Information processing device, information processing method, and program

Abstract

To accurately infer a stable structure of molecules.SOLUTION: An information processing device includes a processor. The processor defines a first structure in which molecules are arranged at a first candidate coordinate of a pore of a matrix having the pore, calculates energy of the first structure, associates first disposition information relating to the arrangement of the molecules and the first structure, based on the calculated energy of the first structure, and outputs it as a candidate structure.SELECTED DRAWING: Figure 1

Description

Technical Field

[0001] The present disclosure relates to an information processing apparatus, an information processing method, and a program.

Background Art

[0002] In adsorption separation, membrane separation, molecular isolation, etc., obtaining information on the adsorption force of molecules adsorbed and included in pores having a periodic structure has important significance in searching for membranes, materials, separation, etc. The adsorption force can be estimated from the energy change before and after adsorption in the most stable structure in a state where molecules are adsorbed and included in the pores. Therefore, it is important to determine the most stable structure.

[0003] Although the energy change before and after adsorption can be obtained using the density functional method (DFT) as an electronic state calculation method based on the density functional theory, DFT requires a huge amount of time for a single-point calculation (calculation of one structure). Therefore, it is very difficult to calculate the energy change in all possible conformations of the adsorbed molecules and estimate the most stable structure of the molecules in the pores.

[0004] In addition, since the adsorption in the pores is an adsorption-desorption equilibrium, the energy change for exploring the most stable structure originally requires obtaining the free energy change. The calculation of the free energy further requires a computationally intensive vibration calculation or phonon calculation, and thus takes more time. As a result, it is virtually impossible to obtain the most stable structure of the molecules in the pores using the free energy change in existing technologies.

Prior Art Documents

Patent Documents

[0005]

Patent Document 1

Summary of the Invention

Problems to be Solved by the Invention

[0006] One of the non-limiting problems to be solved by the embodiments of the present disclosure is to accurately infer the stable structure of a molecule.

Means for Solving the Problem

[0007] According to one embodiment, an information processing apparatus includes a processor. The processor defines a first structure in which a molecule is arranged at a first candidate coordinate of the hole of a matrix having a hole, calculates the energy of the first structure, and outputs, as a candidate structure, by associating first arrangement information related to the arrangement of the molecule and the first structure based on the calculated energy of the first structure.

[0008] The processor can calculate the first arrangement information based on a value related to the energy of the matrix, a value related to the energy of the molecule, and a value related to the energy of the first structure.

[0009] The processor may define a second structure including a molecule arranged at a second candidate coordinate different from the first candidate coordinate when the first arrangement information does not satisfy the selection condition of the candidate structure, may calculate the energy of the second structure, and can calculate second arrangement information regarding the arrangement of the molecule arranged at the second candidate coordinate based on the calculated energy of the second structure.

[0010] The processor can output, as the candidate structure, by associating the second arrangement information and the second structure when the second arrangement information satisfies the selection condition.

[0011] The processor can calculate the first candidate coordinate based on information related to an atom included in the matrix and forming the hole.

[0012] The processor can calculate the first candidate coordinates by a Bayesian optimization method based on the coordinates of the atoms forming the hole. The processor can calculate the first candidate coordinates based on the coordinates of the atoms forming the hole and information related to the grid for arranging the molecule inside the hole.

[0013] The processor can arrange the molecule at the first candidate coordinates in a state where the molecule is rotated by the rotation angle. The processor can calculate the first candidate coordinates based on the coordinates of the atoms forming the hole and information related to the grid for arranging the molecule inside the hole.

[0014] The processor can arrange the molecule at the first candidate coordinates in a state where the molecule is rotated by the rotation angle. When the relationship information related to the relationship between the matrix and the molecule arranged at the first candidate coordinates satisfies the arrangement conditions, a structure including the matrix and the molecule arranged at the first candidate coordinates may be used as the first structure.

[0015] When the relationship information does not satisfy the arrangement conditions, the first candidate coordinates can be recalculated to be different coordinates. When the relationship information related to the relationship between the matrix and the molecule arranged at the first candidate coordinates satisfies the arrangement conditions, a structure including the matrix and the molecule arranged at the first candidate coordinates may be used as the first structure. When the relationship information does not satisfy the arrangement conditions, the first candidate coordinates can be recalculated to be different coordinates.

[0016] The relationship information may include at least one of information related to the distance between the matrix and the molecule and information related to the force acting between the atoms of the first structure.

[0017] The processor can calculate the first arrangement information after performing structure optimization on the first structure. The processor can calculate the first arrangement information based on the calculation result of the second derivative related to the coordinates of the atoms included in the structure-optimized first structure.

[0018] The processor can calculate the first arrangement information based on the calculation result of the second derivative related to the coordinates of the atoms included in the structure-optimized first structure. The processor can calculate the first arrangement information based on the calculation result of the second derivative related to the coordinates of the atoms included in the structure-optimized first structure.

[0019] The processor can calculate the first arrangement information based on the calculation result of the second derivative related to the coordinates of the atoms included in the structure-optimized first structure. Based on the plurality of the first arrangement information, the first arrangement information and the first structure can be associated with each other to form the candidate structure.

[0020] The plurality of the first arrangement information may include information related to the relationship between the atoms included in the matrix and the atoms included in the molecule.

[0021] The matrix may be a metal-organic framework, a covalent organic framework, a zeolite, or an organic molecular crystal.

[0022] According to one embodiment, an information processing method includes a processor defining a first structure in which a molecule is arranged at a first candidate coordinate of a pore of a matrix having pores, calculating the energy of the first structure, associating the first arrangement information related to the arrangement of the molecule and the first structure based on the calculated energy of the first structure, and outputting them as a candidate structure. including this.

[0023] According to one embodiment, a program causes a processor to define a first structure in which a molecule is arranged at a first candidate coordinate of a pore of a matrix having pores, calculate the energy of the first structure, associate the first arrangement information related to the arrangement of the molecule and the first structure based on the calculated energy of the first structure, and output them as a candidate structure. execute this.

Brief Description of the Drawings

[0024]

Figure 1

Figure 2

Figure 3

Figure 4

Figure 5

Mode for Carrying Out the Invention

[0025] The problems to be solved by the embodiments of the present disclosure are not limited to the problems described above, and as examples of some problems that are not further limited, the problems corresponding to the effects described in the embodiments can also be cited. That is, the problems corresponding to any at least one of the effects described in the description of the embodiments of the present disclosure can be the problems to be solved in the present disclosure.

[0026] Hereinafter, embodiments of the present invention will be described with reference to the drawings. The drawings and the description of the embodiments are shown as examples and do not limit the present invention.

[0027] FIG. 1 is a block diagram schematically showing an information processing apparatus according to an embodiment. The information processing apparatus 10 includes an input / output I / F 100, a storage unit 102, and a processing unit 104. The information processing apparatus 10 is, for example, an apparatus for searching for a stable state in adsorption.

[0028] The input / output I / F 100 is an interface that connects the information processing apparatus 10 to the outside. The information processing apparatus 10 can transmit and receive data to and from the outside via the input / output I / F 100.

[0029] The storage unit 102 stores data, information, etc. necessary for the operation of the information processing apparatus 10. The storage unit 102 may include, for example, various RAMs (Random Access Memories), etc., or may include a storage module. In FIG. 1, the information processing apparatus 10 is configured to include the storage unit 102, but is not limited thereto. At least a part of the storage unit 102 may be provided outside the information processing apparatus 10 and may be portable so that necessary data, etc. can be transferred to the inside of the information processing apparatus 10 via the input / output I / F 100.

[0030] The processing unit 104 is a circuit that executes processing in the information processing apparatus 10, and can include, for example, one or more processors, one or more accelerators, etc. Hereinafter, processors, accelerators, etc. may be collectively referred to as a processing circuit. One or more processing circuits, similar to the storage unit 102, at least a part of which exists outside the information processing apparatus 10 and can operate in cooperation.

[0031] In addition, the information processing apparatus 10 appropriately includes modules, units, etc. for fulfilling the functions of the information processing apparatus 10, such as a power supply device, a control circuit, etc. Further, the information processing apparatus 10 does not necessarily have to be a single device and can also operate as a part of an information processing system.

[0032] FIG. 2 is a block diagram schematically showing an information processing system according to an embodiment. The information processing system 1 can include one or more information processing apparatuses 10 and one or more storage apparatuses 20. When a plurality of information processing apparatuses 10 are provided, the plurality of information processing apparatuses 10 can operate in cooperation.

[0033] The storage device 20 is a storage device provided outside the information processing apparatus 10, and a database, etc. using the stored data may be constructed. In FIG. 2, one storage device 20 is provided, but is not limited thereto, and a plurality of storage devices 20 may be provided.

[0034] The information processing apparatus 10 can be appropriately connected to other information processing apparatuses 10 and / or storage apparatuses 20 via a communication line or the like and operate in cooperation as part of one information processing system. That is, in the present disclosure, when simply described as an information processing apparatus, this information processing apparatus can be paraphrased as an information processing system.

[0035] FIG. 3 is a flowchart showing a non-limiting example of the processing of the information processing apparatus according to an embodiment.

[0036] The processing unit 104 defines a host and a molecule (S100). The host may be a structure in which pores are formed, for example, a porous body. Specific examples of the host include metal-organic frameworks, covalent organic frameworks, zeolites, and organic molecular crystals, but are not limited thereto, and may be a porous body having a periodic structure or a structure in which pores exist in a giant isolated molecular system. The molecule is a molecule adsorbed in the pores of the host, and the information processing apparatus 10 searches for a stable structure in which the molecule is adsorbed on the host.

[0037] The information on the host and the molecule may be defined by the user's selection via the input / output I / F 100. As another example, the processing unit 104 may sequentially select and define from a set of host candidates and a set of molecule candidates for each host candidate.

[0038] The processing unit 104 sets conditions (S102). The conditions include, as non-limiting examples, at least one of arrangement conditions, calculation conditions, or end conditions.

[0039] The arrangement condition is, for example, a constraint condition related to the arrangement of molecules inside the pores of the host.

[0040] The calculation conditions are conditions such as the enthalpy change at a desired temperature and the free energy change at a desired temperature. These conditions can be set as adsorption conditions for obtaining the stable structure of the matrix that the user wants to obtain. Also, the processing unit 104 can automatically set these conditions based on information such as the matrix and molecules.

[0041] The end conditions are the arrangement of molecules and the end conditions of the calculation.

[0042] The processing unit 104 performs initialization for executing the calculation (S104).

[0043] The processing unit 104 arranges a molecule at the first candidate coordinates inside the pores of the matrix to define a first structure (S106). If the molecule arrangement conditions are set in S102, the processing unit 104 may repeatedly execute the molecule arrangement until the arranged molecule satisfies the arrangement conditions. As another example, the processing unit 104 may select the first candidate coordinates from the coordinates that satisfy the molecule arrangement conditions. The arrangement conditions can be, for example, threshold processing with a predetermined value for the force when a molecule is arranged at the candidate coordinates, or threshold processing with a predetermined value for the distance between the atoms constituting the molecule and the atoms constituting the pores when a molecule is arranged at the candidate coordinates, but is not limited thereto.

[0044] The processing unit 104 can calculate and select the first candidate coordinates based on, for example, information related to the atoms contained in the matrix and forming the pores of the matrix (type of atoms, coordinate information, etc.). As a non-limiting example, the processing unit 104 can calculate the first candidate coordinates by Bayesian optimization based on the atoms constituting the pores of the matrix and the adsorbed molecules.

[0045] As another non-limiting example, the processing unit 104 can calculate the first candidate coordinates under the condition of arranging molecules on this grid (grid search) by using information such as the coordinates of atoms constituting the pores of the matrix and a grid virtually formed inside the pores. When forming the grid, the processing unit 104 can calculate candidate coordinates based on information related to the grid, such as the pitch of the grid or the formation range of the grid.

[0046] The processing unit 104 may also determine whether to automatically execute the above optimization. That is, as a non-limiting example, when performing automatic optimization, the processing unit 104 may obtain candidate coordinates by Bayesian optimization, and when not performing automatic optimization, may obtain candidate coordinates by grid search. The same applies to the second and subsequent iterations.

[0047] In addition, the processing unit 104 can also arrange the molecules at the candidate coordinates in a state where the molecules are rotated by the rotation angle. By performing this process, the processing unit 104 can arrange the molecules at the candidate coordinates considering rotation, rather than simply arranging the molecules in the same posture.

[0048] When the relationship information related to the relationship between the matrix and the molecules arranged at the first candidate coordinates satisfies the arrangement conditions, the processing unit 104 can use the structure including the matrix and the molecules arranged at the first candidate coordinates as the first structure. The relationship information may include at least one of information related to the distance between the matrix and the molecules as described above or information related to the force acting between the atoms of the structure in which the molecules are arranged.

[0049] When the molecule does not meet the predetermined requirements when placed in the pore, for example, the processing unit 104 can use different candidate coordinates as the first candidate coordinates without making such placement. The processing unit 104 can re-calculate the candidate coordinates using the same method as the method by which the first candidate coordinates were initially calculated. By this processing, appropriate candidate coordinates can be set. If the first candidate coordinates cannot be set appropriately, the processing unit 104 may, for example, alert that the selection conditions are inappropriate.

[0050] The processing unit 104 calculates arrangement information for the molecule arranged in S106 (S108). The processing unit 104 calculates first arrangement information based on a value related to the energy of the host, a value related to the energy of the molecule, and a value related to the energy of the first structure in which the molecule is approaching (adsorbing) the host. When the calculation conditions are set in S102, the processing unit 104 can calculate the arrangement information based on these calculation conditions.

[0051] FIG. 4 is a flowchart showing the calculation process of the arrangement information according to an embodiment. As the calculation conditions, for example, at least one of the conditions using vibration analysis and the conditions using structure optimization can be used. Although the conditions using structure optimization and the conditions using vibration analysis are shown as being settable as the calculation conditions, the present invention is not limited thereto, and for example, other conditions such as the conditions using first-principles calculation are not excluded from being set. Similarly, the conditions related to vibration analysis and structure optimization do not necessarily have to be set.

[0052] The processing unit 104 determines whether or not structure optimization is to be executed as a condition (S200). When the execution of structure optimization is set as a condition (S200: YES), the processing unit 104 performs structure optimization on the first structure and obtains, by calculation, an optimal arrangement (including the posture) of the molecule with the first candidate coordinates such as the arrangement and rotation of the molecule as the starting position.

[0053] After the structure optimization is completed, or when the structure optimization is not included in the calculation conditions (S200: NO), the processing unit 104 determines whether to perform a vibration analysis (S204). When the execution of the vibration analysis is set as a condition (S204: YES), the processing unit 104 performs a vibration analysis on the first structure if S200: NO, or on the structure obtained in S202 if S200: YES, and obtains an optimal molecular arrangement through calculation. The processing unit 104 can execute this calculation based on the calculation result of the second derivative related to the coordinates of the atoms included in the first structure.

[0054] For the processing of S202 and S206, general methods can be used. Also, when the processing unit 104 executes these processes, it can also use NNP (Neural Network Potential) to shorten the calculation time.

[0055] Based on the calculation conditions, at least one of S202 or S206 is used to calculate and store the arrangement information (S208). That is, the processing unit 104 calculates the first arrangement information corresponding to the first candidate coordinates by using at least one of S202 or S206 based on the calculation conditions, and stores the calculation result. For example, the processing unit 104 associates this first arrangement information with the first structure and stores it in the storage unit 102 as a candidate structure.

[0056] In summary, when at least the processing of S202 is executed based on the conditions, the processing unit 104 calculates the first arrangement information after at least performing the structure optimization of the first structure. Also, when at least the processing of S206 is executed based on the conditions, the processing unit 104 calculates the first arrangement information based on at least the calculation result of the second derivative related to the coordinates of the atoms included in the first structure.

[0057] Returning to FIG. 3, the processing unit 104 determines whether the first arrangement information obtained by calculation in S108 satisfies the selection condition (S110). This selection condition may be, for example, a condition as to whether the energy difference before and after adsorbing the molecule to the obtained first arrangement information is equal to or less than a predetermined energy.

[0058] When the first arrangement information does not satisfy the selection condition (S110: NO), for example, when the energy difference before and after adsorbing the molecule to the first arrangement information is greater than a predetermined value, the processing unit 104 repeatedly executes the processing from the acquisition of candidate coordinates. That is, the processing unit 104 arranges the molecule at the second candidate coordinates with respect to the matrix, calculates the second arrangement information based on the energy of the second structure including the matrix and the arranged molecule, and associates the second arrangement information with the second structure and stores it as a candidate structure.

[0059] The processing from the acquisition of the candidate coordinates to the acquisition of the arrangement information and the storage of the candidate structure can be repeatedly executed any number of times (once or a plurality of times).

[0060] When the first arrangement information satisfies the selection condition (S110: YES), for example, when the energy difference before and after adsorbing the molecule to the first arrangement information is equal to or less than a predetermined value, the processing unit 104 executes the candidate structure selection process (S112). In the first iteration, since there are no multiple candidates, the processing unit 104 can select the first arrangement information calculated above from the candidate structures. In the second and subsequent iterations, the processing unit 104 can, for example, select the one with the minimum energy difference before and after adsorption from the candidate structures.

[0061] The processing unit 104 determines whether the optimization process has been completed (S114). This determination condition (end condition) may be set in S102, and can be, for example, conditions such as executing for a predetermined number of candidate coordinates, the energy difference being less than a predetermined value, and performing iterative calculations within a predetermined time, but is not limited to these conditions, and an appropriate end condition may be set.

[0062] When the end condition is not satisfied (S114: NO), the process from S106 is repeatedly executed. When the end condition is satisfied (S114: YES), the processing unit 104 can output an appropriate candidate structure and complete the process (S116). The processing unit 104 may output the result to the outside via, for example, the input / output I / F 100, or may complete the process by storing the result in the storage unit 102.

[0063] Without being limited to the above, in S208, the processing unit 104 may store, as different candidate structures, for example, data associated with the result of executing S202, data associated with the result of executing S206 without performing S202, and data associated with the result of executing S206 after S202. When storing information regarding a plurality of candidate structures in S208, the processing unit 104 can also select, in S112, the arrangement information related to an appropriate candidate structure from these candidate structures.

[0064] This arrangement information can include information related to the relationship between the atoms included in the matrix and the atoms included in the molecule. For example, as a constraint condition, it is also possible to set the number of hydrogen bonds.

[0065] Of course, the processing unit 104 can also acquire a plurality of candidate structures for each of the plurality of candidate coordinates and select an appropriate candidate structure from all of these plurality of candidate structures.

[0066] In the present embodiment, by setting candidate coordinates, it is possible to omit first-principles calculations or the like for the structure in which molecules are arranged one by one, and thus realize the process. As a result, high-speed operation can be realized, and as a result of the high-speed operation, more structures can be explored using energy, so that a more accurate process with an expanded search area can be realized.

[0067] Moreover, according to the information processing apparatus 10 according to the present embodiment, by using NNP, it is possible to realize even faster calculations, a wider and more robust search, and at the same time improve the accuracy of the search. Therefore, according to the information processing system 1 or the information processing apparatus 10 according to the present embodiment, it is possible to search for a stable structure in which the difference from the energy with the molecule arranged is small based on the energy of the parent body at high speed and with high accuracy.

[0068] Part or all of each device (information processing device) in the above-described embodiment may be configured by hardware, or may be configured by information processing of software (program) executed by a CPU (Central Processing Unit), a GPU (Graphics Processing Unit), or the like. When configured by information processing of software, software that realizes at least some functions of each device in the above-described embodiment is stored in a non-temporary storage medium (non-temporary computer-readable medium) such as a CD-ROM (Compact Disc-Read Only Memory) or a USB (Universal Serial Bus) memory, and the computer reads it to execute the information processing of the software. Alternatively, the software may be downloaded via a communication network. Further, all or part of the software processing may be implemented in a circuit such as an ASIC (Application Specific Integrated Circuit) or an FPGA (Field Programmable Gate Array), and the information processing by the software may be executed by hardware.

[0069] The storage medium for storing the software may be a removable one such as an optical disk, or a fixed storage medium such as a hard disk or a memory. Further, the storage medium may be provided inside the computer (such as a main memory device or an auxiliary memory device), or may be provided outside the computer.

[0070] FIG. 9 is a block diagram showing an example of the hardware configuration of each device (information processing device) in the above-described embodiment. Each device may be realized as a computer 7 including, as an example, a processor 71, a main storage device 72 (memory), an auxiliary storage device 73 (memory), a network interface 74, and a device interface 75, which are connected via a bus 76.

[0071] The computer 7 in FIG. 9 includes one of each component, but may include a plurality of the same components. Also, software may be installed on a plurality of computers, and each of the plurality of computers may execute the same or different parts of the software processing. In this case, it may be a form of distributed computing in which each computer communicates via a network interface 74 or the like to execute processing. That is, each device (information processing device) in the above-described embodiment may be configured as a system in which one or more computers execute instructions stored in one or more storage devices to realize functions. Also, it may be configured such that information transmitted from a terminal is processed by one or more computers provided on the cloud, and the processing result is transmitted to the terminal.

[0072] Various operations of each device (information processing device) in the above-described embodiment may be executed in parallel using one or more processors or using a plurality of computers via a network. Also, various operations may be allocated to a plurality of arithmetic cores in the processor and executed in parallel. Also, part or all of the processing, means, etc. of the present disclosure may be realized by at least one of a processor and a storage device provided on the cloud that can communicate with the computer 7 via a network. Thus, each device in the above-described embodiment may be in a form of parallel computing by one or more computers.

[0073] The processor 71 may be an electronic circuit (such as a CPU, GPU, FPGA, ASIC, etc.) that performs at least one of computer control or arithmetic operations. Further, the processor 71 may be a general-purpose processor, a dedicated processing circuit designed to execute specific operations, or a semiconductor device including both a general-purpose processor and a dedicated processing circuit. Further, the processor 71 may include an optical circuit or may include an arithmetic function based on quantum computing.

[0074] The processor 71 may perform arithmetic processing based on data and software input from each device and the like of the internal configuration of the computer 7, and may output the arithmetic result and control signal to each device and the like. The processor 71 may control each component constituting the computer 7 by executing the OS (Operating System) of the computer 7, applications, and the like.

[0075] Each device (information processing device) in the above-described embodiment may be realized by one or more processors 71. Here, the processor 71 may refer to one or more electronic circuits arranged on one chip, or may refer to one or more electronic circuits arranged on two or more chips or two or more devices. When using a plurality of electronic circuits, each electronic circuit may communicate wired or wirelessly.

[0076] The main memory device 72 may store instructions and various data executed by the processor 71, and the information stored in the main memory device 72 may be read by the processor 71. The auxiliary storage device 73 is a storage device other than the main memory device 72. Note that these storage devices mean any electronic components capable of storing electronic information, and may be semiconductor memories. The semiconductor memory may be either a volatile memory or a non-volatile memory. The storage device for storing various data and the like in each device (information processing device) in the above-described embodiment may be realized by the main memory device 72 or the auxiliary storage device 73, or may be realized by a built-in memory built in the processor 71. For example, the memory circuit in the above-described embodiment may be realized by the main memory device 72 or the auxiliary storage device 73. For example, at least some of the operations in the present disclosure may be implemented by the processor constructing a trained model by referring to data related to the trained model stored in the memory circuit. The storage device stores, for example, data related to a trained model that outputs physical property values when molecular information is input. For example, the processor executes a simulation of adsorbing a plurality of molecular models to a plurality of adsorption sites using the trained model. The trained model is, for example, a model used for NNP (Neural Network Potential). For example, the physical property values include at least the energy or force of the molecule.

[0077] When each device (information processing device) in the above-described embodiment is configured with at least one storage device (memory) and at least one processor connected to this at least one storage device, at least one processor may be connected to one storage device. Also, at least one storage device may be connected to one processor. Further, a configuration may be included in which at least one of a plurality of processors is connected to at least one of a plurality of storage devices. Also, this configuration may be realized by storage devices and processors included in a plurality of computers. Furthermore, a configuration in which the storage device is integrated with the processor (for example, a cache memory including L1 cache and L2 cache) may be included.

[0078] The network interface 74 is an interface for connecting to the communication network 8, either wirelessly or by wire. The network interface 74 may use an appropriate interface such as one conforming to an existing communication standard. Information exchange may be performed between the external device 9A connected via the communication network 8 and the network interface 74. Note that the communication network 8 may be any of a WAN (Wide Area Network), a LAN (Local Area Network), etc., or a combination thereof, as long as information exchange is performed between the computer 7 and the external device 9A. An example of a WAN is the Internet, etc., an example of a LAN is IEEE802.11, Ethernet (registered trademark), etc., and examples of other networks are Bluetooth (registered trademark), NFC (Near Field Communication), etc.

[0079] The device interface 75 is an interface such as USB for directly connecting to the external device 9B.

[0080] The external device 9A is a device connected to the computer 7 via a network. The external device 9B is a device directly connected to the computer 7.

[0081] The external device 9A or the external device 9B may be, as an example, an input device. The input device is, for example, a device such as a camera, a microphone, a motion capture, various sensors, a keyboard, a mouse, or a touch panel, and provides the acquired information to the computer 7. Also, it may be a device including an input unit, a memory, and a processor, such as a personal computer, a tablet terminal, or a smartphone.

[0082] Also, the external device 9A or the external device 9B may be, as an example, an output device. The output device may be, for example, a display device such as an LCD (Liquid Crystal Display) or an organic EL (Electro Luminescence) panel, or may be a speaker that outputs sound or the like. Also, it may be a device including an output unit, a memory, and a processor, such as a personal computer, a tablet terminal, or a smartphone.

[0083] Also, the external device 9A or the external device 9B may be a storage device (memory). For example, the external device 9A may be a network storage or the like, and the external device 9B may be a storage such as an HDD.

[0084] Also, the external device 9A or the external device 9B may be a device having some functions of the components of each device (information processing device) in the above-described embodiment. That is, the computer 7 may transmit part or all of the processing results to the external device 9A or the external device 9B, or may receive part or all of the processing results from the external device 9A or the external device 9B.

[0085] Although the embodiments of the present disclosure have been described in detail above, the present disclosure is not limited to the individual embodiments described above. Various additions, changes, replacements, partial deletions, etc. are possible without departing from the conceptual ideas and spirit of the present disclosure derived from the content defined in the claims and their equivalents. For example, in the foregoing embodiments, when numerical values or mathematical formulas are used in the description, these are shown for illustrative purposes and do not limit the scope of the present disclosure. Also, the order of each operation shown in the embodiments is also illustrative and does not limit the scope of the present disclosure.

Description of Reference Numerals

[0086] 1: Information processing system, 10: Information processing apparatus, 100: Input / output I / F, 102: Storage unit, 104: Processing unit, 20: Storage device

Claims

1. An information processing apparatus comprising a processor, wherein the processor defines a first structure in which molecules are arranged at first candidate coordinates of the holes of a matrix having holes, calculates the energy of the first structure, associates first arrangement information regarding the arrangement of the molecules with the first structure based on the calculated energy of the first structure, and outputs them as a candidate structure; Information processing apparatus.

2. The processor calculates the first arrangement information based on a value related to the energy of the matrix, a value related to the energy of the molecules, and a value related to the energy of the first structure; The information processing apparatus according to claim 1.

3. The processor defines a second structure including molecules arranged at second candidate coordinates different from the first candidate coordinates when the first arrangement information does not satisfy the selection conditions of the candidate structure, calculates the energy of the second structure, calculates second arrangement information regarding the arrangement of the molecules arranged at the second candidate coordinates based on the calculated energy of the second structure; The information processing apparatus according to claim 1.

4. The processor associates the second arrangement information with the second structure and outputs them as the candidate structure when the second arrangement information satisfies the selection conditions; The information processing apparatus according to claim 3.

5. The processor calculates the first candidate coordinates based on information related to atoms included in the matrix and forming the holes; The information processing apparatus according to claim 1.

6. The processor calculates the first candidate coordinates by a Bayesian optimization method based on the coordinates of the atoms forming the holes; The information processing apparatus according to claim 5.

7. The processor calculates the first candidate coordinates based on the coordinates of the atoms forming the holes and information related to a grid for arranging the molecules inside the holes; The information processing apparatus according to claim 5.

8. The processor arranges the molecules at the first candidate coordinates in a state where the molecules are rotated by a rotation angle; The information processing apparatus according to claim 1.

9. The processor regards a structure including the matrix and the molecules arranged at the first candidate coordinates as the first structure when relationship information related to the relationship between the matrix and the molecules arranged at the first candidate coordinates satisfies the arrangement conditions. When the relational information does not satisfy the arrangement condition, recalculate the first candidate coordinates so as to be different coordinates. The information processing apparatus according to claim 1.

10. The relational information includes at least one of information related to the distance between the matrix and the molecule and information related to the force acting between the atoms of the first structure. The information processing apparatus according to claim 9.

11. The processor calculates the first arrangement information after performing structure optimization of the first structure. The information processing apparatus according to claim 2.

12. The processor calculates the first arrangement information based on the calculation result of the second derivative related to the coordinates of the atoms included in the structure-optimized first structure. The information processing apparatus according to claim 11.

13. The processor associates the first arrangement information with the first structure based on a plurality of the first arrangement information to obtain a candidate structure. The information processing apparatus according to claim 1.

14. The plurality of first arrangement information includes information related to the relationship between the atoms included in the matrix and the atoms included in the molecule. The information processing apparatus according to claim 13.

15. The matrix is a metal-organic framework, a covalent organic framework, a zeolite, or an organic molecular crystal. The information processing apparatus according to claim 1.

16. The processor defines a first structure in which a molecule is arranged at the first candidate coordinates of the pores of a matrix having pores, calculates the energy of the first structure, associates the first arrangement information related to the arrangement of the molecule with the first structure based on the calculated energy of the first structure, and outputs the result as a candidate structure. Information processing method.

17. The processor is caused to define a first structure in which a molecule is arranged at the first candidate coordinates of the pores of a matrix having pores, calculate the energy of the first structure, associate the first arrangement information related to the arrangement of the molecule with the first structure based on the calculated energy of the first structure, and output the result as a candidate structure. Program.

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