invention provides an electronic device, including: a memory, a processor, and a transceiver;

[0101] The processor is used to be coupled to the memory, read and execute instructions in the memory, so as to implement the method steps described in the first aspect above;

[0102] The transceiver is coupled to the processor, and the processor controls the transceiver to send and receive messages.

[0103] A fourth aspect of an embodiment of the present invention provides a computer-readable storage medium, wherein the computer-readable storage medium stores computer instructions. When the computer instructions are executed by a computer, the computer executes the instructions of the method described in the first aspect above.

[0104] The embodiment of the present invention provides a processing method, device, electronic device and computer-readable storage medium for generating a MR-TADF molecular library; the present invention uses a preset benzene ring structure as an initial molecular skeleton, and performs molecular skeleton deduction based on the initial molecular skeleton to obtain a corresponding molecular skeleton library, and performs heteroatom substitution and hydrogen atom addition processing on the molecular skeleton in the molecular skeleton library to obtain a corresponding pre-selected molecular library, and screens the molecular structure of the pre-selected molecular library based on the quantum chemical properties of the molecule (excitation energy, reorganization energy, transition dipole moment, singlet-triplet energy level difference) to obtain the corresponding MR-TADF molecular library. Through the present invention, a molecular database with a large number of MR-TADF molecular structures can be constructed, and in the construction process, human experience interference can be eliminated, and a large number of molecular structures of different types and different structural characteristics can be deduced based on a series of combinations, thereby effectively increasing the number of MR-TADF molecular species and molecular structures. BRIEF DESCRIPTION OF THE DRAWINGS

[0105] Figure 1 A schematic diagram of a processing method for generating a MR-TADF molecular library provided in Example 1 of the present invention;

[0106] Figure 2 A module structure diagram of a processing device for generating a MR-TADF molecular library provided in Example 2 of the present invention;

[0107] Figure 3 A schematic diagram of the structure of an electronic device provided in Embodiment 3 of the present invention. DETAILED DESCRIPTION

[0108] In order to make the purpose, technical solution and advantages of the present invention clearer, the present invention will be further described in detail below in conjunction with the accompanying drawings. Obviously, the described embodiments are only part of the embodiments of the present invention, rather than all the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0109] Embodiment 1 of the present invention provides a processing method for generating a MR-TADF molecular library, such as Figure 1 As shown in the schematic diagram of a processing method for generating a MR-TADF molecular library provided in Example 1 of the present invention, the method mainly comprises the following steps:

[0110] Step 1, using the preset benzene ring structure as the initial molecular skeleton;

[0111] The initial molecular skeleton corresponds to an initial skeleton number; the initial molecular skeleton includes an initial skeleton ring structure set, an initial skeleton atom set and an initial skeleton atom bond set;

[0112] Here, the embodiments of the present invention mention that the initial molecular skeleton, molecular skeleton structure, pre-selected molecular structure, MR-TADF molecular structure, etc. are all examples of a molecular structure object. The characteristics of these molecular structure objects are all composed of the ring structure objects, atomic objects and atomic bond objects inside them. For the convenience of understanding, the three types of set objects, namely, ring structure set, atom set and atomic bond set, are specifically used to summarize the characteristics of each molecular structure object, such as the initial skeleton ring structure set, initial skeleton atom set and initial skeleton atomic bond set of the initial molecular skeleton, the skeleton ring structure set, skeleton atom set and skeleton atomic bond set of the molecular skeleton structure, the molecular ring structure set, molecular atom set and molecular atomic bond set of the pre-selected molecular structure, etc.; and the specific embodiment of the molecular structure object and its corresponding three types of set objects (ring structure set, atom set, atomic bond set) has many ways, such as, one-dimensional molecular sequence data object or data file, two-dimensional molecular structure topology data object or data file, three-dimensional molecular structure data object or data file, etc., which can be selected based on the specific implementation scheme;

[0113] 1) The initial skeleton ring structure set consists of a preset benzene ring structure; the preset benzene ring structure corresponds to a ring number and a ring structure type; the ring structure type of the preset benzene ring structure is a conjugated benzene ring type;

[0114] Here, the preset benzene ring structure of the embodiment of the present invention is a conventional conjugated benzene ring, which is a six-membered ring structure connected by six carbon atoms, and the angle between the two carbon atoms is 120°; it should be noted that each molecular structure / ring structure / atom / atomic bond object in the embodiment of the present invention has a corresponding number, such as: molecular skeleton, molecular skeleton structure, pre-selected molecular structure, MR-TADF molecular structure and other objects each correspond to a skeleton / molecule number, non-conjugated five-membered / six-membered / seven-membered ring structure and conjugated benzene ring structure objects each correspond to a ring number, various types of atomic objects each correspond to an atom number, and various types of atomic bond objects each correspond to a bond number; each ring structure object in the embodiment of the present invention each corresponds to a ring structure type, and the ring structure type includes a non-conjugated five-membered ring type, a non-conjugated six-membered ring type, a non-conjugated seven-membered ring type and a conjugated benzene ring type;

[0115] 2) The initial skeleton atom set includes six carbon atoms;

[0116] The atomic properties of a carbon atom include the carbon atom number, the carbon atom hybridization type, the carbon atom bonding type, the carbon atom ring number and the carbon atom three-dimensional coordinates; the carbon atom number is the unique atomic number of the current carbon atom; the carbon atom hybridization type includes the SP2 type and the SP3 type; the carbon atom bonding type includes the C2 type and the C3 type, the C2 type indicates that the current carbon atom is bonded to two other carbon atoms, and the C3 type indicates that the current carbon atom is bonded to three other carbon atoms; the carbon atom ring number is the ring number set of all ring structures where the current carbon atom is located, and the ring number set consists of one or more ring numbers; the carbon atom three-dimensional coordinates are the atomic three-dimensional coordinates of the current carbon atom; the carbon atom hybridization type of each carbon atom in the initial skeleton atom set is the SP2 type, the carbon atom bonding type is the C2 type, and the ring number set of the carbon atom ring number only includes the ring number of the preset benzene ring structure;

[0117] The carbon atom hybridization type of each carbon atom in the initial skeleton atom set of the embodiment of the present invention is SP2 type, the atom bonding type is C2 type, and the ring number set of the carbon atom belonging to the ring number only includes the ring number of the preset benzene ring structure;

[0118] Here, the atomic properties of various atomic objects in the embodiment of the present invention are constructed by a unified attribute template based on the characteristic properties of the atom such as chemistry / physics / quantum mechanics / spatial structure, which include not only the atomic element (or atomic chemical element type), atomic number, atomic hybridization type, atomic bonding type, atomic ring number, atomic three-dimensional coordinates, etc., but also many other default conventional properties such as atomic radius, atomic mass, atomic charge number, atomic molecule / electron orbital, etc. In order to simplify the description content, the embodiment of the present invention specifically only describes some key properties of each element atomic object, such as carbon atom, heteroatom (atoms of other elements other than carbon or hydrogen), and hydrogen atom; for carbon atom, its key properties closely related to the steps of the embodiment of the present invention include at least carbon atom number, carbon atom heteroatom, etc. The key attributes closely related to the steps of the embodiments of the present invention for various heteroatoms include at least the attributes such as the heteroatom element type, the heteroatom electron donor and acceptor type, the heteroatom number, the heteroatom ring number and the heteroatom three-dimensional coordinates. For hydrogen atoms, the key attributes closely related to the steps of the embodiments of the present invention include at least the attributes such as the hydrogen atom number, the hydrogen atom ring number and the hydrogen atom three-dimensional coordinates. Although the key attributes of these three types of atoms are different, the unified attributes include at least the atom number, the atom ring number and the atom three-dimensional coordinates. Based on these three types of attributes and / or the default conventional attributes (such as atomic radius, atomic mass, etc.), the spatial position and chemical structure position of the corresponding atom can be clearly defined.

[0119] 3) the initial skeleton atomic bond set includes a plurality of initial skeleton atomic bonds;

[0120] Each initial skeleton atomic bond corresponds to an atomic bond number; each initial skeleton atomic bond includes a pair of first bond head atoms and first bond tail atoms; the first bond head atom and the first bond tail atom each correspond to a carbon atom;

[0121] Here, the atomic bond properties of various atomic bond objects in the embodiment of the present invention are constructed through a unified property template based on the characteristic properties of the atomic bond such as chemistry / physics / quantum mechanics / spatial structure, which includes not only the bond head-bond tail atoms (or the bond head-bond tail atom numbers), but also many other default conventional properties such as atomic bond type, atomic bond length, atomic bond direction, adjacent atomic bond index, adjacent atomic bond angle, etc. Because most of these other default conventional properties can be clarified one by one under the premise of known bond head-bond tail atoms, the embodiment of the present invention specifically only describes the key properties of each atomic bond object, namely the bond head-bond tail atoms (or the bond head-bond tail atom numbers) to simplify the description content. Based on this pair of bond head-bond tail atoms and the properties of the corresponding atomic objects, the spatial position and chemical structure position of the corresponding atomic bond can be clarified.

[0122] Step 2, performing molecular skeleton deduction based on the initial molecular skeleton to obtain a corresponding molecular skeleton library;

[0123] Wherein, the molecular skeleton library includes a plurality of first molecular skeleton structures; each first molecular skeleton structure corresponds to a first skeleton number; each first molecular skeleton structure includes a first skeleton ring structure set, a first skeleton atom set and a first skeleton atom bond set; the first skeleton ring structure set includes a plurality of first skeleton ring structures; each first skeleton ring structure corresponds to a ring number and a ring structure type; the first skeleton atom set includes a plurality of carbon atoms; the first skeleton atom bond set includes a plurality of first skeleton atom bonds; each first skeleton atom bond corresponds to an atom bond number; each first skeleton atom bond includes a pair of second bond head atoms and a second bond tail atom; the second bond head atom and the second bond tail atom each correspond to a carbon atom;

[0124] Here, each first molecular skeleton structure generated in the molecular skeleton library of the embodiment of the present invention is a rigid skeleton structure composed of a conjugated benzene ring and a non-conjugated five / six / seven-membered ring, and the atoms on the structure are all carbon atoms; the molecular skeleton library is empty before the deduction, and is filled by the step-by-step deduction of the current step 2; the molecular skeleton deduction process of the current step 2 is a multi-cycle skeleton growth process, and the number of cycles is determined by a preset maximum counter threshold; in each cycle, each skeleton in a skeleton set is used as a reference, and when the current round is an odd number, the growth boundary for growing a non-conjugated five / six / seven-membered ring, that is, the first growth boundary, is located from the current reference skeleton, and up to three new first molecular skeletons are deduced based on each first growth boundary. The framework structure is obtained, and all the first molecular skeleton structures deduced from all the first growth boundaries are stored in the molecular skeleton library, and when the current round is an even number, the growth boundary for growing conjugated benzene rings, i.e., the second growth boundary, is located from the current reference skeleton, and a new first molecular skeleton structure is deduced based on each second growth boundary, and all the first molecular skeleton structures deduced from all the second growth boundaries are stored in the molecular skeleton library, and all the deduced skeletons generated in this round are formed into a new skeleton set and brought into the next cycle process to continue deducing, until the total number of rounds exceeds the maximum counter threshold; it can be seen that the deduction processing method according to the current step 2 can make the number of molecular skeletons in the molecular skeleton library grow exponentially, thereby obtaining a large number of MR-TADF molecular core skeletons;

[0125] The processing steps of the current step 2 specifically include:

[0126] Specifically comprising: step 2-1, taking the initial molecular skeleton as the corresponding first skeleton; and forming a corresponding first skeleton set from the first skeleton;

[0127] The first skeleton set is composed of one or more first skeletons; the first skeleton includes a first ring structure set, a first atom set and a first atomic bond set; the first ring structure set includes one or more first ring structures; the first atom set includes a plurality of carbon atoms; the first atomic bond set includes a plurality of first atomic bonds, each of which includes a pair of bond head and bond tail atoms; the bond head and bond tail atoms each correspond to a carbon atom;

[0128] Step 2-2, initializing the first counter to 1; initializing the first molecular skeleton structure set to be empty; and taking the first first skeleton of the first skeleton set as the corresponding current skeleton;

[0129] Here, the first counter is used to process the large cycle round. It can be known from the subsequent steps that it will be compared with the preset maximum counter threshold to determine whether to continue the next cycle process;

[0130] Step 2-3, taking the first ring structure set, the first atom set and the first atomic bond set of the current skeleton as the corresponding current ring structure set, the current atom set and the current atomic bond set;

[0131] Step 2-4, identifying the parity of the first counter;

[0132] Step 2-5, if the first counter is an odd number, performing non-conjugated ring growth according to the current ring structure set, the current atom set and the current atomic bond set of the current skeleton to obtain a corresponding first growth skeleton set;

[0133] Wherein, the first growth skeleton set includes a plurality of first molecular skeleton structures;

[0134] Specifically, it includes: step 2-5-1, recording the carbon atom with a carbon atom bonding type of C2 in the current atom set as the corresponding vertex carbon atom; and identifying the atomic bond lines between any two vertex carbon atoms without other vertex carbon atoms inserted in the middle in the current atomic bond set to obtain multiple vertex carbon atom lines;

[0135] Wherein, each vertex carbon atom connection line is composed of one first atomic bond or is formed by connecting multiple first atomic bonds in sequence end to end; among the multiple carbon atoms connected in sequence on each vertex carbon atom connection line, only the first and last carbon atoms are vertex carbon atoms;

[0136] Step 2-5-2, counting the total number of carbon atoms on each vertex carbon atom line to obtain the corresponding total number of carbon atoms in the line; deleting the vertex carbon atom lines with a total number of carbon atoms in the line less than 2 or greater than 5; and taking the remaining vertex carbon atom lines as a corresponding first growth boundary;

[0137] Step 2-5-3, based on the preset non-conjugated five-membered / six-membered / seven-membered ring chemical rationality evaluation rules, the rationality of growing a non-conjugated five-membered / six-membered / seven-membered ring outward on each first growth boundary is evaluated to obtain a corresponding first evaluation result; and the first growth boundaries whose five-membered, six-membered, and seven-membered ring evaluation results are all non-growable are deleted; and a corresponding first boundary ring type set is set for each remaining first growth boundary based on its corresponding first evaluation result;

[0138] Among them, the first evaluation result includes a five-membered ring evaluation result, a six-membered ring evaluation result and a seven-membered ring evaluation result, and the five-membered ring evaluation results, the six-membered ring evaluation results and the seven-membered ring evaluation results all include two types of evaluation values: growable and non-growable; the first boundary ring type set is composed of some or all types of non-conjugated five-membered ring types, non-conjugated six-membered ring types and non-conjugated seven-membered ring types; if the five-membered ring evaluation result in the first evaluation result is growable, the corresponding first boundary ring type set contains non-conjugated five-membered ring types, if the six-membered ring evaluation result in the first evaluation result is growable, the corresponding first boundary ring type set contains non-conjugated six-membered ring types, and if the seven-membered ring evaluation result in the first evaluation result is growable, the corresponding first boundary ring type set contains non-conjugated seven-membered ring types;

[0139] Here, the processing process of locating the growth boundary for growing a non-conjugated five-membered ring / six-membered ring on the current reference skeleton, i.e., the current skeleton, is completed by step 2-5-1 (2, 3). The embodiment of the present invention has the following provisions for the growth boundary for growing a non-conjugated five-membered ring / six-membered ring:

[0140] 1) The bonding modes of the starting and ending carbon atoms of the growth boundary are all C2 type, and the bonding modes of the non-starting and ending carbon atoms are all C3 type; this provision is achieved by selecting the vertex carbon atom connection in step 2-5-1;

[0141] 2) The number of carbon atoms on the growth boundary is between 2 and 5; this provision is achieved by screening the vertex carbon atom lines based on the total number of carbon atoms in step 2-5-2;

[0142] 3) The growth boundary must match the chemical rationality of the non-conjugated five-membered / six-membered / seven-membered ring; this provision is implemented by evaluating the chemical rationality of the first growth boundary based on the preset non-conjugated five-membered / six-membered / seven-membered ring chemical rationality evaluation rule in step 2-5-3; the non-conjugated five-membered / six-membered / seven-membered ring chemical rationality evaluation rule here is an evaluation rule pre-formulated based on the chemical structure characteristics of the known non-conjugated five-membered / six-membered / seven-membered ring, through which the feasibility of growing a non-conjugated five-membered ring, six-membered ring or seven-membered ring on any first growth boundary can be evaluated based on the attribute information of atoms and atomic bonds of the first growth boundary. If feasible, the corresponding five-membered, six-membered or seven-membered ring evaluation result will be set as growable, and if not feasible, the corresponding five-membered, six-membered or seven-membered ring evaluation result will be set as non-growable;

[0143] Step 2-5-4, taking the first first growth boundary as the corresponding current growth boundary;

[0144] Step 2-5-5, if the first boundary ring type set of the current growth boundary contains a non-conjugated five-membered ring type, the current ring type is set to a non-conjugated five-membered ring type; and a non-conjugated five-membered ring structure is grown on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and a new first molecular skeleton structure is generated based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton;

[0145] Step 2-5-6, if the first boundary ring type set of the current growth boundary contains a non-conjugated six-membered ring type, the current ring type is set to a non-conjugated six-membered ring type; and a non-conjugated six-membered ring structure is grown on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and a new first molecular skeleton structure is generated based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton;

[0146] Step 2-5-7, if the first boundary ring type set of the current growth boundary contains a non-conjugated seven-membered ring type, the current ring type is set to a non-conjugated seven-membered ring type; and a non-conjugated seven-membered ring structure is grown on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and a new first molecular skeleton structure is generated based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton;

[0147] Step 2-5-8, identifying whether the current growth boundary is the last first growth boundary; if so, go to step 2-5-9; if not, take the next first growth boundary as the new current growth boundary and return to step 2-5-5;

[0148] Step 2-5-9, forming a corresponding first growth skeleton set from all the obtained first molecular skeleton structures;

[0149] Step 2-6, if the first counter is an even number, performing conjugated benzene ring growth according to the current ring structure set, the current atom set and the current atomic bond set of the current skeleton to obtain a corresponding first growth skeleton set;

[0150] Specifically comprising: step 2-6-1, recording the carbon atom with a carbon atom bonding type of C2 in the current atom set as the corresponding vertex carbon atom; and taking the first atomic bond of each of the bond head and bond tail atoms in the current atomic bond set corresponding to a vertex carbon atom as the corresponding vertex carbon atom connection line; and taking each vertex carbon atom connection line as a corresponding second growth boundary;

[0151] Here, the embodiment of the present invention has the following provisions for the growth boundary for growing conjugated benzene rings, i.e., the second growth boundary:

[0152] 1) Number of carbon atoms on the boundary = 2;

[0153] This provision is achieved by selecting the vertex carbon atom connection line in step 2-6-1;

[0154] 2) The bonding types of the starting and ending carbon atoms at the boundary are both C2 type;

[0155] This provision is achieved by the selection of the vertex carbon atom in step 2-6-1;

[0156] Step 2-6-2, taking the first second growth boundary as the corresponding current growth boundary;

[0157] Step 2-6-3, setting the current ring type to a conjugated benzene ring type; and growing a conjugated benzene ring structure on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and generating a new first molecular skeleton structure based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton;

[0158] Step 2-6-4, identifying whether the current growth boundary is the last second growth boundary; if so, go to step 2-6-5; if not, take the next second growth boundary as the new current growth boundary and return to step 2-6-3;

[0159] Step 2-6-5, forming a corresponding first growth skeleton set from all the obtained first molecular skeleton structures;

[0160] Step 2-7, calculating the system energy of each first molecular skeleton structure of the first growth skeleton set to obtain the corresponding first system energy; and clustering all the obtained first system energies based on the preset minimum system energy difference to obtain one or more first system energy sets; and calculating the mean of all the first system energies of each first system energy set to obtain the corresponding first average system energy; and in each first system energy set, deleting the first system energy with the smallest absolute value of the energy difference with the corresponding first average system energy, and recording the first molecular skeleton structures corresponding to the remaining first system energies as corresponding repeated skeleton structures; and deleting all repeated skeleton structures;

[0161] Among them, the absolute value of the energy difference between any two first system energies in the first system energy set does not exceed the minimum system energy difference;

[0162] Here, the preset minimum system energy difference is a preset energy parameter; here, there may be skeleton structures with repeated structures in the first growth skeleton set obtained by the aforementioned steps 2-5 or 2-6, so the embodiment of the present invention removes repeated first molecular skeleton structures through the current step 2-7; the specific processing method is to use the minimum system energy difference as a reference, group a group of multiple first molecular skeleton structures whose energy differences are less than the threshold into one category, and calculate the average system energy of each category of the collection, and retain the first molecular skeleton structure whose molecular structure system energy is closest to the average system energy in each category, and delete the remaining skeletons as repeated skeleton structures;

[0163] Step 2-8, identifying whether the first counter has exceeded a preset symmetry check starting counter threshold; if it has exceeded, evaluating the structural symmetry of each remaining first molecular skeleton structure in the first growth skeleton set based on a preset molecular structure symmetry evaluation rule to obtain a corresponding first symmetry evaluation result; and deleting the first molecular skeleton structure whose first symmetry evaluation result is asymmetric;

[0164] The first symmetry assessment results include symmetry and asymmetry;

[0165] Here, the symmetry check starting counter threshold is a preset counter threshold; the embodiment of the present invention expects that the molecular structure in the MR-TADF molecular library finally produced can play a good auxiliary role in the research and development, production and preparation, and stable application of molecular materials, which requires that the first molecular skeleton structure stored in the molecular skeleton library has good synthesizability, and the higher the complexity and the lower the symmetry of the molecular skeleton structure, the lower the corresponding synthesizability, and the auxiliary value of this type of molecular skeleton structure to the research and development, production and preparation, and stable application of molecular materials is also very low; therefore, the embodiment of the present invention will perform a round of screening on the obtained first molecular skeleton structure through the current steps 2-8, that is, based on the preset molecular structure symmetry evaluation rules, the structures of the remaining first molecular skeleton structures are screened. The molecular structure symmetry is evaluated. The molecular structure symmetry evaluation rule is a pre-set evaluation rule. This rule can be set based on the known molecular structure symmetry characteristics and will not be described in detail here. The evaluation result obtained by this rule, that is, the first symmetry evaluation result, will issue two types of evaluation conclusions: symmetric or asymmetric. If it is asymmetric, the corresponding first molecular skeleton structure will be regarded as a skeleton structure with poor symmetry and deleted. In addition, it can be found from the above steps 2-5 or 2-6 that the number of molecular skeletons deduced by the deduction processing method of the embodiment of the present invention will increase exponentially. When deducing based on each benchmark skeleton, that is, the current skeleton, using the molecular structure symmetry as a reference for skeleton screening can also effectively reduce the calculation risk of exponential explosion and achieve the purpose of improving calculation efficiency.

[0166] Step 2-9, adding all remaining first molecular skeleton structures in the first growth skeleton set to the first molecular skeleton structure set and the molecular skeleton library respectively;

[0167] Step 2-10, identifying whether the current skeleton is the last first skeleton of the first skeleton set; if so, go to step 2-11; if not, take the next first skeleton in the first skeleton set as the new current skeleton, and return to step 2-3;

[0168] Step 2-11, clearing the first skeleton set; and re-adding each first molecular skeleton structure in the first molecular skeleton structure set as a new first skeleton to the first skeleton set; and clearing the first molecular skeleton structure set;

[0169] Step 2-12, add 1 to the first counter; and identify whether the first counter after adding 1 has exceeded the preset maximum counter threshold; if not, use the first first skeleton of the first skeleton set as the new current skeleton and return to step 2-3; if it has exceeded, end this deduction.

[0170] It should be noted that in the above step 2, the following processing flow is executed multiple times: a new first molecular skeleton structure is generated based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton, and the process is further described here. In an embodiment of the present invention, a new first molecular skeleton structure is generated based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton, specifically including:

[0171] Step A1, assigning a unique ring number to the current newly added ring structure, and setting the ring structure type of the current newly added ring structure to the current ring type;

[0172] Step A2, configuring the atomic properties of each first newly added carbon atom in the current newly added ring structure, specifically: setting a unique carbon atom number for each first newly added carbon atom; and when the current ring type is not a conjugated benzene ring type, setting the carbon atom hybridization type and carbon atom bonding type of each first newly added carbon atom to the corresponding SP3 type and C2 type; and when the current ring type is a conjugated benzene ring type, setting the carbon atom hybridization type and carbon atom bonding type of each first newly added carbon atom to the corresponding SP2 type and C2 type; and adding the ring number of the current newly added ring structure to the ring number set of each first newly added carbon atom; and calculating and setting the carbon atom three-dimensional coordinates of each first newly added carbon atom based on the carbon atom three-dimensional coordinates of the two vertex carbon atoms of the current growth boundary;

[0173] Here, the current newly added ring structures grown on the first growth boundary are all non-conjugated ring structures, so the hybridization type of the newly added carbon atoms is set to the corresponding SP3 type; the current newly added ring structures grown on the second growth boundary are all conjugated benzene ring structures, so the hybridization type of the newly added carbon atoms is set to the corresponding SP2 type; when the atomic properties inside any ring structure are known and the coordinates of at least two atoms on the ring structure are known, the coordinates of other atoms on the ring structure can be calculated, so the embodiment of the present invention calculates and sets the carbon atom three-dimensional coordinates of other newly added carbon atoms based on the carbon atom three-dimensional coordinates of the two vertex carbon atoms of the current newly added ring structure;

[0174] Step A3, adding the ring number of the newly added ring structure to the ring number set of the two vertex carbon atoms of the current growth boundary; and resetting the carbon atom hybridization type and carbon atom bonding type of the two vertex carbon atoms of the current growth boundary to the corresponding SP2 type and C3 type;

[0175] Step A4, configuring the bond head and bond tail atoms of each first newly added atomic bond of the current newly added ring structure based on the bonding connection relationship of all carbon atoms in the current newly added ring structure;

[0176] Step A5, the current ring structure set of the current skeleton and the current newly added ring structure form a corresponding first skeleton ring structure set; and the current atom set of the current skeleton and all the first newly added carbon atoms of the current newly added ring structure form a corresponding first skeleton atom set; and the current atomic bond set of the current skeleton and all the first newly added atomic bonds of the current newly added ring structure form a corresponding first skeleton atom bond set; and the first skeleton ring structure set, the first skeleton atom set and the first skeleton atom bond set obtained this time form a new first molecular skeleton structure; and a corresponding first skeleton number is assigned to the first molecular skeleton structure.

[0177] Step 3, performing heteroatom substitution and hydrogen atom addition processing on the molecular skeleton in the molecular skeleton library to obtain the corresponding pre-selected molecular library;

[0178] Wherein, the preselected molecular library includes a plurality of first preselected molecular structures;

[0179] Each first preselected molecular structure corresponds to a first molecular number; each first preselected molecular structure includes a first molecular ring structure set, a first molecular atom set and a first molecular atomic bond set; the first molecular ring structure set includes multiple first molecular ring structures; each first molecular ring structure corresponds to a ring number and a ring structure type; the first molecular atom set is composed of multiple carbon atoms and / or heteroatoms and / or hydrogen atoms; the first molecular atomic bond set includes multiple first molecular atomic bonds; each first molecular atomic bond corresponds to an atomic bond number; each first molecular atomic bond includes a pair of third bond head atoms and third bond tail atoms; the third bond head atom and the third bond tail atom each correspond to a carbon atom, a heteroatom or a hydrogen atom;

[0180] The atomic properties of heteroatoms include heteroatom element type, heteroatom electron donor and acceptor type, heteroatom number, heteroatom belonging ring number and heteroatom three-dimensional coordinates; heteroatom element types include nitrogen atoms, oxygen atoms, sulfur atoms, selenium atoms, boron atoms, carbon atoms with one oxygen atom bond, and sulfur atoms with two oxygen atom bonds; heteroatom electron donor and acceptor types include electron donor type and electron acceptor type; heteroatom number is the unique atom number of the current heteroatom; heteroatom belonging ring number is the ring number set of the ring structure where the current heteroatom is located; heteroatom element types of heteroatoms whose heteroatom electron donor and acceptor type is electron donor type can only include nitrogen atoms, oxygen atoms, sulfur atoms, and selenium atoms; heteroatom element types of heteroatoms whose heteroatom electron donor and acceptor type is electron acceptor type can only include boron atoms, carbon atoms with one oxygen atom bond, and sulfur atoms with two oxygen atom bonds;

[0181] The atomic properties of hydrogen atoms include hydrogen atom number, hydrogen atom belonging ring number and hydrogen atom three-dimensional coordinates; hydrogen atom number is the unique atomic number of the current hydrogen atom; hydrogen atom belonging ring number is the ring number set of the ring structure where the current hydrogen atom is located, and the ring number set of hydrogen atom belonging ring number only includes one ring number;

[0182] Here, the current step 3 will obtain the core structure of the MR-TADF molecule by performing heteroatom substitution on the non-conjugated carbon atoms (hybridization type is SP3) of each first molecular skeleton structure in the core skeleton, i.e., the molecular skeleton library, and close the peripheral dangling bonds of the obtained MR-TADF molecular core structure by adding hydrogen atoms; the pre-selected molecular library of the embodiment of the present invention is empty before performing heteroatom substitution and hydrogen atom addition on the molecular skeleton in the molecular skeleton library;

[0183] The processing steps of the current step 3 specifically include:

[0184] Step 31, a first heteroatom type set is formed by all heteroatom element types; and a second heteroatom type set is formed by boron atoms and nitrogen atoms;

[0185] Here, the first heteroatom type set is {nitrogen atom, oxygen atom, sulfur atom, selenium atom, boron atom, carbon atom with one oxygen atom bond, sulfur atom with two oxygen atom bonds}, and the second heteroatom type set is {boron atom, nitrogen atom}; the first heteroatom type set is a heteroatom selection range for replacing carbon atoms with a carbon atom bonding type of C2 type, and the second heteroatom type set is a heteroatom selection range for replacing carbon atoms with a carbon atom bonding type of C3 type; conventionally, the human thinking inertia influenced by expert experience and chemical intuition defaults to only nitrogen atoms and boron atoms as commonly used heteroatom element types, and the embodiment of the present invention achieves the purpose of getting rid of the constraints of human thinking inertia and fully exploring new structure types by expanding the heteroatom element types;

[0186] Step 32, taking the first molecular skeleton structure in the molecular skeleton library as the corresponding current molecular skeleton;

[0187] Step 33, recording the carbon atoms whose carbon atom hybridization type is SP3 and whose carbon atom bonding type is C2 in the first skeleton atom set of the current molecular skeleton as corresponding C2 target atoms; recording the carbon atoms whose carbon atom hybridization type is SP3 and whose carbon atom bonding type is C3 in the current molecular skeleton as corresponding C3 target atoms; and respectively counting the total number of C2 target atoms and C3 target atoms to obtain the corresponding total number H and total number K;

[0188] It should be noted that in order to avoid excessive calculation costs due to too many combinations of heteroatom replacement schemes, the embodiment of the present invention makes the following provisions for heteroatom replacement operations:

[0189] 1) Heteroatoms only replace sp3 hybridized carbon atoms;

[0190] 2) Consider the rationality of bonding: carbon atoms with a bonding type of C2 can be replaced by any type of heteroatom, and carbon atoms with a bonding type of C3 can only be replaced by boron or nitrogen atoms;

[0191] 3) Considering the amount of synthetic calculations: the maximum number of heteroatom species in the MR-TADF molecule is 3;

[0192] Step 34, under the premise that the types of heteroatom element types used for heteroatom substitution are limited to no more than three, a substitution combination for heteroatom substitution of H C2 target atoms by selecting at most three heteroatom element types from the first heteroatom type set and K C3 target atoms by selecting at most two heteroatom element types from the second heteroatom type set is identified to obtain a corresponding first substitution combination set;

[0193] Wherein, the first substitution combination set includes multiple first substitution combinations; the first substitution combination includes H C2-heteroatom substitution types and K C3-heteroatom substitution types; the C2-heteroatom substitution types correspond one-to-one to the C2 target atoms, and the C3-heteroatom substitution types correspond one-to-one to the C3 target atoms; each C2-heteroatom substitution type is a heteroatom element type in the first heteroatom type set; each C3-heteroatom substitution type is a heteroatom element type in the second heteroatom type set;

[0194] Step 35, taking the first skeleton ring structure set, the first skeleton atom set and the first skeleton atom bond set of the current molecular skeleton as the corresponding current skeleton ring structure set, the current skeleton atom set and the current skeleton atom bond set;

[0195] Step 36, generating a corresponding first molecular ring structure based on each first skeleton ring structure of the current skeleton ring structure set, assigning a ring number to each first molecular ring structure, and setting the ring structure type of each first molecular ring structure to the ring structure type of the corresponding first skeleton ring structure; and forming a corresponding first molecular ring structure set from all the obtained first molecular ring structures;

[0196] Step 37, based on each first substitution combination of the first substitution combination set, the current skeleton atom set is subjected to heteroatom substitution processing to obtain a corresponding second atom set, specifically:

[0197] Step 371, performing atom set replication on the current skeleton atom set to obtain a corresponding second atom set;

[0198] Step 372, in the second atom set, performing atomic substitution on the C2 target atom corresponding to the current type based on the corresponding atom of each C2-heteroatom substitution type of the current first substitution combination, and performing atomic substitution on the C3 target atom corresponding to the current type based on the corresponding atom of each C3-heteroatom substitution type;

[0199] Step 373, in the second atom set, the heteroatom element type of each newly added heteroatom is set to the corresponding C2-heteroatom substitution type or C3-heteroatom substitution type, and the heteroatom number, heteroatom ring number and heteroatom three-dimensional coordinates of each newly added heteroatom are set to the carbon atom number, carbon atom ring number and carbon atom three-dimensional coordinates of the corresponding C2 target atom or C3 target atom;

[0200] Step 374, in the second atom set, the heteroatom element type of each newly added heteroatom is identified; if the current heteroatom element type is a nitrogen atom, an oxygen atom, a sulfur atom or a selenium atom, the heteroatom electron donor type of the currently added heteroatom is set to an electron donor type; if the current heteroatom element type is a boron atom, a carbon atom with one oxygen atom bond or a sulfur atom with two oxygen atom bonds, the heteroatom electron donor type of the currently added heteroatom is set to an electron acceptor type;

[0201] Step 38, performing hydrogen atom addition processing according to the current skeleton atom bond set and each second atom set, specifically:

[0202] Step 381, performing atomic bond set replication on the current skeleton atomic bond set to obtain a corresponding second atomic bond set;

[0203] Step 382, ​​updating the atomic correspondence relationship of each newly added heteroatom in the current second atomic set to the corresponding first skeleton atomic bond in the second atomic bond set;

[0204] Step 383, the first skeleton atomic bonds in which the second bond head atom and the second bond tail atom in the updated second atomic bond set are both newly added heteroatoms and the heteroatom electron donor and acceptor types of the two newly added heteroatoms are the same are recorded as corresponding first-class bonds, and the total number of the first-class bonds is counted to obtain the corresponding total number of the first-class bonds;

[0205] Step 384, taking the dangling bonds in the second atomic bond set as corresponding second-class bonds, and counting the total number of the second-class bonds to obtain the corresponding total number of the second-class bonds;

[0206] Step 385, when the total number of the first type of bonds is greater than 0, the current second atom set and the second atom bond set are deleted;

[0207] Step 386, when the total number of the first and second type bonds are both equal to 0, the current second atom set and the second atomic bond set are used as the corresponding first molecular atom set and the first molecular atomic bond set, and the respective belonging ring numbers in the first molecular atom set and the first molecular atomic bond set are reset based on the first molecular ring structure set, and after the reset, the first molecular ring structure set and the first molecular atom set and the first molecular atomic bond set form a corresponding first pre-selected molecular structure, and a corresponding first molecule number is assigned to the current first pre-selected molecular structure;

[0208] Step 387, when the total number of first-class bonds is equal to 0 and the total number of second-class bonds is greater than 0, all dangling bonds are closed by adding hydrogen atoms, and in the process of closing the dangling bonds, a corresponding hydrogen atom number is assigned to each newly added hydrogen atom, and the hydrogen atom belonging ring number of each newly added hydrogen atom is set to the ring number of the first skeleton ring structure corresponding to the dangling bond closed by the current hydrogen atom, and the hydrogen atom three-dimensional coordinates of each newly added hydrogen atom are set to the adding position coordinates of the current hydrogen atom, and after all dangling bonds are closed, all added hydrogen atoms are added to the current second atom set, and the newly added atomic bonds related to each newly added hydrogen atom are added to the current second atomic bond set as new first skeleton atomic bonds, and the updated second atom set and the second atomic bond set are used as the corresponding first molecular atom set and the first molecular atomic bond set, and the belonging ring numbers of each set of the first molecular atom set and the first molecular atomic bond set are reset based on the first molecular ring structure set, and after the reset, the first molecular ring structure set and the first molecular atom set and the first molecular atomic bond set form a corresponding first pre-selected molecular structure, and a corresponding first molecular number is assigned to the current first pre-selected molecular structure;

[0209] Step 39, storing all the first pre-selected molecular structures obtained into a pre-selected molecular library;

[0210] Step 40, identifying whether the current molecular skeleton is the last first molecular skeleton structure in the molecular skeleton library; if not, taking the next first molecular skeleton structure in the molecular skeleton library as the new current molecular skeleton and returning to step 33; if yes, ending this processing.

[0211] Here, in the above step 3, when performing heteroatom substitution and hydrogen atom addition processing on the molecular skeleton in the molecular skeleton library, the default is to process each first molecular skeleton structure in the molecular skeleton library one by one based on the sequential execution method used in the above steps 32 to 40; it should be noted that if there are sufficient computing power resources, a parallel method can also be adopted, that is, multiple first molecular skeleton structures in the molecular skeleton library can be processed simultaneously according to the processing flow of the above steps 33 to 39 until all the first molecular skeleton structures are processed.

[0212] Step 4, performing MR-TADF molecular screening on the molecular structure of the pre-selected molecular library to obtain the corresponding MR-TADF molecular library;

[0213] Specifically, it includes: using a preset quantum chemical calculation tool to calculate the excitation energy, reorganization energy and transition dipole moment of each first preselected molecular structure in the preselected molecular library between the S1 state and the S0 state to obtain the corresponding first excitation energy, first reorganization energy and first transition dipole moment; and using the quantum chemical calculation tool to calculate the energy level difference between the singlet state and the triplet state of each first preselected molecular structure to obtain the corresponding first energy level difference; and adding the first preselected molecular structure whose first excitation energy satisfies the preset excitation energy range, the first reorganization energy satisfies the preset reorganization energy range, the first transition dipole moment satisfies the preset dipole moment range and the first energy level difference satisfies the preset energy level difference range as the corresponding MR-TADF molecular structure to the MR-TADF molecular library.

[0214] Here, the quantum chemical calculation tool is a pre-set tool interface, software / hardware module, system, server, platform and cloud platform for implementing quantum chemical calculations; the quantum chemical calculation tool can perform a series of quantum chemical calculations on the input molecular structure, such as excitation energy, reorganization energy, transition dipole moment and singlet-triplet energy level difference; and the excitation energy range, reorganization energy range, dipole moment range and energy level difference range are four pre-set excitation energy / reorganization energy / transition dipole moment / singlet-triplet energy level difference thresholds or threshold intervals for identifying the rationality of excitation energy, reorganization energy, transition dipole moment and singlet-triplet energy level difference; as can be seen from the foregoing, the implementation of the present invention For example, it is expected that the molecular structure in the final MR-TADF molecular library can play a good auxiliary role in the research and development, production preparation and stable application of molecular materials. Therefore, after obtaining the pre-selected molecular library, it is necessary to further screen the various first pre-selected molecular structures within it before exporting them to the MR-TADF molecular library. The specific screening method is to identify whether the excitation energy, reorganization energy, transition dipole moment and singlet-triplet energy level difference of each pre-selected molecular structure can meet the set requirements and only export the pre-selected molecular structures that can fully meet the set requirements of excitation energy, reorganization energy, transition dipole moment and singlet-triplet energy level difference to the MR-TADF molecular library.

[0215] Figure 2 The module structure diagram of a processing device for generating a MR-TADF molecular library provided in the second embodiment of the present invention, the device is a terminal device or server that implements the aforementioned method embodiment, and can also be a device that enables the aforementioned terminal device or server to implement the aforementioned method embodiment, for example, the device can be a device or chip system of the aforementioned terminal device or server. Figure 2As shown, the device includes: an initial skeleton processing module 201, a molecular skeleton deduction module 202, a heteroatom substitution processing module 203 and a MR-TADF molecular screening module 204.

[0216] The initial skeleton processing module 201 is used to use the preset benzene ring structure as the initial molecular skeleton.

[0217] The molecular skeleton deduction module 202 is used to perform molecular skeleton deduction based on the initial molecular skeleton to obtain a corresponding molecular skeleton library.

[0218] The heteroatom substitution processing module 203 is used to perform heteroatom substitution and hydrogen atom addition processing on the molecular skeletons in the molecular skeleton library to obtain the corresponding pre-selected molecular library.

[0219] The MR-TADF molecular screening module 204 is used to perform MR-TADF molecular screening on the molecular structures of the pre-selected molecular library to obtain the corresponding MR-TADF molecular library.

[0220] An embodiment of the present invention provides a processing device for generating a MR-TADF molecular library, which can execute the method steps in the above method embodiment. Its implementation principle and technical effects are similar and will not be repeated here.

[0221] It should be noted that it should be understood that the division of the various modules of the above device is only a division of logical functions. In actual implementation, they can be fully or partially integrated into a physical entity, or they can be physically separated. And these modules can all be implemented in the form of software called by processing elements; they can also be all implemented in the form of hardware; some modules can also be implemented in the form of software called by processing elements, and some modules can be implemented in the form of hardware. For example, the initial skeleton processing module can be a separately established processing element, or it can be integrated in a chip of the above device. In addition, it can also be stored in the memory of the above device in the form of program code, and called and executed by a processing element of the above device. The function of the above-mentioned module is determined. The implementation of other modules is similar. In addition, these modules can be fully or partially integrated together, or they can be implemented independently. The processing element described here can be an integrated circuit with signal processing capabilities. In the implementation process, each step of the above method or each module above can be completed by an integrated logic circuit of hardware in the processor element or instructions in the form of software.

[0222] For example, the above modules may be one or more integrated circuits configured to implement the above methods, such as one or more application specific integrated circuits (ASIC), or one or more digital signal processors (DSP), or one or more field programmable gate arrays (FPGA). For another example, when a module above is implemented in the form of a processing element scheduling program code, the processing element may be a general-purpose processor, such as a central processing unit (CPU) or other processor that can call program code. For another example, these modules may be integrated together and implemented in the form of a system-on-a-chip (SOC).

[0223] In the above embodiments, all or part of the embodiments may be implemented by software, hardware, firmware or any combination thereof. When implemented by software, all or part of the embodiments may be implemented in the form of a computer program product. The computer program product includes one or more computer instructions. When the computer program instructions are loaded and executed on a computer, all or part of the processes or functions described in the above method embodiments are generated. The above computer may be a general-purpose computer, a special-purpose computer, a computer network, or other programmable devices. The above-mentioned computer instructions can be stored in a computer-readable storage medium, or transmitted from one computer-readable storage medium to another computer-readable storage medium. For example, the above-mentioned computer instructions can be transmitted from one website, computer, server or data center to another website, computer, server or data center through wired (such as coaxial cable, optical fiber, digital subscriber line (DSL)) or wireless (such as infrared, wireless, Bluetooth, microwave, etc.) methods. The above-mentioned computer-readable storage medium can be any available medium that can be accessed by a computer or a data storage device such as a server or data center that includes one or more available media integrated. The above-mentioned available medium can be a magnetic medium (such as a floppy disk, a hard disk, a tape), an optical medium (such as a DVD), or a semiconductor medium (such as a solid state disk (SSD)), etc.

[0224] Figure 3 This is a schematic diagram of the structure of an electronic device provided in Embodiment 3 of the present invention. The electronic device may be a terminal device or a server for implementing the method of the aforementioned embodiment, or may be a terminal device or a server for implementing the method of the aforementioned embodiment connected to the aforementioned terminal device or server. Figure 3As shown, the electronic device may include: a processor 301 (such as a CPU), a memory 302, and a transceiver 303; the transceiver 303 is coupled to the processor 301, and the processor 301 controls the transceiver 303. Various instructions may be stored in the memory 302 to complete various processing functions and implement the processing steps described in the aforementioned embodiment method. Preferably, the electronic device involved in the embodiment of the present invention also includes: a power supply 304, a system bus 305 and a communication port 306. The system bus 305 is used to realize the communication connection between components. The above-mentioned communication port 306 is used for connecting and communicating between the electronic device and other peripherals.

[0225] exist Figure 3 The system bus 305 mentioned in the figure can be a Peripheral Component Interconnect (PCI) bus or an Extended Industry Standard Architecture (EISA) bus, etc. The system bus can be divided into an address bus, a data bus, a control bus, etc. For ease of representation, only one thick line is used in the figure, but it does not mean that there is only one bus or one type of bus. The communication interface is used to realize the communication between the database access device and other devices (such as clients, read-write libraries, and read-only libraries). The memory may include random access memory (RAM), and may also include non-volatile memory (Non-Volatile Memory), such as at least one disk storage.

[0226] The above-mentioned processor can be a general-purpose processor, including a central processing unit CPU, a network processor (Network Processor, NP), a graphics processing unit (Graphics Processing Unit, GPU), etc.; it can also be a digital signal processor DSP, an application-specific integrated circuit ASIC, a field programmable gate array FPGA or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components.

[0227] It should be noted that an embodiment of the present invention further provides a computer-readable storage medium, in which instructions are stored. When the computer-readable storage medium is run on a computer, the computer executes the method and processing process provided in the above embodiments.

[0228] An embodiment of the present invention further provides a chip for executing instructions, wherein the chip is used to execute the processing steps described in the aforementioned method embodiment.

[0229] The embodiment of the present invention provides a processing method, device, electronic device and computer-readable storage medium for generating a MR-TADF molecular library; the present invention uses a preset benzene ring structure as an initial molecular skeleton, and performs molecular skeleton deduction based on the initial molecular skeleton to obtain a corresponding molecular skeleton library, and performs heteroatom substitution and hydrogen atom addition processing on the molecular skeleton in the molecular skeleton library to obtain a corresponding pre-selected molecular library, and screens the molecular structure of the pre-selected molecular library based on the quantum chemical properties of the molecule (excitation energy, reorganization energy, transition dipole moment, singlet-triplet energy level difference) to obtain the corresponding MR-TADF molecular library. Through the present invention, a molecular database with a large number of MR-TADF molecular structures can be constructed, and in the construction process, human experience interference can be eliminated, and a large number of molecular structures of different types and different structural characteristics can be deduced based on a series of combinations, thereby effectively increasing the number of MR-TADF molecular species and molecular structures.

[0230] The professionals should further realize that the units and algorithm steps of each example described in conjunction with the embodiments disclosed herein can be implemented by electronic hardware, computer software, or a combination of the two. In order to clearly illustrate the interchangeability of hardware and software, the composition and steps of each example have been generally described in the above description according to the function. Whether these functions are performed in hardware or software depends on the specific application and design constraints of the technical solution. Professionals and technicians can use different methods to implement the described functions for each specific application, but such implementation should not be considered to be beyond the scope of the present invention.

[0231] The steps of the method or algorithm described in conjunction with the embodiments disclosed herein may be implemented using hardware, a software module executed by a processor, or a combination of the two. The software module may be placed in a random access memory (RAM), a memory, a read-only memory (ROM), an electrically programmable ROM, an electrically erasable programmable ROM, a register, a hard disk, a removable disk, a CD-ROM, or any other form of storage medium known in the art.

[0232] The specific implementation methods described above further illustrate the objectives, technical solutions and beneficial effects of the present invention in detail. It should be understood that the above description is only a specific implementation method of the present invention and is not intended to limit the scope of protection of the present invention. Any modifications, equivalent substitutions, improvements, etc. made within the spirit and principles of the present invention should be included in the scope of protection of the present invention.

Claims

1. A processing method for generating a MR-TADF molecular library, characterized in that: The method comprises: The preset benzene ring structure is used as the initial molecular skeleton; Performing molecular skeleton deduction based on the initial molecular skeleton to obtain a corresponding molecular skeleton library; Performing heteroatom substitution and hydrogen atom addition processing on the molecular skeletons in the molecular skeleton library to obtain a corresponding pre-selected molecular library; The molecular structure of the preselected molecular library is subjected to MR-TADF molecular screening to obtain the corresponding MR-TADF molecular library.

2. The method for generating a MR-TADF molecular library according to claim 1, characterized in that: The initial molecular skeleton corresponds to an initial skeleton number; the initial molecular skeleton includes an initial skeleton ring structure set, an initial skeleton atom set and an initial skeleton atom bond set; The initial skeleton ring structure set consists of a preset benzene ring structure; the preset benzene ring structure corresponds to a ring number and a ring structure type; the ring structure types include a non-conjugated five-membered ring type, a non-conjugated six-membered ring type, a non-conjugated seven-membered ring type and a conjugated benzene ring type; the ring structure type of the preset benzene ring structure is a conjugated benzene ring type; The initial skeleton atom set includes six carbon atoms; the atomic properties of the carbon atoms include carbon atom number, carbon atom hybridization type, carbon atom bonding type, carbon atom ring number and carbon atom three-dimensional coordinates; the carbon atom number is the unique atomic number of the current carbon atom; the carbon atom hybridization type includes SP2 type and SP3 type; the carbon atom bonding type includes C2 type and C3 type, C2 type indicates that the current carbon atom is bonded to the other two carbon atoms, and C3 type indicates that the current carbon atom is bonded to the other three carbon atoms; the carbon atom ring number is the ring number set of all ring structures where the current carbon atom is located, and the ring number set consists of one or more ring numbers; the carbon atom three-dimensional coordinates are the atomic three-dimensional coordinates of the current carbon atom; the carbon atom hybridization type of each carbon atom in the initial skeleton atom set is SP2 type, the carbon atom bonding type is C2 type, and the ring number set of the carbon atom ring number only includes the ring number of the preset benzene ring structure; The initial skeleton atomic bond set includes a plurality of initial skeleton atomic bonds; each of the initial skeleton atomic bonds corresponds to an atomic bond number; each of the initial skeleton atomic bonds includes a pair of first bond head atoms and first bond tail atoms; each of the first bond head atoms and the first bond tail atoms corresponds to one of the carbon atoms; The molecular skeleton library includes a plurality of first molecular skeleton structures; Each of the first molecular skeleton structures corresponds to a first skeleton number; each of the first molecular skeleton structures includes a first skeleton ring structure set, a first skeleton atom set and a first skeleton atom bond set; The first skeleton ring structure set includes a plurality of first skeleton ring structures; each of the first skeleton ring structures corresponds to a ring number and a ring structure type; The first set of backbone atoms includes a plurality of the carbon atoms; The first skeleton atomic bond set includes a plurality of first skeleton atomic bonds; each of the first skeleton atomic bonds corresponds to one of the atomic bond numbers; each of the first skeleton atomic bonds includes a pair of second bond head atoms and second bond tail atoms; each of the second bond head atoms and the second bond tail atoms corresponds to one of the carbon atoms; The preselected molecular library includes a plurality of first preselected molecular structures; Each of the first preselected molecular structures corresponds to a first molecular number; each of the first preselected molecular structures includes a first molecular ring structure set, a first molecular atom set and a first molecular atom bond set; The first molecular ring structure set includes a plurality of first molecular ring structures; each of the first molecular ring structures corresponds to a ring number and a ring structure type; The first molecular atom set is composed of a plurality of the carbon atoms and / or heteroatoms and / or hydrogen atoms; The atomic properties of the heteroatom include the heteroatom element type, the heteroatom electron donor and acceptor type, the heteroatom number, the heteroatom belonging ring number and the heteroatom three-dimensional coordinates; the heteroatom element type includes nitrogen atom, oxygen atom, sulfur atom, selenium atom, boron atom, carbon atom with one oxygen atom bond, and sulfur atom with two oxygen atom bonds; the heteroatom electron donor and acceptor type includes electron donor type and electron acceptor type; the heteroatom number is the unique atom number of the current heteroatom; the heteroatom belonging ring number is the ring number set of the ring structure where the current heteroatom is located; the heteroatom element type of the heteroatom whose heteroatom electron donor and acceptor type is the electron donor type can only include nitrogen atom, oxygen atom, sulfur atom, and selenium atom; the heteroatom element type of the heteroatom whose heteroatom electron donor and acceptor type is the electron acceptor type can only include boron atom, carbon atom with one oxygen atom bond, and sulfur atom with two oxygen atom bonds; The atomic properties of the hydrogen atom include the hydrogen atom number, the hydrogen atom belonging ring number and the three-dimensional coordinates of the hydrogen atom; the hydrogen atom number is the unique atomic number of the current hydrogen atom; the hydrogen atom belonging ring number is the ring number set of the ring structure where the current hydrogen atom is located, and the ring number set of the hydrogen atom belonging ring number includes only one ring number; The first molecular atomic bond set includes multiple first molecular atomic bonds; each of the first molecular atomic bonds corresponds to an atomic bond number; each of the first molecular atomic bonds includes a pair of third bond head atoms and third bond tail atoms; the third bond head atom and the third bond tail atom each correspond to one of the carbon atom, the heteroatom or the hydrogen atom.

3. The method for generating a MR-TADF molecular library according to claim 2, characterized in that: The step of performing molecular skeleton deduction based on the initial molecular skeleton to obtain a corresponding molecular skeleton library specifically includes: Step 3-1, taking the initial molecular skeleton as the corresponding first skeleton; and forming a corresponding first skeleton set from the first skeleton; The first skeleton set is composed of one or more first skeletons; the first skeleton includes a first ring structure set, a first atom set and a first atomic bond set; the first ring structure set includes one or more first ring structures; the first atom set includes a plurality of carbon atoms; the first atomic bond set includes a plurality of first atomic bonds, each of which includes a pair of bond head and bond tail atoms; the bond head and bond tail atoms each correspond to one carbon atom; Step 3-2, initializing a first counter to 1; initializing a first molecular skeleton structure set to be empty; and taking the first skeleton of the first skeleton set as the corresponding current skeleton; Step 3-3, taking the first ring structure set, the first atom set and the first atomic bond set of the current skeleton as the corresponding current ring structure set, the current atom set and the current atomic bond set; Step 3-4, identifying the parity of the first counter; Step 3-5, if the first counter is an odd number, performing non-conjugated ring growth according to the current ring structure set, the current atom set and the current atomic bond set of the current skeleton to obtain a corresponding first growth skeleton set; The first growth skeleton set includes a plurality of the first molecular skeleton structures; Step 3-6, if the first counter is an even number, performing conjugated benzene ring growth according to the current ring structure set, the current atom set and the current atomic bond set of the current skeleton to obtain the corresponding first growth skeleton set; Step 3-7, calculating the system energy of each of the first molecular skeleton structures of the first growth skeleton set to obtain the corresponding first system energy; and clustering all the obtained first system energies based on the preset minimum system energy difference to obtain one or more first system energy sets; and calculating the mean of all the first system energies of each of the first system energy sets to obtain the corresponding first average system energy; and in each of the first system energy sets, deleting the first system energy with the smallest absolute value of the energy difference with the corresponding first average system energy, and recording the first molecular skeleton structures corresponding to the remaining each of the first system energies as the corresponding repeated skeleton structures; and deleting all the repeated skeleton structures; The absolute value of the energy difference between any two of the first system energies in the first system energy set does not exceed the minimum system energy difference; Step 3-8, identifying whether the first counter has exceeded a preset symmetry check starting counter threshold; if it has exceeded, evaluating the structural symmetry of each of the remaining first molecular skeleton structures in the first growth skeleton set based on a preset molecular structure symmetry evaluation rule to obtain a corresponding first symmetry evaluation result; and deleting the first molecular skeleton structure for which the first symmetry evaluation result is asymmetric; The first symmetry evaluation result includes symmetry and asymmetry; Step 3-9, adding all the first molecular skeleton structures remaining in the first growth skeleton set to the first molecular skeleton structure set and the molecular skeleton library respectively; Step 3-10, identifying whether the current skeleton is the last first skeleton in the first skeleton set; if so, going to step 3-11; if not, taking the next first skeleton in the first skeleton set as the new current skeleton, and returning to step 3-3; Step 3-11, clearing the first skeleton set; and re-adding each of the first molecular skeleton structures in the first molecular skeleton structure set as a new first skeleton to the first skeleton set; and clearing the first molecular skeleton structure set; Step 3-12, add 1 to the first counter; and identify whether the first counter after adding 1 has exceeded the preset maximum counter threshold; if not, use the first first skeleton of the first skeleton set as the new current skeleton, and return to step 3-3; if it has exceeded, end this deduction.

4. The method for generating a MR-TADF molecular library according to claim 3, characterized in that: The step of performing non-conjugated ring growth according to the current ring structure set, the current atom set and the current atomic bond set of the current skeleton to obtain a corresponding first growth skeleton set specifically includes: Step 41, recording the carbon atom whose carbon atom bonding type is C2 type in the current atom set as the corresponding vertex carbon atom; and identifying the atomic bond lines between any two vertex carbon atoms without other vertex carbon atoms inserted in the middle in the current atomic bond set to obtain multiple vertex carbon atom lines; Each of the vertex carbon atom lines is composed of one of the first atomic bonds or a plurality of the first atomic bonds connected in sequence end to end; among the plurality of carbon atoms connected in sequence on each of the vertex carbon atom lines, only the first and last carbon atoms are vertex carbon atoms; Step 42, counting the total number of carbon atoms on each of the vertex carbon atom lines to obtain the corresponding total number of line carbon atoms; deleting the vertex carbon atom lines whose total number of line carbon atoms is less than 2 or greater than 5; and taking the remaining vertex carbon atom lines as a corresponding first growth boundary; Step 43, based on the preset non-conjugated five-membered / six-membered / seven-membered ring chemical rationality evaluation rules, the rationality of growing a non-conjugated five-membered / six-membered / seven-membered ring outward on each of the first growth boundaries is evaluated to obtain a corresponding first evaluation result; and the first growth boundaries whose five-membered, six-membered, and seven-membered ring evaluation results of the first evaluation results are all ungrowable are deleted; and a corresponding first boundary ring type set is set for each of the remaining first growth boundaries based on its corresponding first evaluation result; The first evaluation result includes a five-membered ring evaluation result, a six-membered ring evaluation result and a seven-membered ring evaluation result, and the five-membered ring, six-membered ring and seven-membered ring evaluation results all include two types of evaluation values: growable and non-growable; the first boundary ring type set consists of some or all types of non-conjugated five-membered ring types, non-conjugated six-membered ring types and non-conjugated seven-membered ring types; if the five-membered ring evaluation result in the first evaluation result is growable, the corresponding first boundary ring type set contains non-conjugated five-membered ring types; if the six-membered ring evaluation result in the first evaluation result is growable, the corresponding first boundary ring type set contains non-conjugated six-membered ring types; if the seven-membered ring evaluation result in the first evaluation result is growable, the corresponding first boundary ring type set contains non-conjugated seven-membered ring types; Step 44, taking the first said first growth boundary as the corresponding current growth boundary; Step 45, if the first boundary ring type set of the current growth boundary contains a non-conjugated five-membered ring type, the current ring type is set to a non-conjugated five-membered ring type; and a non-conjugated five-membered ring structure is grown on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and a new first molecular skeleton structure is generated based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton; Step 46, if the first boundary ring type set of the current growth boundary contains a non-conjugated six-membered ring type, the current ring type is set to a non-conjugated six-membered ring type; and a non-conjugated six-membered ring structure is grown on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and a new first molecular skeleton structure is generated based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton; Step 47, if the first boundary ring type set of the current growth boundary contains a non-conjugated seven-membered ring type, the current ring type is set to a non-conjugated seven-membered ring type; and a non-conjugated seven-membered ring structure is grown on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and a new first molecular skeleton structure is generated based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton; Step 48, identifying whether the current growth boundary is the last of the first growth boundaries; if so, going to step 49; if not, taking the next first growth boundary as the new current growth boundary, and returning to step 45; Step 49, forming the corresponding first growth skeleton set from all the first molecular skeleton structures obtained.

5. The method for generating a MR-TADF molecular library according to claim 3, characterized in that: The step of performing conjugated benzene ring growth according to the current ring structure set, the current atom set and the current atomic bond set of the current skeleton to obtain the corresponding first growth skeleton set specifically includes: Step 51, record the carbon atom whose bonding type is C2 in the current atom set as the corresponding vertex carbon atom; and use the first atomic bond in which the bond head and bond tail atoms in the current atomic bond set each correspond to one vertex carbon atom as the corresponding vertex carbon atom connection line; and use each vertex carbon atom connection line as a corresponding second growth boundary; Step 52, taking the first of the second growth boundaries as the corresponding current growth boundary; Step 53, setting the current ring type to a conjugated benzene ring type; and growing a conjugated benzene ring structure on the current growth boundary of the current skeleton as the corresponding current newly added ring structure; and generating a new first molecular skeleton structure based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton; Step 54, identifying whether the current growth boundary is the last second growth boundary; if so, going to step 55; if not, taking the next second growth boundary as the new current growth boundary, and going back to step 53; Step 55, forming the corresponding first growth skeleton set from all the first molecular skeleton structures obtained.

6. The method for generating a MR-TADF molecular library according to any one of claims 4 to 5, characterized in that: The generating a new first molecular skeleton structure based on the current ring type, the current newly added ring structure, the current growth boundary and the current skeleton specifically includes: Step 61, assigning a unique ring number to the current newly added ring structure, and setting the ring structure type of the current newly added ring structure to the current ring type; Step 62, configuring atomic properties of each first newly added carbon atom in the current newly added ring structure, specifically: setting a unique carbon atom number for each first newly added carbon atom; and when the current ring type is not the conjugated benzene ring type, setting the carbon atom hybridization type and the carbon atom bonding type of each first newly added carbon atom to the corresponding SP3 type and C2 type; and when the current ring type is the conjugated benzene ring type, setting the carbon atom hybridization type and the carbon atom bonding type of each first newly added carbon atom to the corresponding SP2 type and C2 type; and adding the ring number of the current newly added ring structure to the ring number set of each first newly added carbon atom; and calculating and setting the carbon atom three-dimensional coordinates of each first newly added carbon atom based on the carbon atom three-dimensional coordinates of the two vertex carbon atoms of the current growth boundary; Step 63, adding the ring number of the current newly added ring structure to the ring number set of the two vertex carbon atoms of the current growth boundary; and resetting the carbon atom hybridization type and the carbon atom bonding type of the two vertex carbon atoms of the current growth boundary to the corresponding SP2 type and C3 type; Step 64, configuring the bond head and bond tail atoms of each first newly added atomic bond of the current newly added ring structure based on the bonding connection relationship of all the carbon atoms in the current newly added ring structure; Step 65, the current ring structure set of the current skeleton and the current newly added ring structure form a corresponding first skeleton ring structure set; and the current atom set of the current skeleton and all the first newly added carbon atoms of the current newly added ring structure form a corresponding first skeleton atom set; and the current atomic bond set of the current skeleton and all the first newly added atomic bonds of the current newly added ring structure form a corresponding first skeleton atom bond set; and the first skeleton ring structure set, the first skeleton atom set and the first skeleton atom bond set obtained this time form a new first molecular skeleton structure; and a corresponding first skeleton number is assigned to the first molecular skeleton structure.

7. The method for generating a MR-TADF molecular library according to claim 2, characterized in that: The step of performing heteroatom substitution and hydrogen atom addition processing on the molecular skeleton in the molecular skeleton library to obtain the corresponding pre-selected molecular library specifically includes: Step 71, a first heteroatom type set is formed by all the heteroatom element types; and a second heteroatom type set is formed by boron atoms and nitrogen atoms; Step 72, taking the first molecular skeleton structure in the molecular skeleton library as the corresponding current molecular skeleton; Step 73, record the carbon atoms whose carbon atom hybridization type is SP3 and whose carbon atom bonding type is C2 in the first skeleton atom set of the current molecular skeleton as corresponding C2 target atoms; and record the carbon atoms whose carbon atom hybridization type is SP3 and whose carbon atom bonding type is C3 in the current molecular skeleton as corresponding C3 target atoms; and respectively count the total number of the C2 target atoms and the C3 target atoms to obtain the corresponding total number H and total number K; Step 74, under the premise that the types of the heteroatom element types used for heteroatom substitution are limited to no more than three, a substitution combination for which at most three types of the heteroatom element types are selected from the first heteroatom type set for H of the C2 target atoms and at most two types of the heteroatom element types are selected from the second heteroatom type set for K of the C3 target atoms for heteroatom substitution is identified to obtain a corresponding first substitution combination set; The first substitution combination set includes multiple first substitution combinations; the first substitution combination includes H C2-heteroatom substitution types and K C3-heteroatom substitution types; the C2-heteroatom substitution types correspond one-to-one to the C2 target atoms, and the C3-heteroatom substitution types correspond one-to-one to the C3 target atoms; each of the C2-heteroatom substitution types is one of the heteroatom element types in the first heteroatom type set; each of the C3-heteroatom substitution types is one of the heteroatom element types in the second heteroatom type set; Step 75, taking the first skeleton ring structure set, the first skeleton atom set and the first skeleton atom bond set of the current molecular skeleton as the corresponding current skeleton ring structure set, the current skeleton atom set and the current skeleton atom bond set; Step 76, generating a corresponding first molecular ring structure based on each of the first skeleton ring structures of the current skeleton ring structure set, assigning a ring number to each of the first molecular ring structures, and setting the ring structure type of each of the first molecular ring structures to the ring structure type of the corresponding first skeleton ring structure; and forming a corresponding first molecular ring structure set from all the obtained first molecular ring structures; Step 77, based on each of the first substitution combinations in the first substitution combination set, performing heteroatom substitution processing on the current skeleton atom set to obtain a corresponding second atom set, specifically: Performing an atom set copy on the current skeleton atom set to obtain a corresponding second atom set; And in the second atom set, based on the corresponding atoms of each C2-heteroatom substitution type of the current first substitution combination, perform atomic substitution on the C2 target atom corresponding to the current type, and based on the corresponding atoms of each C3-heteroatom substitution type, perform atomic substitution on the C3 target atom corresponding to the current type; and in the second atom set, setting the heteroatom element type of each newly added heteroatom to the corresponding C2-heteroatom substitution type or the C3-heteroatom substitution type, and setting the heteroatom number, the heteroatom ring number and the heteroatom three-dimensional coordinates of each newly added heteroatom to the carbon atom number, the carbon atom ring number and the carbon atom three-dimensional coordinates of the corresponding C2 target atom or the C3 target atom; And in the second atom set, the heteroatom element type of each of the newly added heteroatoms is identified; if the current heteroatom element type is a nitrogen atom, an oxygen atom, a sulfur atom or a selenium atom, the heteroatom electron donor type of the currently added heteroatom is set to an electron donor type; if the current heteroatom element type is a boron atom, a carbon atom with one oxygen atom bond or a sulfur atom with two oxygen atom bonds, the heteroatom electron donor type of the currently added heteroatom is set to an electron acceptor type; Step 78, performing hydrogen atom addition processing according to the current skeleton atomic bond set and each of the second atomic sets, specifically: Performing atomic bond set replication on the current skeleton atomic bond set to obtain a corresponding second atomic bond set; and updating the atomic correspondence relationship of each of the newly added heteroatoms in the second atomic set with the corresponding first skeleton atomic bonds in the second atomic bond set; and recording the first skeleton atomic bonds in which both the second bond head atom and the second bond tail atom in the updated second atomic bond set are the newly added heteroatoms and the heteroatom electron donor and acceptor types of the two newly added heteroatoms are the same as corresponding first-class bonds, and counting the total number of the first-class bonds to obtain the corresponding total number of first-class bonds; and taking the dangling bonds in the second atomic bond set as corresponding second-type bonds, and counting the total number of the second-type bonds to obtain the corresponding total number of second-type bonds; and when the total number of the first type of bonds is greater than 0, deleting the current second atom set and the second atomic bond set; When the total number of the first and second type bonds are both equal to 0, the current second atom set and the second atomic bond set are used as the corresponding first molecular atom set and the first molecular atomic bond set, and the respective belonging ring numbers in the group of the first molecular atom set and the first molecular atomic bond set are reset based on the first molecular ring structure set, and after the reset, the first molecular ring structure set and the group of the first molecular atom set and the first molecular atomic bond set form a corresponding first pre-selected molecular structure, and a corresponding first molecule number is assigned to the current first pre-selected molecular structure; When the total number of the first type of bonds is equal to 0 and the total number of the second type of bonds is greater than 0, all the dangling bonds are closed by adding the hydrogen atoms, and in the process of closing the dangling bonds, the corresponding hydrogen atom number is assigned to each newly added hydrogen atom, and the hydrogen atom belonging ring number of each newly added hydrogen atom is set to the ring number of the first skeleton ring structure corresponding to the dangling bond closed by the current hydrogen atom, and the hydrogen atom three-dimensional coordinates of each newly added hydrogen atom are set to the addition position coordinates of the current hydrogen atom, and after all the dangling bonds are closed, all the added hydrogen atoms are added to the current second atom set, and the corresponding hydrogen atoms to each newly added hydrogen atom are set. The newly added atomic bonds are added as new first skeleton atomic bonds to the current second atomic bond set, and the updated second atomic set and the second atomic bond set are used as the corresponding first molecular atomic set and the first molecular atomic bond set, and the respective belonging ring numbers in the group of the first molecular atomic set and the first molecular atomic bond set are reset based on the first molecular ring structure set, and after the reset, the first molecular ring structure set and the group of the first molecular atomic set and the first molecular atomic bond set form a corresponding first pre-selected molecular structure, and a corresponding first molecule number is assigned to the current first pre-selected molecular structure; Step 79, storing all the first pre-selected molecular structures obtained into the pre-selected molecular library; Step 80, identifying whether the current molecular skeleton is the last first molecular skeleton structure in the molecular skeleton library; if not, taking the next first molecular skeleton structure in the molecular skeleton library as the new current molecular skeleton and returning to step 73; if yes, ending this processing.

8. The method for generating a MR-TADF molecular library according to claim 2, characterized in that: The performing MR-TADF molecular screening on the molecular structure of the pre-selected molecular library to obtain the corresponding MR-TADF molecular library specifically includes: Use a preset quantum chemical calculation tool to calculate the excitation energy, reorganization energy and transition dipole moment of each of the first preselected molecular structures in the preselected molecular library between the S1 state and the S0 state to obtain the corresponding first excitation energy, first reorganization energy and first transition dipole moment; and use the quantum chemical calculation tool to calculate the energy level difference between the singlet state and the triplet state of each of the first preselected molecular structures to obtain the corresponding first energy level difference; and add the first preselected molecular structures whose first excitation energy satisfies a preset excitation energy range, the first reorganization energy satisfies a preset reorganization energy range, the first transition dipole moment satisfies a preset dipole moment range, and the first energy level difference satisfies a preset energy level difference range as corresponding MR-TADF molecular structures to the MR-TADF molecular library.

9. A device for executing the processing method for generating a MR-TADF molecular library according to any one of claims 1 to 8, characterized in that: The device comprises: an initial skeleton processing module, a molecular skeleton deduction module, a heteroatom substitution processing module and a MR-TADF molecular screening module; The initial skeleton processing module is used to use the preset benzene ring structure as the initial molecular skeleton; The molecular skeleton deduction module is used to perform molecular skeleton deduction based on the initial molecular skeleton to obtain a corresponding molecular skeleton library; The heteroatom substitution processing module is used to perform heteroatom substitution and hydrogen atom addition processing on the molecular skeleton in the molecular skeleton library to obtain the corresponding pre-selected molecular library; The MR-TADF molecular screening module is used to perform MR-TADF molecular screening on the molecular structure of the pre-selected molecular library to obtain the corresponding MR-TADF molecular library.

10. An electronic device, characterized in that: include: memory, processors, and transceivers; The processor is used to couple with the memory, read and execute instructions in the memory, so as to implement the method according to any one of claims 1 to 8; The transceiver is coupled to the processor, and the processor controls the transceiver to send and receive messages.

11. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores computer instructions, and when the computer instructions are executed by a computer, the computer is enabled to execute the method according to any one of claims 1 to 8.

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