CN-122003716-A - Device for determining a solution to a problem associated with a chemical product

CN122003716ACN 122003716 ACN122003716 ACN 122003716ACN-122003716-A

Abstract

The present invention relates to an apparatus for generating a characteristic of a chemical product. The providing unit provides an electronic structural representation of a molecular structure of the chemical product, the electronic structural representation comprising a) a first portion indicative of an active space and b) a second portion indicative of an inactive space. The determination unit causes the quantum computer to generate and provide a first portion of the quantum computing solution and causes the classical computer to generate and provide a second portion of the classical computing solution. The computing unit generates a solution of the electronic structural representation by combining the solution of the first part and the solution of the second part, wherein the combining comprises generating an interaction representation associated with a combination of the active space and the inactive space, and causing the classical computer and/or the quantum computer to provide the solution of the interaction representation.

Inventors

P. Pinsky
S. Cankel
M. Matale
M. KUHN
DEGLMANN PETER

Assignees

巴斯夫欧洲公司

Dates

Publication Date: 20260508
Application Date: 20240925
Priority Date: 20230926

Claims (15)

1. An apparatus for generating a property associated with a chemical product, wherein the chemical product comprises one or more molecular structures, wherein the apparatus comprises: An electronic structure representation providing unit for providing an electronic structure representation associated with a molecular structure of the chemical product, and the electronic structure representation comprising a) a first part of the electronic structure representation, the first part being indicative of an active space comprising a part of the electronic structure associated with the molecular structure, and b) a second part of the electronic structure representation, the second part being indicative of an inactive space comprising another part of the electronic structure associated with the molecular structure, wherein a property associated with the chemical product depends on the active space and the inactive space, A solution determination unit for causing a quantum computer to generate and provide a quantum computing solution of a first part of the electronic structure representation and for causing a classical computer to generate and provide a classical computing solution of a second part of the electronic structure representation, an A solution computation unit for generating a solution of the electronic structure representation by combining a solution of the first part and a solution of the second part, wherein a quantum computation solution of the first part and a classical computation solution of the second part are computationally combined to generate a property associated with the chemical product, wherein computationally combining comprises generating an interaction representation associated with a combination of active space and inactive space, and causing a classical computer and/or a quantum computer to provide the solution of the interaction representation.
2. The apparatus of claim 1, wherein the interaction representation comprises a) an association within the inactive space, and/or b) an association between the active space and the inactive space.
3. The apparatus according to any one of claims 1 and 2, wherein the electronic structure representation is further associated with a predefined electronic track, wherein the first and second portions of the electronic structure representation are defined by the electronic track being part of the active space and the electronic track being part of the inactive space, respectively.
4. An apparatus according to claim 3, wherein the electronic tracks are adaptable according to the amount of the electronic structure representation, wherein the apparatus further comprises an iteration control unit adapted to control iterations to minimize or maximize the amount of the electronic structure representation relative to the electronic tracks, wherein the iterations comprise providing a starting electronic track and generating a solution of the electronic structure representation, or generating a solution of the electronic structure representation indicating a first part of the active space of the starting electronic tracks, modifying the starting electronic tracks based on the generated solution and generating a further solution for the modified electronic tracks, and repeating the electronic track modification and the generation until the amount of the electronic structure representation is maximized or minimized relative to a given criterion.
5. The apparatus of claim 4, wherein the quantity refers to energy of the electronic structure defining the electronic structure representation, wherein the iterating refers to minimizing energy of the electronic structure to solve the electronic structure representation.
6. The apparatus according to any one of claims 1 to 5, wherein the interactive representation comprises an association between electron orbitals of at least one electron orbit belonging to the inactive space or an association between electron orbitals inside and outside the active space during a combination of the solution of the first part and the solution of the second part.
7. The apparatus according to claim 6, wherein the solution determination unit is adapted to further cause the quantum computer to generate and provide probability densities as part of a quantum computing solution of the first part, the probability densities describing joint probabilities of at least three electrons being located at least three positions, respectively, wherein the interaction means that by utilizing a solution of the first part indicative of the probability densities, the correlations are included during combining the solution of the first part and the solution of the second part.
8. The apparatus of claim 6, wherein the interaction representation includes the correlations by utilizing density functional theory that is dependent on electron density.
9. The apparatus of claim 8, wherein the utilization of the density functional theory comprises adding a top-bit density functional to a combination of a quantum computing solution of the first portion and a classical computing solution of the second portion, wherein the top-bit density functional is based on a top-bit pair density and the electron density indicative of a probability that two electrons of different spins occupy a same location in space.
10. The device according to any of the preceding claims, wherein the device further comprises a preparation unit adapted to prepare the electronic structure representation by introducing a long-range portion of a two-electron interaction and a short-range portion of the two-electron interaction in the electronic structure representation.
11. A system for generating a property associated with a chemical product, wherein the system comprises: a quantum computer adapted to perform quantum mechanical calculations, and Apparatus according to any one of the preceding claims, wherein the apparatus is adapted to cause the quantum computer to perform quantum mechanical calculations.
12. A computer-implemented method for generating a property associated with a chemical product, wherein the chemical product comprises one or more molecular structures, wherein the method comprises: Providing an electronic structure representation associated with a molecular structure of the chemical product, and the electronic structure representation comprising a) a first portion of the electronic structure representation, the first portion being indicative of an active space comprising a portion of the electronic structure associated with the molecular structure, and b) a second portion of the electronic structure representation, the second portion being indicative of an inactive space comprising another portion of the electronic structure associated with the molecular structure, wherein a property associated with the chemical product depends on the active space and the inactive space, Causing a quantum computer to generate and provide a quantum computing solution for a first portion of the electronic structural representation and causing a classical computer to generate and provide a classical computing solution for a second portion of the electronic structural representation, and Generating a solution of the electronic structural representation by combining the solution of the first part and the solution of the second part, wherein a quantum computing solution of the first part and a classical computing solution of the second part are computationally combined to generate a property associated with the chemical product, wherein computationally combining comprises generating an interaction representation associated with a combination of active space and inactive space, and causing a classical computer and/or quantum computer to provide the solution of the interaction representation.
13. A computer program product for generating characteristics associated with a chemical product, wherein the computer program product comprises program code means for causing an apparatus according to any one of claims 1 to 10 to perform the method according to claim 12.
14. An apparatus for determining a technical application characteristic of a chemical product, wherein the apparatus comprises: an input unit configured to receive an electronic structural representation associated with one or more molecular structures of the chemical product, The device according to any one of claim 1 to 10, A property determination unit configured to generate the technology application property based on a solution of the interactive representation of the one or more molecular structures.
15. An apparatus for determining a target chemical product comprising a target technology application property, wherein the apparatus comprises: a target property providing unit configured to provide a target technology application property and a potential chemical product, A property determination unit for determining a technical application property of the potential chemical product using the device according to claim 14, An iteration unit configured to compare the determined technology application characteristic of the potential chemical product with the target technology application characteristic and based on the comparison, i) determine the potential chemical product as the target chemical product, or ii) provide a new potential chemical product and repeat the determination of the technology application characteristic with the new potential chemical product, and A control data generation unit configured to generate control data for producing the determined target chemical product.

Description

Device for determining a solution to a problem associated with a chemical product Technical Field The present invention relates to an apparatus, method and computer program product for generating characteristics associated with a chemical product. Further, the invention relates to a system for generating a property associated with a chemical product, the system comprising the device. Furthermore, the present invention relates to an apparatus, method and/or computer program product for determining a characteristic of a technical application using an apparatus, method and/or computer program product for generating a characteristic associated with a chemical product. Further, the present invention relates to an apparatus, method and computer program product for determining a target chemical product comprising a target technology application property using an apparatus, method and/or computer program product for determining a technology application property. Background Quantum computers are generally a completely new class of computing systems that allow problem computation to be performed using the special behavior of quantum mechanical systems, whereas conventional computers cannot complete them in any reasonable time, where appropriate. Disclosure of Invention It is an object of the present invention to provide an apparatus, a method, a system and a computer program product which allow to increase the efficiency and effectiveness of the calculation of electronic structural problems with quantum computers, i.e. to reduce the calculation time and the required calculation resources, with the same quality. In addition, the chemical industry sells chemical products with specific technical application characteristics. At the heart of any chemical product is a chemical molecule or combination of chemical molecules, e.g., a chemical product includes one or more chemical molecules that determine the properties of the chemical product. The properties of the chemical monomers or oligomers may be determined, for example, by extrapolation to determine the properties of the chemical polymer. Chemical products having one or more chemical molecules of one or more types are highly complex real world systems containing a plurality of interacting electrons that constitute the properties of the chemical molecule and thus of the chemical product. Therefore, the complexity of capturing chemical molecules by reflecting the atom types, chemical bonds between atoms of the same and/or different types, the three-dimensional structure of the atomic arrangement, interactions between atoms in the three-dimensional arrangement, and especially the sub-atomic structure consisting of electrons and electron density is extremely important in the calculation. Such highly complex molecular structures are typically described by electronic structural problems, such as by using schrodinger equations that utilize hamiltonian. To allow solving such complex electronic structural problems, approximation methods may be used. However, by approximation, the characteristics derived from electronic correlations may not be adequately reflected in most systems. Thus, it is desirable to include as much of the electronic relevance of the real world system as possible to obtain results that are as close as possible to the real world technical application characteristics of the chemical molecule. This is particularly important for the chemical industry which produces chemical products based on the generation of chemical molecules, their characteristics and production recipes, thereby producing corresponding real world chemical products with corresponding characteristics. Electronic structure calculations are essential in the process for designing experimental setups, where the number of experiments producing real world chemical molecules with desired properties typically depends on the accuracy of the results of the calculated electronic structure problems and the accuracy of the properties determined from the results. Obtaining a highly accurate solution can be an NP-hard problem—meaning that classical computers take decades to solve. Thus, in many real world scenarios where practically relevant chemical molecules with enhanced or new properties are developed, it is not possible to generate such accurate solutions. This results in denser laboratory work, inefficiency and increased time to develop new chemical molecules. As the environmental impact of chemical development and the chemical industry must adjust the rate of their chemical backbones and chemical products, it is advantageous to improve the development of new or enhanced chemical products, particularly via more accurate solutions to electronic structural problems. Embedding quantum computing into such a development cycle may provide a solution to this problem. However, embedding of quantum computing is itself a challenge. Accordingly, the apparatus, systems, methods, and computer program products discl