CN114446401A - Method, device, product and medium for generating crystal atom coordinates by quantum circuit - Google Patents
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Abstract
The invention provides a method, a device, a product and a storage medium for generating an atomic coordinate in a crystal based on a quantum circuit, and belongs to the technical field of materials and quantum artificial intelligence. Because the method respectively corresponds the Pagli rotation RX gate, the Pagli rotation RY gate and the Pagli rotation RZ gate which are arranged in the quantum circuit to the coordinates of each atom of the crystal in the x axis, the y axis and the z axis, thereby obtaining all structural information of the crystal, the method greatly reduces the calculation resource and time cost, enables the quantum chip and the electronic chip to work well in a cooperative way, and has wide application prospect in the field of materials.
Description
Technical Field
The invention relates to the technical field of materials and quantum artificial intelligence, in particular to a method, a device, a product and a storage medium for generating an atomic coordinate in a crystal based on a quantum circuit.
Background
Artificial Neural Networks (ans), also referred to as Neural Networks (NNs) or Connection models (Connection models), are algorithmic mathematical models that Model animal Neural network behavior characteristics and perform distributed parallel information processing. The network achieves the aim of processing information by adjusting the mutual connection relationship among a large number of nodes in the network depending on the complexity of the system. Neural networks are shown that can be used to construct more accurate electron density and interaction maps.
The object of quantum computation is the quantum superposition state, and the transform in quantum computation is all possible unitary transforms. After the output is obtained, the quantum computer carries out certain measurement on the output state and gives a calculation result. The quantum computation greatly expands the classical computation, which is a special class of quantum computation. The most essential features of quantum computing are quantum superposition and quantum coherence. The transformation of each superposed component by the quantum computer is equivalent to a classical calculation, all the classical calculations are completed simultaneously and superposed according to a certain probability amplitude to give an output result of the quantum calculation. This type of computation is called quantum parallel computation.
The research on the crystal structure is the basis of the physicochemical properties of the solid material, and how to acquire the whole crystal structure information by only partial crystal structure information is an urgent problem to be solved. Although the classical deep learning method is adopted to obtain good performance of atomic coordinates in a generated crystal, the existing method needs a large amount of computing resources and is long in time consumption, so that the quantum chip and the electronic chip cannot work well in a coordinated mode.
Disclosure of Invention
The present invention has been made to solve the above-described problems, and an object of the present invention is to provide a method, an apparatus, a product, and a storage medium for generating crystal atomic coordinates based on a quantum wire.
The invention provides a method for generating atomic coordinates in crystal based on quantum wires, which is characterized by comprising the following steps: encoding partial crystal structure information of the crystal into a partial crystal structure quantum state density matrix; inputting the quantum state density matrix of a part of crystal structure into three parametric quantum circuits for evolution, and respectively measuring the evolution results to obtain expected values; loss function calculation and gradient updating are carried out based on expected values, the trained and tested model can be used for generating three coordinate values of all atoms in the crystal according to partial crystal structure information, wherein, the three parametric quantum wires are a first parametric quantum wire, a second parametric quantum wire and a third parametric quantum wire respectively, the quantum logic gate used by the first parametric quantum wire is composed of a Pagli rotation RX gate and an entanglement gate, the circuit is used for generating the coordinates of each atom of the crystal on an x axis, a quantum logic gate used by the second parameterized quantum circuit consists of a Paglie rotation RY gate and an entanglement gate, the line is used for generating the coordinates of each atom of the crystal on the y axis, and the quantum logic gate used by the third parameterized quantum line is composed of a Pally rotation RZ gate and an entanglement gate, and the line is used for generating the coordinates of each atom of the crystal on the z axis.
In the method provided by the invention, the method also has the following characteristics: the arrangement modes of the quantum logic gates in the three parametric quantum circuits and the phase parameter values of the Pauli revolving gates arranged at the same positions are the same.
In the method provided by the invention, the method also has the following characteristics: the training can be performed by adopting a first training mode or a second training mode.
In the method provided by the invention, the method also has the following characteristics: wherein, the first training mode comprises: step S1, calculating by adopting a preset loss function and outputting a calculation result; and step S2, optimizing the parameter value of the calculation result by using a gradient optimizer.
In the method provided by the invention, the method also has the following characteristics: wherein, the second training mode comprises: step S1, embedding and as part of another model parameterized quantum wires; step S2, calculating by adopting a preset loss function and outputting a calculation result; and step S3, optimizing the parameter value of the calculation result by using a gradient optimizer.
In the method provided by the invention, the method also has the following characteristics: wherein encoding partial crystal structure information of the crystal into a partial crystal structure quantum state density matrix comprises: normalizing part of crystal structure information with the length of n to obtain a corresponding normalized vector; resetting the normalized vector to obtain a quantum state right vector; performing conjugation transpose on the quantum state right vector to obtain a quantum state left vector; and performing outer product on the quantum state right vector and the quantum state left vector to obtain the n x n dimensional quantum state density matrix with the partial crystal structure.
In the method provided by the invention, the method also has the following characteristics: wherein, the test includes: encoding the preset crystal structure information, inputting three parametric quantum circuits for evolution, and outputting an evolution result; and measuring the evolution result to obtain all the atom coordinates in the preset crystal.
The invention provides a device for generating atomic coordinates in crystal based on quantum wires, which is characterized by comprising the following components: the partial crystal structure quantum state density matrix acquisition module is used for encoding partial crystal structure information of the crystal into a partial crystal structure quantum state density matrix; the expected value acquisition module is used for inputting the quantum state density matrix of the partial crystal structure into three parametric quantum circuits for evolution and respectively measuring an evolution result to obtain an expected value; the three coordinate value acquisition modules of all atoms in the crystal perform loss function calculation and gradient updating based on expected values, and the trained and tested model can be used for generating three coordinate values of all atoms in the crystal according to part of crystal structure information; the three parametric quantum wires are respectively a first parametric quantum wire, a second parametric quantum wire and a third parametric quantum wire; the quantum logic gate used by the first parameterized quantum wire consists of a pauli rotation RX gate and an entanglement gate, the wire being used to generate the coordinates of the individual atoms of the crystal in the x-axis; the quantum logic gate used by the second parameterized quantum circuit is composed of a Pally rotation RY gate and an entanglement gate, and the circuit is used for generating the coordinate of each atom of the crystal on the y axis; the quantum logic gates used by the third parameterized quantum wire, which is used to generate the z-axis coordinates of the individual atoms of the crystal, consist of a pauli rotation RZ gate and an entanglement gate.
The invention provides an electronic product comprising a memory and a processor, characterized in that the memory has a computer program stored therein, and the processor is arranged to run the computer program stored therein to perform any of the above-mentioned methods of generating coordinates of atoms in a crystal based on quantum wires.
The present invention provides a storage medium storing a computer program which can be arranged to perform any one of the above methods of generating atomic coordinates in a crystal based on quantum wires when executed.
Action and Effect of the invention
According to the method for generating the atomic coordinates in the crystal based on the quantum circuit, the Dolly rotating RX gate, the Dolly rotating RY gate and the Dolly rotating RZ gate which are arranged in the quantum circuit are respectively in one-to-one correspondence with the coordinates of each atom of the crystal in the x axis, the y axis and the z axis, so that all structural information of the crystal is obtained, and therefore the method greatly reduces the calculation resources and time cost, enables the quantum chip and the electronic chip to work well in a cooperative mode, and has wide application prospects in the field of materials.
Drawings
FIG. 1 is a general flow diagram of a method for generating atomic coordinates in a crystal based on quantum wires in an embodiment of the invention;
FIG. 2 is a schematic diagram of the structure of a parameterized quantum wire in an embodiment of the invention;
FIG. 3 is a schematic flow chart of obtaining a quantum state density matrix of a partial crystal structure according to an embodiment of the present invention;
fig. 4 is a schematic structural diagram of an apparatus for generating atomic coordinates in a crystal based on quantum wires in an embodiment of the present invention.
Detailed Description
In order to make the technical means, the creation features, the achievement objects and the functions of the present invention easy to understand, the method, the apparatus, the product and the medium for generating the crystal atomic coordinates based on the quantum wires according to the present invention are specifically described below with reference to the embodiments and the accompanying drawings.
< example >
FIG. 1 is a general flow diagram of a method for generating atomic coordinates in a crystal based on quantum wires in an embodiment of the invention; fig. 2 is a schematic diagram of the structure of a parameterized quantum wire in an embodiment of the invention.
As shown in fig. 1-2, the method for generating coordinates of atoms in a crystal based on quantum wires in the embodiment of the present invention includes the following steps:
and step S1, encoding partial crystal structure information of the crystal into a partial crystal structure quantum state density matrix.
Fig. 3 is a schematic flow chart of obtaining a quantum state density matrix with a partial crystal structure in an embodiment of the invention.
Referring to fig. 3, the method for obtaining the quantum state density matrix with the partial crystal structure in the embodiment includes the following steps:
and step S1-1, normalizing the partial crystal structure information (high-dimensional data) with the length of n to obtain a corresponding normalized vector.
And step S1-2, after the normalized vector is converted into a complex form, resetting to obtain the quantum state right vector of n x 1 dimension.
And step S1-3, the quantum state right vectors of n x 1 dimensions are conjugated and transposed to obtain the 1 x n dimensional quantum state left vectors.
And step S1-4, performing outer product on the n-1 dimensional quantum state right vector and the 1-n dimensional quantum state left vector to obtain the n-n dimensional partial crystal structure quantum state density matrix.
And S2, inputting the partial crystal structure quantum state density matrix output in the step S1-4 into three parametric quantum circuits for evolution, and respectively measuring the evolution results to obtain expected values.
Referring to fig. 2, in the present embodiment, the three parametric quantum wires are a first parametric quantum wire, a second parametric quantum wire and a third parametric quantum wire, respectively.
The quantum logic gates used by the first parameterized quantum wire, which is used to generate the coordinates of the individual atoms of the crystal in the x-axis, are composed of a pauli rotation RX gate and an entanglement gate.
The quantum logic gates used by the second parameterized quantum wire, which is used to generate the coordinates of the individual atoms of the crystal in the y-axis, are composed of a pauli rotation RY gate and an entanglement gate.
The quantum logic gates used by the third parameterized quantum wire, which is used to generate the z-axis coordinates of the individual atoms of the crystal, consist of a pauli rotation RZ gate and an entanglement gate.
In this embodiment, the quantum logic gates of the three parametric quantum wires for generating three coordinates of each atom of the crystal are arranged in the same manner, except that the placement RX gate (first parametric quantum wire) for generating x-axis coordinates, the placement RY gate (second parametric quantum wire) for generating y-axis coordinates, the placement RZ gate (third parametric quantum wire) for generating z-axis coordinates, and the phase parameter values of the revolving gates of the three parametric quantum wires at the same placement positions are the same, as shown in fig. 2, and the phase parameter values (θ 1) of RX (θ 1), RY (θ 1), and RZ (θ 1) in the three parametric quantum wires corresponding to one atom are the same.
In this embodiment, four atoms of the crystal are exemplarily shown, each atom corresponds to three parameterized quantum wires, all atoms of the crystal are traversed and evolved in the parameterized quantum wires, and the evolution results are respectively measured to obtain expected values of all atomic coordinates of the crystal.
Referring to fig. 2, any first parameterized quantum wire is denoted Qi1, where i denotes the ith atom of the crystal, and 1 denotes the coordinate of the ith atom on the x-axis; any second parameterized quantum wire is denoted Qi2, where i denotes the ith atom of the crystal, and 2 denotes the coordinate of the ith atom on the y-axis; any third parameterized quantum wire is denoted Qi3, where i denotes the ith atom of the crystal, 3 denotes the coordinate of the ith atom on the y-axis, and in this embodiment, i is 4. The quantum wires in fig. 2 may thus be numbered in the following order Q11, Q21, Q31, Q41, Q12, Q22, Q32, Q42, Q13, Q23, Q33, Q43. Such as: the coordinates of the first atom in the x, y, and z axes may be represented by Q11, Q12, and Q13.
And step S3, calculating a loss function and updating the gradient based on the expected value obtained in step S2, wherein the trained and tested model can be used for generating three coordinate values of all atoms in the crystal according to the partial crystal structure information.
In this embodiment, the training may be performed by using a first training mode or a second training mode. Wherein, the first training mode comprises the following steps:
and step S3-1, calculating by adopting a preset loss function and outputting a calculation result.
And step S3-2, optimizing the parameter value of the calculation result by using a gradient optimizer.
The second training mode in this embodiment includes the following steps:
step S3-1, embed and part of another model parametric quantum wires.
And step S3-2, calculating by adopting a preset loss function and outputting a calculation result.
And step S3-3, optimizing the parameter value of the calculation result by adopting a gradient optimizer.
The loss function and the gradient optimizer in this embodiment are both the loss function and the gradient optimizer in the prior art.
The test in this example includes the following steps:
encoding preset crystal structure information (existing crystal structure information), inputting three parametric quantum circuits for evolution, and outputting an evolution result; and measuring the evolution result to obtain all the atom coordinates in the preset crystal.
Fig. 4 is a schematic structural diagram of an apparatus for generating atomic coordinates in a crystal based on quantum wires in an embodiment of the present invention.
Referring to fig. 4, the apparatus 100 for generating coordinates of atoms in a crystal based on quantum wires in the embodiment of the present invention includes a partial crystal structure quantum state density matrix acquisition module 10, an expected value acquisition module 20, and three coordinate value acquisition modules 30 for all atoms in the crystal.
The partial crystal structure quantum state density matrix obtaining module 10 is used for encoding partial crystal structure information of the crystal into a partial crystal structure quantum state density matrix.
The expected value acquisition module 20 is configured to input the partial crystal structure quantum state density matrix into three parameterized quantum lines for evolution, and measure the evolution results respectively to obtain expected values.
The three coordinate value obtaining module 30 for all atoms in the crystal is used for performing loss function calculation and gradient update based on the expected value, and the trained and tested model can be used for generating three coordinate values of all atoms in the crystal according to part of the crystal structure information.
Effects and effects of the embodiments
According to the method for generating the coordinates of the atoms in the crystal based on the quantum circuit, because the Pauli rotary RX gate, the Pauli rotary RY gate and the Pauli rotary RZ gate which are arranged in the quantum circuit respectively correspond to the coordinates of each atom of the crystal on the x axis, the y axis and the z axis one by one, so that all structural information of the crystal is obtained, the method greatly reduces the calculation resources and the time cost, enables the quantum chip and the electronic chip to work well in a coordinated manner, and has wide application prospects in the field of materials.
Further, the parameterized quantum circuit related to this embodiment includes a qubit circuit and an adjustable parametric sub-logic gate, and different kinds of quantum logic gates (RX gate, RY gate, RZ gate) are added to different circuits to adjust the evolution process of the quantum state, and a phase value in the quantum gate is used as a training parameter, and is trained to converge through a gradient descent algorithm, so that the initial state of the quantum reaches an expected final state of the quantum after being evolved through the circuit, and therefore, the parameterized quantum circuit can greatly reduce the training parameters and enable the model to converge quickly.
Further, the model based on the parameterized quantum circuit provided by this embodiment can be directly trained, and can also be embedded in other models for training, so that the method can not only improve the training speed of the model based on the parameterized quantum circuit, but also improve the training speed of another model embedded with the parameterized quantum circuit, and has a wide application prospect.
The above embodiments are preferred examples of the present invention, and are not intended to limit the scope of the present invention.
Claims (10)
1. A method for generating coordinates of atoms in a crystal based on quantum wires, comprising:
encoding partial crystal structure information of the crystal into a partial crystal structure quantum state density matrix;
inputting the partial crystal structure quantum state density matrix into three parametric quantum circuits for evolution, and respectively measuring the evolution results to obtain expected values;
performing loss function calculation and gradient updating based on the expected value, wherein the trained and tested model can be used for generating three coordinate values of all atoms in the crystal according to partial crystal structure information,
wherein the three parametric quantum wires are a first parametric quantum wire, a second parametric quantum wire, and a third parametric quantum wire, respectively,
the quantum logic gates used by the first parameterized quantum wires, consisting of a pauli rotation RX gate and an entanglement gate, are used to generate the coordinates of the individual atoms of the crystal in the x-axis,
the quantum logic gate used by the second parameterized quantum wire is composed of a Pally rotation RY gate and an entanglement gate, the wire is used for generating the coordinates of each atom of the crystal on the y axis,
the quantum logic gate used by the third parameterized quantum wire consists of a pauli rotation RZ gate and an entanglement gate, which is used to generate the z-axis coordinate of each atom of the crystal.
2. The method of claim 1, wherein:
and the arrangement modes of the quantum logic gates in the three parametric quantum circuits and the phase parameter values of the Pauli revolving gates arranged at the same positions are the same.
3. The method of claim 1, wherein:
wherein, the training can adopt a first training mode or a second training mode for training.
4. The method of claim 3, wherein:
wherein the first training mode comprises:
step S1, calculating by adopting a preset loss function and outputting a calculation result;
and step S2, optimizing the parameter value of the calculation result by using a gradient optimizer.
5. The method of claim 3, wherein:
wherein the second training mode comprises:
a step S1 of embedding and as part of another model the parameterized quantum wires;
step S2, calculating by adopting a preset loss function and outputting a calculation result;
and step S3, optimizing the parameter value of the calculation result by using a gradient optimizer.
6. The method of claim 1, wherein:
wherein encoding partial crystal structure information of the crystal into a partial crystal structure quantum state density matrix comprises:
normalizing the partial crystal structure information with the length of n to obtain a corresponding normalized vector;
resetting the normalized vector to obtain a quantum state right vector;
performing conjugation transpose on the quantum state right vector to obtain a quantum state left vector;
and performing outer product on the quantum state right vector and the quantum state left vector to obtain the n-dimensional quantum state density matrix with the partial crystal structure.
7. The method of claim 1, wherein:
wherein the testing comprises:
encoding preset crystal structure information, inputting the three parametric quantum circuits for evolution, and outputting an evolution result;
and measuring the evolution result to obtain all atomic coordinates in the preset crystal.
8. An apparatus for generating coordinates of atoms in a crystal based on quantum wires, comprising:
the partial crystal structure quantum state density matrix acquisition module is used for encoding partial crystal structure information of the crystal into a partial crystal structure quantum state density matrix;
the expected value acquisition module is used for inputting the partial crystal structure quantum state density matrix into three parametric quantum circuits for evolution and respectively measuring an evolution result to obtain an expected value;
the three coordinate value acquisition modules of all atoms in the crystal perform loss function calculation and gradient updating based on the expected value, and the trained and tested model can be used for generating three coordinate values of all atoms in the crystal according to part of crystal structure information;
wherein the three parametric quantum wires are a first parametric quantum wire, a second parametric quantum wire and a third parametric quantum wire, respectively;
the quantum logic gate used by the first parameterized quantum wire is composed of a Poyley rotating RX gate and an entanglement gate, and the wire is used for generating the coordinate of each atom of the crystal on the x axis;
the quantum logic gate used by the second parameterized quantum circuit is composed of a Paly rotation RY gate and an entanglement gate, and the circuit is used for generating the coordinate of each atom of the crystal on the y axis;
the quantum logic gate used by the third parameterized quantum wire consists of a pauli rotation RZ gate and an entanglement gate, and this wire is used to generate the z-axis coordinate of each atom of the crystal.
9. An electronic product comprising a memory and a processor, wherein the memory has a computer program stored therein, and the processor is configured to execute the computer program stored therein to perform the method of generating coordinates of atoms in a crystal based on quantum wires according to any one of claims 1 to 7.
10. A storage medium storing a computer program which can be set up so as when executed to perform the method of generating coordinates of atoms in a crystal based on quantum wires according to any one of claims 1 to 7.
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| CN118014094A (en) * | 2024-04-09 | 2024-05-10 | 国开启科量子技术(安徽)有限公司 | Quantum computing method, quantum circuit, device and medium for determining function classification |
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