Molecular parameter configuration method, device, medium and electronic device

Abstract

The present invention discloses a method, device, medium and electronic device for parameter configuration of a molecule. The present invention obtains the target molecule parameters in the parameter configuration instruction when receiving the parameter configuration instruction; determines the associated molecules matching the target molecule in the pre-stored data of the preset database according to the target molecule parameters, and generates the target configuration parameters of the target molecule according to the associated configuration parameters corresponding to the associated molecules in the pre-stored data. In the above manner, this embodiment reuses the associated configuration parameters corresponding to the associated molecules in the pre-stored data of the database based on the target molecule parameters to generate the target configuration parameters of the target molecule, avoiding the user from manually configuring the parameters, improving the parameter configuration efficiency of the molecule, thereby further improving the energy calculation efficiency of the molecular ground state, and solving the technical problem of low efficiency of the current molecular parameter configuration.

Description

Technical Field

[0001] The present invention belongs to the field of quantum computing technology, and in particular to a molecular parameter configuration method, device, medium and electronic device. Background Art

[0002] Quantum computers are physical devices that follow the laws of quantum mechanics to perform high-speed mathematical and logical operations, store and process quantum information. When a device processes and calculates quantum information and runs quantum algorithms, it is a quantum computer. Quantum computers have become a key technology under research because they have the ability to process mathematical problems more efficiently than ordinary computers. For example, they can speed up the time to crack RSA keys from hundreds of years to a few hours.

[0003] Quantum computing simulation is a simulation that uses numerical calculations and computer science to simulate calculations that follow the laws of quantum mechanics. As a simulation program, it uses the basic laws of quantum bits in quantum mechanics and the high-speed computing power of computers to characterize the spatiotemporal evolution of quantum states.

[0004] In the field of quantum chemistry simulation, the atoms in a molecular model have different potential energies, that is, different energies, at different bond lengths. The ground state of a molecular model is the lowest energy state of a chemical molecule under normal conditions, and it is also the most stable state. At present, before simulating the energy of the ground state of a chemical molecule, the user is required to configure the relevant parameters of the molecules involved in the calculation. This not only places high demands on the user's professionalism, but also manually configuring parameters reduces the efficiency of parameter configuration, thereby reducing the energy calculation efficiency of the molecular ground state, affecting the further development of quantum chemistry simulation applications. Summary of the invention

[0005] The purpose of the present invention is to provide a molecular parameter configuration method, device, medium and electronic device, aiming to improve the molecular parameter configuration efficiency.

[0006] An embodiment of the present application provides a method for configuring parameters of a molecule, the method comprising:

[0007] Upon receiving the parameter configuration instruction, obtaining the target molecule parameter in the parameter configuration instruction;

[0008] According to the target molecule parameters, associated molecules matching the target molecule are determined in pre-stored data of a preset database, and target configuration parameters of the target molecule are generated according to the associated configuration parameters corresponding to the associated molecules in the pre-stored data.

[0009] Optionally, the step of determining, according to the target molecule parameters, an associated molecule matching the target molecule in pre-stored data in a preset database, and generating target configuration parameters of the target molecule according to the associated configuration parameters corresponding to the associated molecule in the pre-stored data comprises:

[0010] Comparing the target molecule parameters with the molecular parameters in the pre-stored data, and calculating the similarities between the target molecule and the molecules in the pre-stored data according to the comparison results of the molecular parameters;

[0011] When there is a similarity reaching a preset similarity threshold among the various similarities, a molecule in the pre-stored data whose similarity exceeds the similarity threshold is used as the associated molecule;

[0012] In the pre-stored data, the associated configuration parameters corresponding to the associated molecules are obtained as the target configuration parameters.

[0013] Optionally, the parameter configuration method further includes:

[0014] When there is no similarity reaching the similarity threshold among the various similarities, obtaining a molecule with the maximum similarity from the pre-stored data as the associated molecule;

[0015] In the pre-stored data, the associated configuration parameters corresponding to the associated molecules are obtained as parameters to be edited;

[0016] Acquire different molecular parameters between the associated molecule and the target molecule, wherein the molecular parameters include at least one of an atom type and an atom quantity;

[0017] The target configuration parameters are generated based on the different molecular parameters between the associated molecule and the target molecule and the parameters to be edited.

[0018] Optionally, the step of generating the target configuration parameters based on the different molecular parameters between the associated molecule and the target molecule and the parameters to be edited includes:

[0019] Determining parameters to be updated in the parameters to be edited according to different molecular parameters between the associated molecule and the target molecule;

[0020] The parameters to be updated are updated from the corresponding molecular parameters of the associated molecules to the corresponding molecular parameters of the target molecules, and the updated parameters to be edited are used as the target configuration parameters.

[0021] Optionally, the associated configuration parameters include proposed circuits corresponding to the associated molecules, and the parameter configuration method further includes:

[0022] Determine the target proposed circuit parameters corresponding to the target molecule according to the target molecule parameters, and compare the target proposed circuit parameters with the proposed circuit parameters of each molecule in the pre-stored data;

[0023] Taking a molecule in the pre-stored data that has the same parameters as the target proposed line as the associated molecule;

[0024] In the pre-stored data, the proposed circuit corresponding to the associated molecule is obtained as the target configuration parameter to complete the configuration of the proposed circuit of the target molecule.

[0025] Optionally, the steps of constructing the proposed circuit corresponding to the associated molecule include:

[0026] Determine the number of quantum bits corresponding to the associated molecule according to the basis set in the associated assumed circuit parameter of the associated molecule, and determine the quantum logic gate applied to each quantum bit according to the number of electrons in the associated assumed circuit parameter;

[0027] According to the mapping mode in the associated proposed circuit parameters, the quantum bits and the quantum logic gates applied to the quantum bits, the proposed circuit corresponding to the associated molecule is constructed.

[0028] Optionally, the parameter configuration method further includes:

[0029] The target molecules and their corresponding target configuration parameters are stored in the database to update the database.

[0030] Another embodiment of the present application provides a molecular parameter configuration device, the parameter configuration device comprising:

[0031] A target model acquisition module, used for acquiring target molecule parameters in the parameter configuration instruction when receiving the parameter configuration instruction;

[0032] The target parameter configuration module is used to determine the associated molecules matching the target molecule in the pre-stored data of the preset database according to the target molecule parameters, and generate the target configuration parameters of the target molecule according to the associated configuration parameters corresponding to the associated molecules in the pre-stored data.

[0033] Yet another embodiment of the present application provides a storage medium, wherein the storage medium stores a computer program, wherein the computer program is configured to execute any of the above methods when running.

[0034] Yet another embodiment of the present application provides an electronic device, including a memory and a processor, wherein the memory stores a computer program, and the processor is configured to run the computer program to execute any of the methods described above.

[0035] Compared with the prior art, the present invention provides a method for configuring molecular parameters. When receiving a parameter configuration instruction, the present invention obtains the target molecule parameters in the parameter configuration instruction; according to the target molecule parameters, the associated molecule matching the target molecule is determined in the pre-stored data of the preset database, and the target configuration parameters of the target molecule are generated according to the associated configuration parameters corresponding to the associated molecule in the pre-stored data. In the above manner, the present invention reuses the associated configuration parameters corresponding to the associated molecules in the pre-stored data of the database based on the target molecule parameters to generate the target configuration parameters of the target molecule, thereby avoiding manual parameter configuration by the user, improving the parameter configuration efficiency of the molecule, thereby further improving the energy calculation efficiency of the molecular ground state, and solving the technical problem of low efficiency of molecular parameter configuration. BRIEF DESCRIPTION OF THE DRAWINGS

[0036] Figure 1 A hardware structure block diagram of a computer terminal for a molecular parameter configuration method provided by an embodiment of the present invention;

[0037] Figure 2 A schematic diagram of a flow chart of a molecular parameter configuration method provided by an embodiment of the present invention;

[0038] Figure 3 A schematic diagram of the construction of the Hatree-Fock state corresponding to the target molecule provided in an embodiment of the present invention;

[0039] Figure 4 A schematic diagram of a bosonic Hamiltonian provided by an embodiment of the present invention;

[0040] Figure 5 The embodiment of the present invention provides Figure 4 Schematic diagram of the proposed circuit corresponding to the first bosonic Hamiltonian in . DETAILED DESCRIPTION

[0041] The embodiments described below with reference to the accompanying drawings are exemplary and are only used to explain the present invention, but should not be construed as limiting the present invention.

[0042] The embodiment of the present invention first provides a method for configuring molecular parameters. The method can be applied to electronic devices, such as computer terminals, specifically ordinary computers, quantum computers, etc.

[0043] The following describes it in detail by taking running on a computer terminal as an example. Figure 1The hardware structure block diagram of a computer terminal of a molecular parameter configuration method provided by an embodiment of the present invention. Figure 1 As shown, the computer terminal may include one or more ( Figure 1 Only one is shown in the figure) processor 102 (processor 102 may include but is not limited to a microprocessor MCU or a programmable logic device FPGA and other processing devices) and a memory 104 for storing the option estimation method based on quantum circuits. Optionally, the above-mentioned computer terminal may also include a transmission device 106 for communication functions and an input and output device 108. It can be understood by those skilled in the art that Figure 1 The structure shown is only for illustration and does not limit the structure of the above-mentioned computer terminal. Figure 1 More or fewer components as shown, or with Figure 1 Different configurations are shown.

[0044] The memory 104 can be used to store software programs and modules of application software, such as the program instructions / modules corresponding to the parameter configuration method of the molecule in the embodiment of the present application. The processor 102 executes various functional applications and data processing by running the software programs and modules stored in the memory 104, that is, realizing the above method. The memory 104 may include a high-speed random access memory, and may also include a non-volatile memory, such as one or more magnetic storage devices, flash memory, or other non-volatile solid-state memory. In some instances, the memory 104 may further include a memory remotely arranged relative to the processor 102, and these remote memories may be connected to the computer terminal via a network. Examples of the above-mentioned network include, but are not limited to, the Internet, an intranet, a local area network, a mobile communication network, and a combination thereof.

[0045] The transmission device 106 is used to receive or send data via a network. The specific example of the above network may include a wireless network provided by a communication provider of a computer terminal. In one example, the transmission device 106 includes a network adapter (Network Interface Controller, NIC), which can be connected to other network devices through a base station so as to communicate with the Internet. In one example, the transmission device 106 can be a radio frequency (RF) module, which is used to communicate with the Internet wirelessly.

[0046] It should be noted that a true quantum computer is a hybrid structure, which consists of two parts: one part is a classical computer, which is responsible for performing classical calculations and control; the other part is a quantum device, which is responsible for running quantum programs and thus realizing quantum computing. A quantum program is a sequence of instructions written in a quantum language such as QRunes that can be run on a quantum computer, which supports quantum logic gate operations and ultimately realizes quantum computing. Specifically, a quantum program is a sequence of instructions that operate quantum logic gates in a certain sequence.

[0047] In practical applications, due to the limitations of the development of quantum device hardware, quantum computing simulation is usually required to verify quantum algorithms, quantum applications, etc. Quantum computing simulation is the process of simulating the operation of quantum programs corresponding to specific problems using a virtual architecture (i.e., quantum virtual machine) built with the resources of ordinary computers. Usually, it is necessary to build a quantum program corresponding to a specific problem. The quantum program referred to in the embodiment of the present invention is a program written in a classical language to characterize quantum bits and their evolution, in which quantum bits, quantum logic gates, etc. related to quantum computing are represented by corresponding classical codes.

[0048] Quantum circuits, as a manifestation of quantum programs, are also called quantum logic circuits. They are the most commonly used general quantum computing model. They represent circuits that operate on quantum bits in an abstract concept. They are composed of quantum bits, circuits (timelines), and various quantum logic gates. Finally, the results often need to be read out through quantum measurement operations.

[0049] Unlike traditional circuits that are connected by metal wires to transmit voltage or current signals, in quantum circuits, the circuits can be seen as connected by time, that is, the state of the quantum bit evolves naturally over time, following the instructions of the Hamiltonian operator until it encounters a logic gate and is operated.

[0050] A quantum program as a whole corresponds to a total quantum circuit. The quantum program described in the present invention refers to the total quantum circuit, wherein the total number of quantum bits in the total quantum circuit is the same as the total number of quantum bits in the quantum program. It can be understood that a quantum program can be composed of a quantum circuit, measurement operations on quantum bits in the quantum circuit, registers for storing measurement results, and control flow nodes (jump instructions). A quantum circuit can contain dozens, hundreds, or even thousands of quantum logic gate operations. The execution process of a quantum program is the process of executing all quantum logic gates in a certain time sequence. It should be noted that the time sequence is the time order in which a single quantum logic gate is executed.

[0051] It should be noted that in classical computing, the most basic unit is the bit, and the most basic control mode is the logic gate, which can achieve the purpose of controlling the circuit through the combination of logic gates. Similarly, the way to process quantum bits is quantum logic gates. Using quantum logic gates, quantum states can evolve. Quantum logic gates are the basis of quantum circuits. Quantum logic gates include single-bit quantum logic gates, such as Hadamard gates (H gates, Hadamard gates), Pauli-X gates (X gates), Pauli-Y gates (Y gates), Pauli-Z gates (Z gates), RX gates, RY gates, RZ gates, etc.; multi-bit quantum logic gates, such as CNOT gates, CR gates, iSWAP gates, Toffoli gates, etc. Quantum logic gates are generally represented by unitary matrices, and unitary matrices are not only in matrix form, but also a kind of operation and transformation. The general function of quantum logic gates on quantum states is to calculate by multiplying the unitary matrix on the left by the matrix corresponding to the right vector of the quantum state.

[0052] See also Figure 2 , Figure 2 A schematic diagram of a flow chart of a molecular parameter configuration method provided in an embodiment of the present invention.

[0053] This embodiment provides a first embodiment of a method for configuring parameters of a molecule, and the method for configuring parameters of a molecule includes:

[0054] Step S100, when receiving a parameter configuration instruction, obtaining target molecule parameters in the parameter configuration instruction;

[0055] At present, before simulating and calculating the ground state energy of a chemical molecule, the user is required to manually configure the relevant parameters of the molecule involved in the calculation. In order to improve the parameter configuration efficiency of the molecule, the present embodiment reuses the associated calculation parameters of the associated molecules that match the target molecule in the database, and automatically generates the configuration parameters of the target molecule. Thus, the parameter configuration efficiency is improved. Specifically, when a calculation parameter configuration instruction triggered by a user operation is received, the target molecule parameters are obtained according to the calculation parameter configuration instruction. Specifically, the user operation can be the target molecule parameters input by the user, wherein the molecular parameters include the type of atoms and the number of atoms, such as NH3, PH3, CO2, CS2, etc.

[0056] Step S200, according to the target molecule parameters, determining the associated molecules matching the target molecule in the pre-stored data of the preset database, and generating the target configuration parameters of the target molecule according to the associated configuration parameters corresponding to the associated molecules in the pre-stored data.

[0057] Specifically, the pre-stored data of the preset database store the configured molecular parameters and the configuration parameters corresponding to the molecular parameters. Based on the target molecule parameters, the molecular model matching the target molecule is searched in the pre-stored data. For example, if the target molecule is CO2, the corresponding molecule is determined in the pre-stored data based on one C atom and two O atoms. For ease of explanation, the molecules matching the target molecule are recorded as associated molecules. Among them, the associated molecules are molecular parameters that are exactly the same as the target molecule parameters (such as CO2 and CO2) or partially the same (such as CO2 and CS2). Thus, based on the associated configuration parameters of the pre-stored associated molecules, parameter reuse is performed, and the target configuration parameters corresponding to the target molecule are automatically generated, which reduces the user's manual configuration operations, improves the parameter configuration efficiency, and enhances the user experience.

[0058] Exemplarily, the step S200 includes:

[0059] Comparing the target molecule parameters with the molecular parameters in the pre-stored data, and calculating the similarities between the target molecule and the molecules in the pre-stored data according to the comparison results of the molecular parameters;

[0060] When there is a similarity reaching a preset similarity threshold among the various similarities, a molecule in the pre-stored data whose similarity exceeds the similarity threshold is used as the associated molecule;

[0061] In the pre-stored data, the associated configuration parameters corresponding to the associated molecules are obtained as the target configuration parameters.

[0062] Specifically, molecular parameters can be used to label molecules, and based on the comparison of the molecular parameters of the target molecule with the molecular parameters stored in the pre-stored data, the associated molecules that match the target molecule can be determined in the pre-stored data. By comparing the atom type and the number of atoms of the target molecule with the atom type and the atomic data of each molecule with configured parameters stored in the database, the similarities between the target molecule and each molecule in the pre-stored data are calculated based on the comparison results. For example, the atom type (central atom C or coordinated atom O) and the number of atoms (3) corresponding to the target molecule (such as CO2) are compared with the atom type and the number of atoms corresponding to each molecule in the pre-stored data. In this embodiment, the weights of the central atom, the coordinated atom and the number of atoms in the atom type can be set, such as 0.3, 0.3, and 0.4 respectively, and the similarity calculation process between the target molecule CO2 and a molecule CS2 in the database is:

[0063] The central atoms in the atomic type are the same (all C), the coordinating atoms in the atomic type are different, and the number of atoms is the same, then the similarity is 0.3+0+0.4=0.7.

[0064] The preset similarity threshold can be set to 1. In the database, when there is a molecule with a similarity of 1 to the target molecule, it means that the molecule is exactly the same as the target molecule, and the molecule can be recorded as an associated molecule model. Then, the associated configuration parameters corresponding to the associated molecule are obtained and directly configured as the target calculation parameters corresponding to the target molecule.

[0065] Among them, the configuration parameters can be set to intrinsic parameters such as molecular model (including parameters such as atom type, number of atoms, atomic bond type and atomic coordinates), number of electrons, number of charge, multiplicity (chemistry) and so on; or set to setting parameters related to specific energy state energy calculation methods such as spin multiplicity, basis set, calculation basis, calculation mode, etc.; configuration parameters can also be set to transformation parameters involved in variable conversion in energy calculation process such as mapping method (JW (Jordan-Wigner), BK (Bravyi-Kitaev)) or optimizer (Nelder-Mead, gradient descent method). For example, when the target molecule is CO2, if CO2 exists in the pre-stored data, CO2 in the pre-stored data is used as the associated molecule, and the associated configuration parameters corresponding to CO2 in the pre-stored data, such as molecular model, number of electrons, number of charge, spin multiplicity, basis set and mapping method, are directly set as the target configuration parameters of the target molecule.

[0066] It is worth noting that the configuration parameters include at least one of the above parameters.

[0067] Exemplarily, the parameter configuration method further includes:

[0068] When there is no similarity reaching the similarity threshold among the various similarities, obtaining a molecule with the maximum similarity from the pre-stored data as the associated molecule;

[0069] In the pre-stored data, the associated configuration parameters corresponding to the associated molecules are obtained as parameters to be edited;

[0070] Acquire different molecular parameters between the associated molecule and the target molecule, wherein the molecular parameters include at least one of an atom type and an atom quantity;

[0071] The target configuration parameters are generated based on the different molecular parameters between the associated molecule and the target molecule and the parameters to be edited.

[0072] Specifically, if there is no molecule in the pre-stored data whose similarity with the target molecule reaches the preset similarity threshold, the molecule closest to the target molecule, that is, the molecule with the maximum similarity, is obtained in the database as the associated molecule. In a specific embodiment, each molecule in the pre-stored data can be displayed in order from large to small according to the similarity, so that the user can select the configuration parameters corresponding to the appropriate molecule based on actual needs as the parameters to be edited. Then, according to the different molecular parameters between the associated molecule and the target molecule, the parameters to be updated are determined in the parameters to be edited; the parameters to be updated are updated from the corresponding molecular parameters of the associated molecule to the corresponding molecular parameters of the target molecule, and the updated parameters to be edited are used as the target configuration parameters. For example, taking the target molecule NH3 and the associated molecule PH3 as an example, NH3 can directly reuse the charge number, spin multiplicity, basis set, mapping mode, and optimizer of PH3, and then update the atomic types in the molecular model from P and H to N and H, and update the central atom from P to N, thereby completing the parameter configuration of the target molecule NH3. Or, taking the target molecule model C02 and the associated molecule model CS2 as examples, C02 can directly reuse the charge number, spin multiplicity, basis set, mapping mode, and optimizer of CS2, and then correspondingly update the atom types in the molecular model from C and S to C and 0, and update the coordination atom from S to 0, thereby completing the parameter configuration of the target molecule C02. In more embodiments, the different molecular parameters between the target molecule and the associated molecule can also be marked in the parameters to be edited, and displayed accordingly in the configuration interface, so that the user can make corresponding modifications and adjustments.

[0073] Furthermore, in order to facilitate the user to modify the transformation parameters such as spin multiplicity or basis set, the transformation parameters in the associated configuration parameters and the corresponding confirmation reminder message can be displayed when the associated configuration parameters are obtained, so that the user can confirm whether to modify the parameters accordingly or directly reuse the parameters. For example, if the target molecule and the associated molecule are both O2, it is displayed whether to reuse the parameter configuration corresponding to O2. If a no instruction is received, the parameter configuration corresponding to O2 is displayed, and an editable page is displayed, so that the user can perform corresponding editing, such as modifying the configuration parameters such as spin multiplicity, basis set or mapping mode.

[0074] Exemplarily, the associated configuration parameters include the proposed circuits corresponding to the associated molecules, and the parameter configuration method further includes:

[0075] Determine the target proposed circuit parameters corresponding to the target molecule according to the target molecule parameters, and compare the target proposed circuit parameters with the proposed circuit parameters of each molecule in the pre-stored data;

[0076] Taking a molecule in the pre-stored data that has the same parameters as the target proposed line as the associated molecule;

[0077] In the pre-stored data, the proposed circuit corresponding to the associated molecule is obtained as the target configuration parameter to complete the configuration of the proposed circuit of the target molecule.

[0078] Specifically, the proposed circuit parameters are used to determine the proposed circuit, which may include the number of electrons in the intrinsic parameters of the molecule, the basis set in the setting parameters, and the mapping method in the transformation parameters; the configuration parameters include the proposed circuit for evolution. The number of electrons, basis set, and mapping method of the target molecule are compared with the number of electrons, basis set, and mapping method of each molecule in the database. Among them, the number of electrons is the number of electrons in a molecular system, and the number of electrons can be obtained by subtracting the charge set by the user in the interface from the sum of the nuclear charge numbers of all atoms in the molecular model of the molecule. If a molecule in the database has the same number of electrons, basis set, and mapping method as the target molecule, it means that the proposed circuit to be constructed for the molecule in the database is the same as that for the target molecule. The molecule in the database can be set as an associated molecule, and the proposed circuit corresponding to the associated molecule can be set as the target proposed circuit corresponding to the target molecule to complete the configuration of the target configuration parameters. For example, H2 and LiH with the same basis set and mapping method 2+ (the number of electrons is 2), LiH 2+ That is, the proposed line of H2 can be reused.

[0079] It is worth noting that, based on at least one of the multiplexed molecular model, electron number, charge number, spin multiplicity, basis set and mapping method, the proposed multiplexed circuit can be further determined according to the electron number, basis set and mapping method.

[0080] Exemplarily, the steps of constructing the proposed circuit corresponding to the associated molecule include:

[0081] Determine the number of quantum bits corresponding to the associated molecule according to the basis set in the associated assumed circuit parameter of the associated molecule, and determine the quantum logic gate applied to each quantum bit according to the number of electrons in the associated assumed circuit parameter;

[0082] According to the mapping mode in the associated proposed circuit parameters, the quantum bits and the quantum logic gates applied to the quantum bits, the proposed circuit corresponding to the associated molecule is constructed.

[0083] Specifically, in order to facilitate the subsequent reuse of the proposed circuit, the construction of the proposed circuit corresponding to the associated molecule is completed in advance, and the constructed proposed circuit is associated with the corresponding associated molecule and stored.

[0084] When calculating the ground state energy of a molecule based on quantum chemistry, firstly, the quantum bits required for the quantum circuit corresponding to the associated molecule are determined based on the basis set in the associated assumed circuit parameters, and the quantum logic gates applied to each quantum bit are determined based on the number of electrons in the associated assumed circuit parameters. For example, Figure 3 As shown, if the basis set of the associated hypothetical circuit parameters is M and the number of electrons is N, it means that the associated molecule is an N-electron system containing M spin molecular orbitals. The hypothetical circuit corresponding to the associated molecule includes M quantum bits, namely q[0], q[1]...q[N]...q[M-1], and a NOT gate is applied to the first N quantum bits to set the first N quantum bits from the initial state |0> to the |1> state, thereby obtaining the Hatree-Fock state corresponding to the associated molecule.

[0085] Since the Hatree-Fock state is a single-electron configuration, in order to avoid losing the electron correlation energy when calculating the energy and to make the calculation results reach chemical accuracy, it is necessary to evolve the single-electron configuration Hatree-Fock state into a multi-electron configuration based on the proposed circuit. Taking the molecular model H2 with 2 electrons, the proposed circuit UCCSD is constructed according to the mapping method Jordan-Wigner transformation on the minimum basis set sto-3g (corresponding to 4 quantum bits) as an example to explain the specific process of constructing the proposed circuit:

[0086] (1) Construct the fermion Hamiltonian Hu of the H2 system;

[0087]

[0088] Among them, t is the optimization coefficient generated by the optimizer, 0, 1, 2, and 3 represent the serial numbers corresponding to the quantum bits, respectively. Indicates that the generation operator acts on the j-numbered quantum bit, a j Indicates that the annihilation operator acts on the j-numbered quantum bit.

[0089] (2) According to the Jordan-Wigner mapping method, the fermion Hamiltonian Hu is converted into various bosonic Hamiltonians represented by the Pauli matrix;

[0090] Figure 4 The fermion Hamiltonian Hu of H2 is converted into 15 bosonic Hamiltonians represented by Pauli matrices according to the Jordan-Wigner transformation. Figure 4 middle represents the Pauli matrix acting on the i-numbered quantum bit, represents the Pauli matrix y acting on the 0-order quantum bit, represents the Pauli matrix z acting on the qubit numbered 1, represents the Pauli matrix x acting on the 3-numbered quantum bit. The three Pauli matrices are as follows:

[0091]

[0092] Figure 4 The first Bosonic Hamiltonian ( Figure 4 shown in the box), Indicates The chief matrix generated for the generator.

[0093] (including θ 1 n ,θ 2 n ,θ 3 n ,...,θ 14 n ,θ 15 n ) is the coefficient of the 15-term Bosonic Hamiltonian, which is generated by the Jordan-Wigner transformation of the optimization system t in the Hu expression. Among them, n means that the optimization coefficient t that generates 15 terms of θ is generated by the optimizer's nth optimization.

[0094] (3) Using various bosonic Hamiltonians as generators, a proposed circuit for Hamiltonian simulation is constructed.

[0095] Figure 5 This is a schematic diagram of a proposed circuit constructed with the first bosonic Hamiltonian as the generator, where RX represents the RX gate, H represents the Hadamard gate, and its connecting line represent a CNOT gate, and RZ represents an RZ gate.

[0096] By analogy, based on Figure 4 Except for the first bosonic Hamiltonian, the remaining bosonic Hamiltonians construct the corresponding hypothetical circuits in turn, thus completing the hypothetical circuit of the H2 system.

[0097] It can be seen from the construction process of the above-mentioned proposed circuit that for molecular systems with the same number of electrons, if the same basis set and mapping method are configured, the quantum bits and quantum logic gate operations involved in the proposed circuit are exactly the same. Therefore, the reuse of the proposed circuit can be achieved based on the proposed circuit parameters of the molecule.

[0098] Furthermore, the parameter configuration method further includes:

[0099] The target molecules and their corresponding target configuration parameters are stored in the database to update the database.

[0100] Specifically, each configured molecule (such as a target molecule) and its corresponding configuration parameters (such as a target configuration parameter) can be stored in a database, and the molecules and corresponding configuration parameters pre-stored in the database can be continuously updated. In a specific embodiment, when a modification of the configuration parameters corresponding to the target molecule is detected, the target molecule and its configuration parameters can be stored to avoid storing duplicate data.

[0101] Compared with the prior art, this embodiment obtains the target molecule parameters in the parameter configuration instruction when receiving the parameter configuration instruction; determines the associated molecules matching the target molecule in the pre-stored data of the preset database according to the target molecule parameters, and generates the target configuration parameters of the target molecule according to the associated configuration parameters corresponding to the associated molecules in the pre-stored data. In the above manner, this embodiment reuses the associated configuration parameters corresponding to the associated molecules in the pre-stored data of the database based on the target molecule parameters to generate the target configuration parameters of the target molecule, thereby avoiding manual parameter configuration by the user, improving the parameter configuration efficiency of the molecule, thereby further improving the energy calculation efficiency of the molecular ground state, and solving the current technical problem of low efficiency of molecular parameter configuration.

[0102] Another embodiment of the present invention provides a molecular parameter configuration device, the parameter configuration device comprising:

[0103] A target model acquisition module, used for acquiring target molecule parameters in the parameter configuration instruction when receiving the parameter configuration instruction;

[0104] The target parameter configuration module is used to determine the associated molecules matching the target molecule in the pre-stored data of the preset database according to the target molecule parameters, and generate the target configuration parameters of the target molecule according to the associated configuration parameters corresponding to the associated molecules in the pre-stored data.

[0105] Furthermore, the target parameter configuration module specifically includes:

[0106] A molecular parameter comparison unit, used to compare the target molecule parameter with each molecular parameter in the pre-stored data, and calculate each similarity corresponding to the target molecule and each molecule in the pre-stored data according to the comparison result of the molecular parameters;

[0107] A first molecule acquisition unit is used to, when there is a similarity reaching a preset similarity threshold among the various similarities, take a molecule in the pre-stored data whose similarity exceeds the similarity threshold as the associated molecule;

[0108] The first parameter configuration unit is used to obtain the associated configuration parameters corresponding to the associated molecules in the pre-stored data as the target configuration parameters.

[0109] Furthermore, the target parameter configuration module specifically includes:

[0110] A second molecule acquisition unit is used to acquire a molecule with the maximum similarity from the pre-stored data as the associated molecule when there is no similarity reaching the similarity threshold among the various similarities;

[0111] An editing parameter acquisition unit, used to acquire, from the pre-stored data, the associated configuration parameters corresponding to the associated molecules as parameters to be edited;

[0112] A difference parameter acquisition unit, used to acquire different molecular parameters between the associated molecule and the target molecule, wherein the molecular parameters include at least one of an atom type and an atom number;

[0113] The editing parameter updating unit is used to generate the target configuration parameters based on the different molecular parameters between the associated molecule and the target molecule and the parameters to be edited.

[0114] Furthermore, the editing parameter updating unit specifically includes:

[0115] An update parameter determination subunit, used to determine a parameter to be updated in the parameters to be edited according to different molecular parameters between the associated molecule and the target molecule;

[0116] The editing parameter updating subunit is used to update the parameter to be updated from the corresponding molecular parameter of the associated molecule to the corresponding molecular parameter of the target molecule, and use the updated parameter to be edited as the target configuration parameter.

[0117] Furthermore, the target parameter configuration module specifically includes:

[0118] A circuit parameter comparison unit, used to determine the target proposed circuit parameters corresponding to the target molecule according to the target molecule parameters, and compare the target proposed circuit parameters with the proposed circuit parameters of each molecule in the pre-stored data;

[0119] A second molecule acquisition unit is used to use a molecule in the pre-stored data having the same parameters as the target proposed line as the associated molecule;

[0120] The second parameter configuration unit is used to obtain the proposed circuit corresponding to the associated molecule from the pre-stored data as the target configuration parameter to complete the configuration of the proposed circuit of the target molecule.

[0121] Furthermore, the parameter configuration device further includes a proposed line construction module, and the proposed line construction module specifically includes:

[0122] A circuit parameter determination unit, used to determine the number of quantum bits corresponding to the associated molecule according to the basis set in the associated proposed circuit parameter of the associated molecule, and determine the quantum logic gate applied to each quantum bit according to the number of electrons in the associated proposed circuit parameter;

[0123] The proposed circuit construction unit is used to construct the proposed circuit corresponding to the associated molecule according to the mapping method in the associated proposed circuit parameters, the quantum bits and the quantum logic gates applied to the quantum bits.

[0124] Furthermore, the parameter configuration device also includes:

[0125] The molecule updating module is used to store the target molecule and its corresponding target configuration parameters in the database to update the database.

[0126] Yet another embodiment of the present invention provides a storage medium, wherein the storage medium stores a computer program, wherein the computer program is configured to execute the steps in any of the above method embodiments when running.

[0127] Specifically, in this embodiment, the above storage medium may be configured to store a computer program for performing the following steps:

[0128] S1, upon receiving a parameter configuration instruction, obtaining target molecule parameters in the parameter configuration instruction;

[0129] S2, according to the target molecule parameters, determining the associated molecules matching the target molecule in the pre-stored data of the preset database, and generating the target configuration parameters of the target molecule according to the associated configuration parameters corresponding to the associated molecules in the pre-stored data.

[0130] Specifically, in this embodiment, the above-mentioned storage medium may include but is not limited to: a USB flash drive, a read-only memory (ROM), a random access memory (RAM), a mobile hard disk, a magnetic disk or an optical disk, and other media that can store computer programs.

[0131] Yet another embodiment of the present invention provides an electronic device, comprising a memory and a processor, wherein the memory stores a computer program, and the processor is configured to run the computer program to execute the steps in any of the above method embodiments.

[0132] Specifically, the electronic device may further include a transmission device and an input / output device, wherein the transmission device is connected to the processor, and the input / output device is connected to the processor.

[0133] Specifically, in this embodiment, the processor may be configured to perform the following steps through a computer program:

[0134] S1, upon receiving a parameter configuration instruction, obtaining target molecule parameters in the parameter configuration instruction;

[0135] S2, according to the target molecule parameters, determining the associated molecules matching the target molecule in the pre-stored data of the preset database, and generating the target configuration parameters of the target molecule according to the associated configuration parameters corresponding to the associated molecules in the pre-stored data.

[0136] The above describes in detail the structure, features and effects of the present invention based on the embodiments shown in the drawings. The above is only a preferred embodiment of the present invention, but the present invention is not limited to the scope of implementation shown in the drawings. Any changes made according to the concept of the present invention, or modifications to equivalent embodiments with equivalent changes, which still do not exceed the spirit covered by the description and drawings, should be within the protection scope of the present invention.

Claims

1. A method for configuring molecular parameters, characterized in that: The parameter configuration method comprises: Upon receiving the parameter configuration instruction, obtaining the target molecule parameter in the parameter configuration instruction; According to the target molecule parameters, determining the associated molecules matching the target molecule in the pre-stored data of the preset database, and generating the target configuration parameters of the target molecule according to the associated configuration parameters corresponding to the associated molecules in the pre-stored data; Wherein, the associated configuration parameters include the proposed circuits corresponding to the associated molecules, and the parameter configuration method further includes: According to the target molecule parameters, the target proposed circuit parameters corresponding to the target molecule are determined, and the target proposed circuit parameters are compared with the proposed circuit parameters of each molecule in the pre-stored data; a molecule in the pre-stored data having the same parameters as the target proposed circuit is used as the associated molecule; in the pre-stored data, the proposed circuit corresponding to the associated molecule is obtained as the target configuration parameters to complete the configuration of the proposed circuit of the target molecule; The steps of constructing the proposed circuit corresponding to the associated molecule include: The number of quantum bits corresponding to the associated molecule is determined according to the basis set in the associated proposed circuit parameters of the associated molecule, and the quantum logic gate applied to each quantum bit is determined according to the number of electrons in the associated proposed circuit parameters; the proposed circuit corresponding to the associated molecule is constructed according to the mapping method in the associated proposed circuit parameters, the quantum bits and the quantum logic gates applied to the quantum bits.

2. The parameter configuration method according to claim 1, characterized in that: The step of determining, according to the target molecule parameters, an associated molecule matching the target molecule in pre-stored data in a preset database, and generating target configuration parameters of the target molecule according to the associated configuration parameters corresponding to the associated molecule in the pre-stored data comprises: Comparing the target molecule parameters with the molecular parameters in the pre-stored data, and calculating the similarities between the target molecule and the molecules in the pre-stored data according to the comparison results of the molecular parameters; When there is a similarity reaching a preset similarity threshold among the various similarities, a molecule in the pre-stored data whose similarity exceeds the similarity threshold is used as the associated molecule; In the pre-stored data, the associated configuration parameters corresponding to the associated molecules are obtained as the target configuration parameters.

3. The parameter configuration method according to claim 2, characterized in that: The parameter configuration method further includes: When there is no similarity reaching the similarity threshold among the various similarities, obtaining a molecule with the maximum similarity from the pre-stored data as the associated molecule; In the pre-stored data, the associated configuration parameters corresponding to the associated molecules are obtained as parameters to be edited; Acquire different molecular parameters between the associated molecule and the target molecule, wherein the molecular parameters include at least one of an atom type and an atom quantity; The target configuration parameters are generated based on the different molecular parameters between the associated molecule and the target molecule and the parameters to be edited.

4. The parameter configuration method according to claim 3, characterized in that: The step of generating the target configuration parameters based on the different molecular parameters between the associated molecule and the target molecule and the parameters to be edited comprises: Determining parameters to be updated in the parameters to be edited according to different molecular parameters between the associated molecule and the target molecule; The parameters to be updated are updated from the corresponding molecular parameters of the associated molecules to the corresponding molecular parameters of the target molecules, and the updated parameters to be edited are used as the target configuration parameters.

5. The parameter configuration method according to any one of claims 1 to 4, characterized in that: The parameter configuration method further includes: The target molecules and their corresponding target configuration parameters are stored in the database to update the database.

6. A molecular parameter configuration device, characterized in that: The parameter configuration device comprises: A target model acquisition module, used for acquiring target molecule parameters in the parameter configuration instruction when receiving the parameter configuration instruction; A target parameter configuration module, used to determine, according to the target molecule parameters, an associated molecule matching the target molecule in the pre-stored data of a preset database, and generate target configuration parameters of the target molecule according to the associated configuration parameters corresponding to the associated molecule in the pre-stored data; Wherein, the associated configuration parameters include the proposed circuits corresponding to the associated molecules, and the parameter configuration method further includes: According to the target molecule parameters, the target proposed circuit parameters corresponding to the target molecule are determined, and the target proposed circuit parameters are compared with the proposed circuit parameters of each molecule in the pre-stored data; a molecule in the pre-stored data having the same parameters as the target proposed circuit is used as the associated molecule; in the pre-stored data, the proposed circuit corresponding to the associated molecule is obtained as the target configuration parameters to complete the configuration of the proposed circuit of the target molecule; The steps of constructing the proposed circuit corresponding to the associated molecule include: The number of quantum bits corresponding to the associated molecule is determined according to the basis set in the associated proposed circuit parameters of the associated molecule, and the quantum logic gate applied to each quantum bit is determined according to the number of electrons in the associated proposed circuit parameters; the proposed circuit corresponding to the associated molecule is constructed according to the mapping method in the associated proposed circuit parameters, the quantum bits and the quantum logic gates applied to the quantum bits.

7. A storage medium, characterized in that: The storage medium stores a computer program, wherein the computer program is configured to execute the method according to any one of claims 1 to 5 when executed.

8. An electronic device comprising a memory and a processor, characterized in that: A computer program is stored in the memory, and the processor is configured to run the computer program to perform the method according to any one of claims 1 to 5.

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