Information processing device, information processing method, and program

Abstract

To enable efficient computation of molecular structure and adsorption energy of a polymer.SOLUTION: An information processing device is provided, comprising a processor. The processor is configured to acquire a first model including configurations of at least two or more molecules and first energy corresponding to equilibrium energy of the first model, acquire energy associated with a first molecule specified from the first model and a second molecule near the first molecule, and compute a physical quantity between the first and second molecules.SELECTED DRAWING: Figure 1

Description

[Technical Field]

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

[0002] The cohesive energy of a molecule, also known as the interaction energy or adsorption energy, is calculated as the difference between the bulk energy of the molecule and the sum of the energies of each molecule. The same is true for molecules in a solvent, where it is calculated by subtracting the molecular energy from the bulk energy.

[0003] Solute molecules in a solvent undergo adsorption with solvent molecules. Therefore, when designing molecules that can exhibit desired properties and characteristics, it is common to use the adsorption characteristics of single molecules as an indicator. Molecular simulation techniques, specifically density functional theory and molecular dynamics, have been used to easily estimate this. However, even with these techniques, when the solute is a polymer or other substance with multiple functional groups, it is difficult to analyze the relationship between the local structure, represented by the molecular structure of these functional groups, and the cohesive energy. [Prior art documents] [Patent documents]

[0004] [Patent Document 1] Patent Publication No. 2021-156618 Summary of the Invention [Problem to be solved by the invention]

[0005] One non-limiting problem that the embodiments of the present disclosure aim to solve is to efficiently calculate the molecular structure and adsorption energy of a polymer. The problem that the embodiments of the present disclosure aim to solve is not limited to the problem described above, and as a further example of some limited problems, it can also be a problem corresponding to the effects described in the embodiments. In other words, a problem that corresponds to at least one of the effects described in the description of the embodiments of the present disclosure can be a problem that the present disclosure aims to solve. [Means for solving the problem]

[0006] According to one embodiment, an information processing device includes a processor that acquires a first model including a configuration of at least two or more molecules and a first energy that is an equilibrium energy of the first model, acquires energy associated with a specified first molecule from the first model and a second molecule that is a molecule in the vicinity of the first molecule, and calculates a physical quantity between the first molecule and the second molecule. [Brief explanation of the drawings]

[0007] [Figure 1] FIG. 1 is a diagram schematically illustrating an example of a model according to an embodiment. [Figure 2] FIG. 10 is a diagram schematically illustrating an energy calculation process according to an embodiment. [Figure 3] 10 is a flowchart illustrating an example of processing according to an embodiment. [Figure 4] FIG. 1 is a diagram schematically illustrating an example of a model according to an embodiment. [Figure 5] FIG. 1 is a diagram showing an example of hardware implementation of an information processing device according to an embodiment. DETAILED DESCRIPTION OF THE INVENTION

[0008] Hereinafter, embodiments of the present invention will be described with reference to the drawings. The drawings and the description of the embodiments are provided as examples and are not intended to limit the present invention. In this disclosure, processes are described as being executed by an information processing device, more specifically, a processing circuit within the information processing device, but the present invention is not limited to this. For example, one or more processes may be implemented by multiple information processing devices, or one or more processes may be implemented by multiple various circuits.

[0009] In the present disclosure, an information processing device analyzes the relationship between a local structure, such as a molecular structure of a functional group, and cohesive energy. A processing circuit of the information processing device uses bulk energy, solute energy, and the energy of any solvent molecule.

[0010] FIG. 1 is a diagram schematically illustrating an object for acquiring energy in a local structure according to one embodiment. Each sphere represents an atom, and a solute having a polymer structure exists in a solvent having a three-atom structure. The shaded area (outside the molecular structure) indicates concepts such as interactions of energy, etc. In one embodiment, the information processing device calculates physical property values ​​such as local energy between the solvent and the solute.

[0011] Note that this diagram is shown as a non-limiting example, and the number of atoms and the like do not exclude forms other than those shown in the diagram, and similar processing can be performed for solutes and solvents having any number of atoms. Also, although individual solvents for solutes are described, this is not limited to this, and other environments may also be used, such as a catalyst and a reactant, multiple molecules in a chemical reaction, molecules at an interface (inorganic or organic), or combinations thereof.

[0012] For example, the physical quantity to be calculated in the present disclosure may be two or more identical or different molecular structures, the energy between the respective material molecules of two or more identical or different organic materials, or a combination of a polymer and an additive, etc. It is desirable that at least one molecule has a polymer structure, but this is not limiting.

[0013] The processing circuit first forms a first model including the solute and all of the solvents, and obtains a first energy, which is the total energy, for the first model.

[0014] 2 is a diagram illustrating a process according to an embodiment. The information processing device calculates the energy that contributes to the molecular structure of the solute adsorbed by each solvent. As an example, the information processing device obtains the cohesive energy of the solvent (assumed to be the i-th molecule) present in the upper left of FIG. 1.

[0015] 2, as described above, the information processing device acquires the local cohesive energy of a first molecule and a second molecule adsorbed to the first molecule, where the first molecule is, for example, a solute, and the second molecule is, for example, a solvent.

[0016] The information processing device acquires physical property values ​​(conceptually shown as a region between the first molecule and the second molecule) between a first molecule from which energy is to be acquired and a second molecule (solvent i) that is a molecule of interest. The processing circuit acquires a second model, which is schematically shown as the left diagram in Figure 2, including a configuration of at least two molecules, in this case, the configuration of the first molecule and the second molecule.

[0017] The processing circuit can obtain a second energy, which is the energy for the second model, and obtain a local interaction energy between the first molecule and the second molecule based on the second energy.

[0018] The processing circuitry can calculate the cohesive energy contributed by solvent i by subtracting the energy of the solvent i individual and the energy of the solute individual from the energy when only solvent i and solute are present.

[0019] As a simple example, the processing circuit obtains the equilibrium energy of a model containing a first molecule (solute) and a second molecule (solvent i) (Figure 1 on the right side of Figure 2). From this equilibrium energy, the processing circuit subtracts the energy of a model containing only the first molecule (Figure 3 on the right side) that does not change position and the energy of a model containing only the second molecule (Figure 2 on the right side) that does not change position.

[0020] As a result, the processing circuit can obtain the cohesive energy contributed to the second molecule, as shown on the left side. By repeatedly performing this process for each solvent molecule, it is possible to calculate the local cohesive energy in the first model.

[0021] In other words, the processing circuit can take a first model including at least two or more molecules, including a solute and a plurality of solvents, and define a second model as a model including a first molecule that is a solute and a second molecule that is a specified solvent that is located in the vicinity of the first molecule, or a model in which the first molecule and the second molecule have been deleted, and obtain the interaction energy between the first molecule and the second molecule, which is the local energy contributed to the second molecule, based on the equilibrium state energy of the first model and the equilibrium state energy or other physical property values ​​of the second model.

[0022] 3 is a flowchart showing the process in one embodiment, and will be used to explain the above-described series of processes in more detail.

[0023] The processing circuit acquires information related to a first model, which is a model of a mixed system including a first molecule that is a solute and one or more second molecules that are solvents (S100). The processing circuit may acquire the information related to the first model from an external or internal storage circuit. The processing circuit may also generate the first model after acquiring information related to the configuration of the mixed system from an external or internal storage circuit. This first model is, for example, the model shown in FIG. 1.

[0024] The processing circuit sets conditions such as the environment for calculating the equilibrium state in the first model (S102).

[0025] The processing circuit calculates the first energy, which is the energy in the equilibrium state of the first model, based on the set conditions (S104).

[0026] In the process of S104, the processing circuit first calculates the equilibrium state of the mixed system. In calculating this equilibrium state, the processing circuit may perform processing based on classical molecular dynamics, or may perform processing based on the Monte Carlo method or the like.

[0027] Furthermore, the processing circuit may calculate the first energy for the calculated equilibrium state based on molecular dynamics calculations or the like, or may calculate the first energy based on NNP (Neural Network Potential) or the like. In other words, the processing circuit can obtain the first energy by determining the equilibrium state under set conditions using any method and calculating the energy of the system using any method. This calculated first energy may be the energy of a Hamiltonian or the like.

[0028] The processing circuit specifies the first molecule from the first model, extracts the second molecule in the vicinity of the first molecule, and generates a second model based on the first molecule and the second molecule (S106). In the following, it is assumed that the selection of the first molecule (solute) and the second molecule (solvent i) is the same as in FIG.

[0029] As a non-limiting example, the processing circuitry may generate a second model by leaving only two molecules, the first molecule and the second molecule, as shown in FIG. 2, right side, FIG. 1.

[0030] As another non-limiting example, as shown in FIG. 4, the processing circuitry may generate a second model from which the first molecule and the second molecule have been removed.

[0031] In both cases, the processing circuitry preferably generates the second model in a manner that does not change the positions of corresponding molecules in the first model after determining the condition-based equilibrium state.

[0032] 3, after generating the second model, the processing circuit calculates a second energy, which is the energy of the second model in an equilibrium state (S108). The processing circuit obtains the second energy by calculating the energy in the second model calculation using any method, similar to the process in S104.

[0033] The processing circuit then calculates the energy in the case where only the first molecule and the second molecule are present without changing their positions from the first model, and calculates the interaction energy between the first molecule and the second molecule based on the first energy calculated in S104, the second energy calculated in S108, and the energy of each molecule (S110).

[0034] For example, when a model in which the first molecule and the second molecule remain is set as the second model, the processing circuit can calculate the interaction energy between the first molecule and the second molecule using the following formula.

number

[0035] where E coh_i is the interaction energy between the solute and the solvent i (local cohesive energy), E2 is the second energy, Esolvent i is the energy of the solvent i in the solid, Esolute is the energy of the solute in solid form.

[0036] For example, when a model in which the first molecule and the second molecule are removed is set as the second model, the processing circuit can calculate the interaction energy between the first molecule and the second molecule using the following formula.

number

[0037] Here, E1 is the first energy. To be precise, this formula (2) may be affected by the error of the interaction energy between solvent i and other solvents, but if this is acceptable as an approximate calculation, a method based on this formula (2) can be used.

[0038] In the above, the energy between the first molecule and the second molecule is calculated, but the present invention is not limited to this. For example, it is also possible to evaluate the force generated between two molecules using a method similar to that described above. In this case, the force may be expressed by a vector, a contracted scalar, or a value such as an eigenvalue.

[0039] The processing circuit determines whether or not the calculation is complete for all molecules in the vicinity of the first molecule as the second molecule (S112). Here, "neighborhood" refers to molecules present within a predetermined distance from the first molecule, and may be, for example, within a region where van der Waals forces should be considered. More preferably, the neighborhood may be molecules within a range where electrostatic interactions can be considered to be substantially zero. By setting the calculation range, the processing circuit can reduce the amount of calculation and further improve calculation efficiency.

[0040] 1, the solvent existing in the vicinity of the solute as the first molecule is the object of calculation, and the processing of S106 to S110 is repeated while changing the second molecule until calculations for all molecules of this target solvent are completed. That is, while calculations for all nearby molecules are not completed (S112: NO), the processing circuit repeatedly executes the processing from S106 while changing the second molecule.

[0041] After the calculations for all second molecules are completed (S112: YES), the processing circuit determines whether all calculations are completed (S114). The condition for determining whether the calculations are completed can be set to any condition, such as whether a preset number of data results have been obtained or whether a preset time step has been reached.

[0042] If the calculation is not completed (S114: NO), the processing circuit repeats the process from S102. In this case, the processing circuit can set the conditions in S102 so that at least some of the conditions are different from those in at least one past calculation.

[0043] For example, the processing circuit may execute calculations while changing the temperature, pressure, etc., in order to efficiently extract three-dimensional structures with different characteristics. For example, the processing circuit may execute the processes of S102 to S112 multiple times under different conditions while changing the temperature.

[0044] When multiple conformations of the first molecule are possible, the processing circuit may, for example, execute processing in multiple states, and in this case, it is also possible to calculate statistics such as averages for the obtained results and evaluate physical quantities such as energy. In this case, it is more preferable to perform calculations for various conformations within a range in which changes in conformation, etc. do not significantly affect the physical quantities to be evaluated.

[0045] For example, the processing circuit can perform calculations for different conformations by, for example, changing the angle of a connection at a predetermined position of the first molecule or by rotating the connection at a predetermined position. The processing circuit can also perform calculations for different conformations by shifting the position of the first molecule, rather than just changing the conformation of the first molecule. Furthermore, when changing the conformation, the processing circuit can also perform calculations by matching the environment, such as temperature, density, and volume. By performing calculations in this manner, the information processing device can also evaluate fluctuations in the interaction energy.

[0046] Furthermore, the processing circuit may use the same energy for the first molecule and the second molecule even if they have different conformations or configurations. Using the same energy can improve the calculation speed.

[0047] When the processing circuit determines that the calculation is complete (S114: NO), it outputs the data appropriately and completes the processing. The data output may be in the form of storing the results in a memory circuit within the information processing device, storing the results in an external memory circuit, or presenting the results to the user via a user interface.

[0048] The processing circuit can also associate the functional group of the first molecule closest to each second molecule with the calculated interaction energy and output it. As a result, it is possible to identify functional groups with strong interactions and evaluate the relevance of the interaction with the functional group. Furthermore, instead of the closest functional group, functional groups within a specified distance or functional groups with a distance up to a specified rank can also be evaluated. When distance or rank is taken into consideration, the processing circuit may weight the evaluation based on this distance or rank.

[0049] By performing the above processing, it is possible to identify, for example, locations of high interaction energy in nearby molecules with respect to the solute (e.g., localized locations of solute molecules with high adsorption to solvent molecules). As a result, it is possible to obtain the distribution of interaction energy within the molecule, and to obtain the relationship between the local molecular structure (e.g., functional groups) and cohesive energy, taking into account the influence of the polymer conformation and the surrounding atmosphere. In addition, by performing calculations with multiple conformations, it is possible to evaluate the distribution of cohesive energy.

[0050] While the solvent and solute have been described, the processing circuitry can also model inorganic interfaces as described above. The processing circuitry can further evaluate the relationship between the distance from the interface and the cohesive energy. In this case, the processing circuitry can also calculate the cohesive energy relationship at the interface.

[0051] In the above processing, the processing circuitry can use the NNP method in at least part of the processing for structural optimization or calculation of energy and other physical quantities.

[0052] As described above, the information processing device can calculate the interaction energy between a molecular (preferably a polymer) structure to be evaluated in the processing circuit and nearby molecules. The same or a different information processing device can use the results as training data to perform machine learning and train a model for inferring the physical quantity that can be calculated as described above, such as the interaction energy between molecules.

[0053] An information processing device operating as a training device uses at least a part of the output of an information processing device operating as a physical quantity calculation device (which may also serve as a training device) as training data to train a model that acquires physical quantities such as interaction energy between a molecule and a molecule in its vicinity. The training device can train models such as support vector machines, neural networks, graph neural networks, LightGBMs, and random forests using the output from the above-mentioned physical quantity calculation device as training data.

[0054] The trained model (predictor) can be operated as a model that calculates physical quantities such as interaction energy when, for example, a molecular (polymer) structure and a type of monomer are input.

[0055] An information processing device operating as an inference device (which may be the same information processing device as at least one of the above-mentioned information processing devices) can quickly and accurately obtain physical quantities such as intermolecular interaction energy using the above-mentioned trained model.

[0056] The inference device can also operate as a search device, and by using the calculation results, it is possible to search for molecular structures quickly and accurately. For example, the search device can search for molecular structures using any optimization method based on physical quantities calculated using the inference device (which may be the same information processing device as the search device).

[0057] The search device can search for an appropriate molecular structure by, for example, changing an input value so as to obtain a target output value. The above-described trained model can be used in searching for an input value that will result in the target output value. The search device can use search methods such as genetic algorithms and Markov Chain Monte Carlo (MCMC) methods, or methods such as Bayesian optimization, based on the output from the above-described trained model. Furthermore, when a physical quantity is required in the search process, the search device can calculate the required physical quantity using NNP, or, as another example, can use the trained model constructed above.

[0058] Some or all of the devices (information processing devices) in the above-described embodiments may be configured as hardware, or may be configured as software (programs) executing information processing by a CPU (Central Processing Unit) or a GPU (Graphics Processing Unit), etc. When software information processing is configured, software that realizes at least some of the functions of each device in the above-described embodiments may be stored on a non-transitory storage medium (non-transitory computer-readable medium) such as a CD-ROM (Compact Disc-Read Only Memory) or a USB (Universal Serial Bus) memory, and the software information processing may be executed by loading the software into a computer. The software may also be downloaded via a communications network. Furthermore, 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), thereby allowing the software information processing to be executed by hardware.

[0059] The storage medium that stores the software may be a removable medium such as an optical disk, or a fixed medium such as a hard disk or memory. The storage medium may be located inside the computer (such as a main memory or auxiliary memory), or may be located outside the computer.

[0060] 5 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, for 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, all of which are connected via a bus 76.

[0061] Although the computer 7 in FIG. 5 includes one of each component, it may include multiple of the same component. Also, while FIG. 5 shows one computer 7, the software may be installed on multiple computers, and each of the multiple computers may execute the same or different parts of the software. In this case, a distributed computing configuration may be used in which each computer communicates with the other computers via a network interface 74 or the like to execute the processing. In other words, 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 achieve its function. Furthermore, the system may be configured such that information sent from a terminal is processed by one or more computers located on a cloud, and the processing results are sent to the terminal.

[0062] The various calculations of each device (information processing device) in the above-described embodiments may be executed in parallel using one or more processors, or using multiple computers connected via a network. Furthermore, the various calculations may be distributed to multiple processor cores within a processor and executed in parallel. Furthermore, some or all of the processes, means, etc. disclosed herein may be implemented by at least one processor and storage device provided on a cloud that can communicate with computer 7 via a network. Thus, each device in the above-described embodiments may be implemented in the form of parallel computing using one or more computers.

[0063] The processor 71 may be an electronic circuit (CPU, GPU, FPGA, ASIC, etc.) that performs at least one of computer control and calculation. The processor 71 may also be a general-purpose processor, a dedicated processing circuit designed to perform a specific calculation, or a semiconductor device that includes both a general-purpose processor and a dedicated processing circuit. The processor 71 may also include an optical circuit or a calculation function based on quantum computing.

[0064] The processor 71 may perform arithmetic processing based on data or software input from each device, etc., configured inside the computer 7, and may output the calculation results or control signals to each device, etc. The processor 71 may control each component constituting the computer 7 by executing the OS (Operating System) of the computer 7, applications, etc.

[0065] Each device (information processing device) in the above-described embodiments 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 multiple electronic circuits are used, the electronic circuits may communicate with each other via wire or wirelessly.

[0066] The main memory device 72 may store instructions executed by the processor 71 and various data, etc., and information stored in the main memory device 72 may be read by the processor 71. The auxiliary memory device 73 is a memory device other than the main memory device 72. Note that these memory devices refer to any electronic component capable of storing electronic information and may be semiconductor memory. The semiconductor memory may be either volatile or nonvolatile memory. The memory device for saving various data, etc. in each device (information processing device) in the above-described embodiments may be realized by the main memory device 72 or the auxiliary memory device 73, or may be realized by an internal memory built into the processor 71. For example, the memory unit in the above-described embodiment may be realized by the main memory device 72 or the auxiliary memory 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 a memory circuit. The memory device stores, for example, data related to a trained model that outputs physical property values ​​when molecular information is input. For example, the processor uses the trained model to perform a simulation in which multiple molecular models are adsorbed onto multiple adsorption sites. The trained model is, for example, a model used in NNP (Neural Network Potential). For example, the physical property values ​​include at least the energy or force of the molecules.

[0067] When each device (information processing device) in the above-described embodiments is configured with at least one storage device (memory) and at least one processor connected (coupled) to this at least one storage device, at least one processor may be connected to one storage device. At least one storage device may be connected to one processor. A configuration in which at least one processor among multiple processors is connected to at least one storage device among multiple storage devices may also be included. This configuration may also be realized by storage devices and processors included in multiple computers. Furthermore, a configuration in which a storage device is integrated with a processor (for example, a cache memory including an L1 cache and an L2 cache) may also be included.

[0068] The network interface 74 is an interface for connecting to the communication network 8 wirelessly or via a wire. The network interface 74 may be an appropriate interface, such as one that conforms to an existing communication standard. The network interface 74 may exchange information with an external device 9A connected via the communication network 8. The communication network 8 may be any one of a WAN (Wide Area Network), a LAN (Local Area Network), a PAN (Personal Area Network), etc., or a combination thereof, as long as information is exchanged between the computer 7 and the external device 9A. An example of a WAN is the Internet, an example of a LAN is IEEE 802.11 or Ethernet (registered trademark), and an example of a PAN is Bluetooth (registered trademark) or NFC (Near Field Communication), etc.

[0069] The device interface 75 is an interface such as USB that directly connects to the external device 9B.

[0070] 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.

[0071] For example, the external device 9A or the external device 9B may be an input device. The input device may be a device such as a camera, a microphone, a motion capture device, various sensors, a keyboard, a mouse, or a touch panel, and provides acquired information to the computer 7. Alternatively, the external device 9A or the external device 9B may be a device equipped with an input unit, a memory, and a processor, such as a personal computer, a tablet terminal, or a smartphone.

[0072] Furthermore, the external device 9A or the external device 9B may be, for 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 a speaker that outputs sound or the like. Alternatively, the external device 9A or the external device 9B may be a device including an output unit, a memory, and a processor, such as a personal computer, a tablet terminal, or a smartphone.

[0073] Furthermore, 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.

[0074] Furthermore, the external device 9A or the external device 9B may be a device having some of the functions of the components of each device (information processing device) in the above-described embodiment. That is, the computer 7 may transmit some or all of the processing results to the external device 9A or the external device 9B, or may receive some or all of the processing results from the external device 9A or the external device 9B.

[0075] 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, modifications, substitutions, and partial deletions are possible within the scope of the conceptual idea and spirit of the present disclosure, which is derived from the content defined in the claims and their equivalents. For example, when numerical values ​​or formulas are used in the above-described embodiments, they are shown for illustrative purposes and do not limit the scope of the present disclosure. Furthermore, the order of each operation shown in the embodiments is also illustrative and does not limit the scope of the present disclosure.

[0076] The above embodiment can be summarized as follows.

[0077] (1) a processor; The processor: obtaining a first model including a configuration of at least two or more molecules and a first energy that is an equilibrium state energy of the first model; acquiring energy associated with a first molecule designated from the first model and a second molecule that is one molecule in the vicinity of the first molecule; calculating a physical quantity between the first molecule and the second molecule; Information processing device.

[0078] (2) The processor: generating and obtaining the first model from the configuration of the at least two or more molecules; The information processing device described in (1).

[0079] (3) The processor: calculating an equilibrium state for the first model to obtain the first energy; An information processing device according to (1) or (2).

[0080] (4) The physical quantity is an interaction energy or force. An information processing device according to any one of (1) to (3).

[0081] (5) The processor: generating a second model consisting of the first molecule and the second molecule, the second model being present in the same location as the first model; obtaining a second energy, the second energy being the energy of the second model; calculating the physical quantity between the first molecule and the second molecule based on the second energy; An information processing device according to any one of (1) to (4).

[0082] (6) The processor: generating a second model by removing the first molecule and the second molecule from the first model; obtaining a second energy, the second energy being the energy of the second model; calculating the physical quantity between the first molecule and the second molecule based on the first energy and the second energy; An information processing device according to any one of (1) to (5).

[0083] (7) The second molecule is present within a predetermined distance from the first molecule. An information processing device according to any one of (1) to (6).

[0084] (8) the second molecule is present in a region where van der Waals forces are generated between the second molecule and the first molecule; (7) An information processing device according to (7).

[0085] (9) The processor: Associating the calculated interaction energy with the functional group nearest to the second molecule in the first molecule; An information processing device according to any one of (1) to (8).

[0086] (10) The first model is a model including an inorganic interface. An information processing device according to any one of (1) to (9).

[0087] (11) The processor: changing the conformation of the first molecule and calculating the interaction energy between the first molecule and the second molecule; An information processing device according to any one of (1) to (10).

[0088] (12) memory, Furthermore, The processor: storing the calculated calculation result in the memory; The calculation results can be used as training data for training a prediction model. An information processing device according to any one of (1) to (11).

[0089] (13) The processor: At least one process performs calculations using the NNP (Neural Network Potential) method. An information processing device according to any one of (1) to (12).

[0090] (14) The processor: Search for molecular structures that achieve predetermined physical quantities based on past calculation results. An information processing device according to any one of (1) to (13).

[0091] (15) The processor: searching for the molecular structure using a trained model optimized based on the past calculation results; (14) An information processing device according to (14).

[0092] (16) The processor: obtaining a first model including a configuration of at least two or more molecules and a first energy that is an equilibrium state energy of the first model; acquiring energy associated with a first molecule designated from the first model and a second molecule that is one molecule in the vicinity of the first molecule; calculating a physical quantity between the first molecule and the second molecule; Information processing methods.

[0093] (17) The processor obtaining a first model including a configuration of at least two or more molecules and a first energy that is an equilibrium state energy of the first model; acquiring energy associated with a first molecule designated from the first model and a second molecule that is one molecule in the vicinity of the first molecule; calculating a physical quantity between the first molecule and the second molecule; A program that makes things happen. [Explanation of symbols]

[0094] 7: Computer, 71: Processor, 72: Main storage, 73: Auxiliary storage, 74: Network interface, 75: Device Interface, 76: Bus, 8: Communication networks, 9A, 9B: External device

Claims

1. a processor; The processor: obtaining a first model including a configuration of at least two or more molecules and a first energy that is an equilibrium state energy of the first model; acquiring energy associated with a first molecule designated from the first model and a second molecule that is one molecule in the vicinity of the first molecule; calculating a physical quantity between the first molecule and the second molecule; Information processing device.

2. The processor: generating and obtaining the first model from the configuration of the at least two or more molecules; The information processing device according to claim 1.

3. The processor: calculating an equilibrium state for the first model to obtain the first energy; The information processing device according to claim 1.

4. The physical quantity is an interaction energy or force. The information processing device according to claim 1.

5. The processor: generating a second model consisting of the first molecule and the second molecule, the second model being present in the same location as the first model; obtaining a second energy, the second energy being the energy of the second model; calculating the physical quantity between the first molecule and the second molecule based on the second energy; The information processing device according to claim 1.

6. The processor: generating a second model by removing the first molecule and the second molecule from the first model; obtaining a second energy, the second energy being the energy of the second model; calculating the physical quantity between the first molecule and the second molecule based on the first energy and the second energy; The information processing device according to claim 1.

7. The second molecule is present within a predetermined distance from the first molecule. The information processing device according to claim 1.

8. the second molecule is present in a region where van der Waals forces are generated between the second molecule and the first molecule; The information processing device according to claim 7.

9. The processor: Associating the calculated interaction energy with the functional group nearest to the second molecule in the first molecule; The information processing device according to claim 1.

10. The first model is a model including an inorganic interface. The information processing device according to claim 1.

11. The processor: changing the conformation of the first molecule and calculating the interaction energy between the first molecule and the second molecule; The information processing device according to claim 1.

12. memory, Furthermore, The processor: storing the calculated calculation result in the memory; The calculation results can be used as training data for training a prediction model. The information processing device according to claim 1.

13. The processor: At least one process performs calculations using the NNP (Neural Network Potential) method. The information processing device according to claim 1.

14. The processor: Search for molecular structures that achieve predetermined physical quantities based on past calculation results. The information processing device according to claim 1.

15. The processor: searching for the molecular structure using a trained model optimized based on the past calculation results; 15. The information processing device according to claim 14.

16. The processor: obtaining a first model including a configuration of at least two or more molecules and a first energy that is an equilibrium state energy of the first model; acquiring energy associated with a first molecule designated from the first model and a second molecule that is one molecule in the vicinity of the first molecule; calculating a physical quantity between the first molecule and the second molecule; Information processing methods.

17. The processor obtaining a first model including a configuration of at least two or more molecules and a first energy that is an equilibrium state energy of the first model; acquiring energy associated with a first molecule designated from the first model and a second molecule that is one molecule in the vicinity of the first molecule; calculating a physical quantity between the first molecule and the second molecule; A program that makes things happen.

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