Information processing device, information processing method, and program

Abstract

To freely change a molecular structure in a reaction route search as compared with a conventional method.SOLUTION: An information processing device executes a method of searching for a reaction route of a chemical reaction, and includes one or more memories and one or more processors. The one or more processors search for a trajectory of a structure of a plurality of atoms in the chemical reaction by repeatedly calculating structural change in the plurality of atoms related to the chemical reaction under conditions that are satisfied by at least a final structure of an atomic structure of interest in the chemical reaction and include an inequality.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 likelihood of a chemical reaction occurring can be calculated from the energy difference (activation energy) between the initial state before the reaction and the final state after the reaction, and the transition state between the initial and final states. Methods for calculating the energy of the transition state include the NEB (Nudged Elastic Band) method, in which the user specifies the combination of the initial and final states, and the ADDF (Anharmonic Downward Distortion Following), in which the user does not need to explicitly specify the combination of the initial and final states.

[0003] There is also a technique called AFIR (Artificial Force Induced Reaction), which applies pseudo-attractive and repulsive forces between specific molecules or atoms to make certain reactions more likely to occur, and automatically explores the reaction process between multiple reactants. [Prior art documents] [Non-patent literature]

[0004] [Non-Patent Document 1] S. Maeda, et. Al., “Systematic Exploration of the Mechanism of Chemical Reactions: Global Reaction Rout Mapping (GRRM) Strategy by the ADDF and AFIR Methods”, Phys. Chem. Chem. Phys., 15, 3683-3701 (2013) 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 enable more freedom in changing molecular structures in reaction path exploration than in conventional methods. [Means for solving the problem]

[0006] According to one embodiment, the information processing device executes a method for searching a reaction path of a chemical reaction, and includes one or more memories and one or more processors. The one or more processors repeatedly calculate structural changes of multiple atoms involved in the chemical reaction under conditions that are satisfied by at least a final structure of an atomic structure of interest in the chemical reaction and that include inequalities, thereby searching for a trajectory of the structure of the multiple atoms in the chemical reaction. [Brief description of the drawings]

[0007] [Figure 1] 10 is a flowchart showing an example of processing of an information processing device according to an embodiment. [Diagram 2] FIG. 1 is a block diagram showing an example of implementation of an information processing device according to an embodiment. DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS

[0008] 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 further problems that are not limited to the problems, they can be problems corresponding to the effects described in the embodiments. In other words, a problem corresponding to at least one of the effects described in the description of the embodiments of the present disclosure can be the problem to be solved by the present disclosure.

[0009] Hereinafter, an embodiment of the present invention will be described with reference to the drawings. The drawings and the description of the embodiment are given by way of example only and are not intended to limit the present invention.

[0010] In the present disclosure, a chemical reaction path of a system including a plurality of atoms such as a molecule is searched for by an information processing device. The information processing device sets a constraint condition (sometimes referred to as a constraint condition in the present disclosure) regarding an index of the positional relationship of one or more atoms of interest (atomic structure of interest) among the plurality of atoms (for example, the coordinate of one atom in a predetermined direction (for example, the z coordinate of the atom relative to a fixed slab extending in the xy direction of space), or the bond distance, bond angle, and dihedral angle between atoms) in a form including at least one inequality, and calculates a change in the structure of the system including the plurality of atoms under this condition. The information processing device may continuously change the structure of the system until the set inequality condition is satisfied. The information processing device searches (obtains) a trajectory of the final chemical reaction path by repeatedly executing a calculation of the structure change while updating the force applied to at least one atom among the plurality of atoms under this condition. The information processing device may repeatedly calculate and update the force that changes the structure of the system so as to satisfy the set inequality condition. In the present disclosure, a molecular structure is exemplified as a system including a plurality of atoms and a molecule and a molecular structure as the structure thereof, and in the following description, a molecule and a molecular structure may be read as a system including a plurality of atoms and a structure of the system (a structure of a plurality of atoms), respectively.

[0011] In the following description, an information processing device can execute each step by a processing circuit included in the information processing device itself or a processing circuit included in one or more other information processing devices.

[0012] First, variables and the like used in this disclosure will be explained.

[0013] Let x be the molecular coordinate. This molecular coordinate represents the coordinate of an atom that constitutes a molecule. For example, if a molecule contains N atoms, the molecular coordinate is represented as a 3N-dimensional vector.

[0014] Let C(x) be the user coordinate. This user coordinate is an index of the positional relationship between two or more atoms (atomic structure of interest) of interest in a chemical reaction in a molecule, and is defined by a scalar value. C(x) has, for example, molecular coordinate x, which is a 3N-dimensional vector, as an argument. In the present disclosure, a search for a chemical reaction path is performed by repeatedly calculating the force applied to at least one atom and the change in molecular structure based on the calculated force under conditions including an inequality for this user coordinate C(x), which can be expressed by a linear or nonlinear function.

[0015] C(x) may be, for example, a function expressing a quantity obtained from the position of an atom in a molecule. C(x) may be, for example, information including the coordinate of one atom in a predetermined direction (e.g., z coordinate). C(x) may be, for example, information including the bond distance between two atoms. C(x) may also be, for example, information including the bond angle or dihedral angle formed by three or more atoms. C(x) may also be a quantity that can be derived from information such as the bond distance, bond angle, or dihedral angle.

[0016] The energy of a molecular structure having molecular coordinates x is represented as E(x). This energy E(x) is expressed as a function that takes the molecular coordinates x, which indicate the molecular structure, as an argument and obtains a scalar value.

[0017] The force acting on a molecule is represented as F(x). This force can be expressed as the derivative (position derivative) of the energy E(x) with respect to the molecular coordinate x.

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[0018] The information processing device according to the present disclosure realizes a search for a reaction path by using the above variables and functions, and the inequality conditions for the user coordinate C(x). The information processing device sets the input information in the process of changing the molecular structure (i.e., a parameter set ScanP described later as information used in the process) to the initial molecular structure (molecular coordinate x in the initial molecular structure), the definition of the user coordinate C(x) and its target value Ce, and a parameter f that defines the magnitude of the driving force. Note that the input information is not limited to these, and information other than the above information may be added.

[0019] By using the user coordinate C(x) and its target value Ce, an inequality that represents a constraint on the user coordinate can be formed, and the force to be applied to at least one atom included in the molecule can be calculated according to the condition represented by this inequality. As shown in the example below, the user can arbitrarily set C(x) and Ce within an appropriate range.

[0020] In addition, a user may define multiple C(x) and multiple Ce as the target values. i (x) and its target value C i A plurality of inequality conditions formed by e may be set. For example, the first C(x) is a bond distance C between two predetermined atoms. 1 (x) and the second C(x) is the bond distance C between two other given atoms. 2 (x), and the third C(x) is the bond angle C between the three atoms. 3 (x), and the fourth C(x) is the dihedral angle C between the four specified atoms. 4 (x) and set C as the target value for each. 1 e, C 2 e, C 3 e, C 4 In this case, the direction of the inequality sign in each inequality may be determined according to the conditions desired by the user. Hereinafter, C(x) and Ce are C(x) or C(x) that are 1 or more. i (x) and C i Refers to e.

[0021] The information processing device changes the initial molecular structure based on the above input, for example, by changing the constraints C i (x) >= C i The final structure (molecular coordinate x in the final structure) that satisfies e and the termination condition of the structural change and the trajectory connecting the initial molecular structure to the final structure (a sequence of molecular coordinate x corresponding to the molecular structure at each time point in the process of changing the molecular structure from the initial molecular structure to the final structure, which may be read as the trajectory of the molecular structure) are obtained as the output of the reaction path search. In this disclosure, the process of calculating the structural change from the starting structure to the final structure that satisfies the termination condition for the target molecular structure under one or more constraints expressed by inequalities and outputting the trajectory of this structural change is called scanning. Note that the process of this disclosure can also be used to generate another molecular structure from the current molecular structure.

[0022] In the scan process, the information processing apparatus, for example, determines the user coordinates C i (x) and its target value C i The multiple conditions represented by the inequality of e may be applied in parallel (simultaneously) or sequentially, or the parallel and sequential application of the conditions may be combined. The information processing device may perform the scanning process by repeatedly calculating the force to be applied to at least one atom contained in the molecule according to the applied conditions, thereby changing the molecular structure.

[0023] (First embodiment) An example of a scanning process according to an embodiment is a method of solving a differential equation in which the force in the coordinate direction of the constraint with respect to the user coordinate C(x) is changed. In this method, a trajectory is obtained by numerically solving a differential equation using Fscan(x) obtained by changing the force F(x) acting on the molecule in a direction parallel to the position differential (∇C(x)) of the user coordinate. This Fscan(x) corresponds to a force applied to at least one atom contained in the molecule to change the molecular structure.

[0024] The force perpendicular to the position derivative of C(x) is expressed by equation (2).

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[0025] For this perpendicular force F⊥(x), the force Fscan(x) is defined as in, for example, formula (3). Fscan(x) is a function that is divided into cases depending on the inequality conditions that represent the constraints on the user coordinates C(x), and the formula for calculating the force (force value) is switched based on the inequality conditions that represent the constraints on the user coordinates. In other words, Fscan(x) is a function that sets the shape based on these inequalities.

[0026] In addition, in the following formula (3), each user coordinate C i (x) is the target value C i It is assumed that the constraint is greater than or equal to e, but the user coordinate C i Depending on the type of constraint on (x), the objective value C i The direction of the inequality sign for e is the user coordinate C i This allows calculation of a force Fscan(x) based on an appropriate constraint desired by the user, and a trajectory based on the force Fscan(x).

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[0027] The information processing device calculates Fscan(x) based on the formula (3). Note that in the region where the condition branches, for example, C i (x) = C i In the infinitesimal range including e, C i (x) < C i e, C i (x) > C i Fscan(x) can be defined so that the functions representing each of e are smoothly connected. In addition, in the region where the conditions branch, the function can be defined so that it is the weighted sum of each region shown in formula (3).

[0028] α is F⊥C i The parameter f is a coefficient indicating how much the vector x is displaced in the gradient direction. i Using α i may be determined so as to satisfy the following condition shown in equation (4). i may be determined appropriately.

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[0029] JPEG2025015288000006.jpg21170

[0030] It can be considered as the time change of molecular coordinate x from the initial molecular structure to the final structure. Therefore, the information processing device continues to calculate Fscan by numerically solving the ordinary differential equation shown in the following formula (5) using an ODE solver (ordinary differential equation solver) until the force Fscan according to the molecular coordinate x becomes approximately 0, for example, until the absolute value of Fscan falls below a predetermined value. By solving the ordinary differential equation, the molecular coordinate x at each time is obtained as a trajectory.

[0031] In this way, a trajectory can be output by a scanning process that solves an ordinary differential equation based on a force Fscan(x) that is divided into cases according to inequality conditions that represent constraints on the user coordinate C(x). Note that the ordinary differential equation is not limited to the example, and may be an ordinary differential equation in which the force Fscan(x) is replaced with a force F'scan(x) obtained by scaling the force Fscan(x) with the mass of each atom in the molecular structure, or by multiplying the force Fscan(x) by an arbitrary positive definite matrix or preconditioning matrix.

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[0032] Second embodiment In the first embodiment described above, the scanning process was performed by numerically solving a differential equation focusing on the force in the vertical direction of the gradient of the user coordinates, but the force displacement is not limited to this method. In an information processing device according to an embodiment, an artificial force is added to the force F(x) applied to the numerator to constrain the minimum (or maximum) value of the user coordinates. An example of constraining the minimum value of the user coordinates will be described below. As an example of this artificial force that is not limited, a log barrier can be used.

[0033] The barrier function is denoted as B(C(x)). It is desirable that B(C(x)) is a monotonically decreasing function that reaches infinity when C(x) = C0 and 0 when C(x) = C1, but is not limited to this. These C0 and C1 satisfy, for example, the following inequality relationship.

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[0034] Among these, C1 <= Ce does not need to be strictly satisfied, and it may be slightly reversed. Also, as a non-limiting example, it is possible to set C1 = C0 + ΔC, or it is also possible to set C1 = min(Ce). In this way, the barrier function B(C(x)) is a function whose shape is set based on the inequality in equation (6).

[0035] Under the constraint expressed by the inequality in formula (6), the information processing device performs a scan process by optimizing the molecular structure based on the value Fscan(x) expressed by formula (7). The second term in formula (7) corresponds to the artificial force added to the force F(x) acting on the molecule, and the optimization is a process of finding the minimum value (local minimum value) of the sum of the energy E(x) and the barrier function B(C(x)), and is based on the force Fscan(x) whose value changes based on the condition of the inequality that represents the constraint on the user coordinates.

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[0036] As a result of the optimization, if C(x) < Ce, C0 and C1 are reset and the optimization continues. In this case, C(x) >= Ce may be set as the condition for completing the calculation. When resetting C0 and C1, C0 may be set to a value smaller than C(x) at the end of the optimization and larger than the currently set C0, and C1 may be set to a value larger than the currently set C1. The trajectory may include not only the molecular structure at the end of the optimization, but also the molecular structure that changes during the optimization.

[0037] FIG. 1 is a flow chart showing part of the above process.

[0038] User coordinate C i Regarding the constraint on (x), i (x) and the corresponding target value C i e and parameter f i The parameter set including C is denoted as ScanP. i (x) and C i It may include information indicating the direction of the inequality sign in the inequality using e, and may include information indicating how to update C(x), Ce, C0, and C1.

[0039] When applying constraints to multiple user coordinates in a scan, the user defines a parameter set ScanP for each constraint. That is, the information processing device accepts and sets multiple parameter sets ScanP. Here, when the user wants to apply multiple constraints in parallel and / or sequentially, the user may define multiple parameter sets ScanP in a double list structure, for example.

[0040] In the present disclosure, a user may define multiple parameter sets ScanP in the format of List[List[ScanP]], listing one or more parameter sets ScanP that a user wants to apply in parallel in an inner List as List[ScanP], and listing a list of one or more parameter sets ScanP (List[ScanP]) in the order in which they are wanted to be applied sequentially in an outer List as List[List[ScanP]].

[0041] The information processing device accepts a plurality of parameter sets List[List[ScanP]] as input. The information processing device pops each parameter set ScanP one by one from the first list List[ScanP], and executes a scan process in which all corresponding constraints are applied (i.e., a scan process in which all corresponding constraints are applied in parallel) to the initial molecular structure based on all popped ScanPs, thereby changing the molecular structure from the initial molecular structure.

[0042] For the scanning process for calculating the change in molecular structure, for example, the method described in the first or second embodiment can be adopted.

[0043] When the molecular structure has changed to the specified target value Ce for all constraints, each parameter set ScanP is popped one by one from the next list, List[ScanP], and a scan process is performed on the final structure of the scan process based on the first list, applying all corresponding constraints based on all popped ScanPs, including each ScanP popped from the first list, to continue changing the molecular structure.

[0044] Thereby, the information processing device can perform a scan process in which one or more constraints (inequality conditions) based on ScanP included in the first List[ScanP] are applied in parallel to the initial molecular structure, and output the first trajectory as a result. Then, the information processing device can perform a scan process in which one or more constraints (inequality conditions) based on ScanP included in the second List[ScanP] are applied in parallel to the last molecular structure of the trajectory (the final structure in this trajectory), and output a trajectory to which the second constraint is applied sequentially based on the first constraint. By repeating the above-mentioned scan process for the third list, the fourth list, ..., it is possible to calculate the structural change up to the final molecular structure and obtain the trajectory.

[0045] The scanning process, in which the restraints are applied sequentially, produces a sequence in which a nucleophile (e.g., the first atom) approaches an electrophile (e.g., the second atom) and a leaving group (e.g., the third atom) leaves the electrophile (S N It can simulate structural changes in nucleophilic substitution reactions such as reaction 2 and output trajectories.

[0046] The information processing device first scans a plurality of parameter sets ScanP ij Here, the subscript i indicates the index of the outer List of List[List[ScanP]], and the subscript j indicates the index of the inner List. ij represents the j+1-th parameter set ScanP of the i+1-th List[ScanP]. If the maximum value of i is I-1, then ScanP ij contains I List[ScanP] from the first List[ScanP] to the I-th List[ScanP], and I sequential scan processes are performed starting from the first List[ScanP].

[0047] Next, the information processing device sets i = 0 and starts a scan process for the target molecular structure (S102). 0j Each parameter set ScanP listed in the first List[ScanP] corresponding to is popped, and a scan process with all corresponding constraints applied is performed on the initial molecular structure based on all popped ScanPs.

[0048] The information processing device changes the molecular structure of the target by performing a scan process according to the settings (S104).

[0049] The information processing apparatus repeats the process of S104 until i reaches I. Specifically, after completing the process of S104, the information processing apparatus judges whether i>=I (S106). If NO (S106: NO), it increments i and performs settings for the next scan process. That is, the information processing apparatus ij Then, the information processing device sets up a scan process to which all the corresponding constraints are applied based on all the popped ScanPs, including the ScanPs popped from the 1st to i-th List[ScanP]s, for the last molecular structure of the trajectory obtained in the scan process in the immediately preceding S104 (the final structure in this trajectory).

[0050] With this setting, in the next step S104, the subsequent scan process following the previous scan process can be performed sequentially with different constraints on the user coordinates.

[0051] When i >= I (or, more simply, i = I), the information processing device determines that the calculation is completed based on the condition of S106 (S106: YES), and outputs the trajectory of the molecular structure obtained by the I sequential scan processes so far, thereby completing the processing (S110).

[0052] In this way, according to some example embodiments of the present disclosure, it is possible to calculate structural changes according to forces calculated based on inequality conditions that represent constraints on arbitrary user-defined coordinates, and as a result, it is possible to realize scanning under constraint conditions such as, for example, making a certain coordinate equal to or greater than a certain value, rather than strong constraints such as until a certain evaluation value reaches a certain value.

[0053] This reduces the amount of information that users need to know beforehand in order to change molecular structures. Because users can roughly specify the end condition for one structural change using an inequality expression, users can specify the conditions for serial (sequential) structural changes in which the next structural change occurs after one using multiple inequality expressions, making it easy to automatically search for molecular structure changes in a serial (sequential) manner.

[0054] A part or all of each device (information processing device) in the above-mentioned embodiment may be configured with hardware, or may be configured with information processing of software (programs) executed by a CPU (Central Processing Unit) or a GPU (Graphics Processing Unit), etc. In the case of being configured with information processing of software, software that realizes at least a part of the functions of each device in the above-mentioned embodiment may be stored in a non-transient storage medium (non-transient computer-readable medium) such as a CD-ROM (Compact Disc-Read Only Memory) or a USB (Universal Serial Bus) memory, and the information processing of the software may be executed by reading the software into a computer. The software may also be downloaded via a communication network. Furthermore, the information processing by the software may be executed by hardware by implementing all or a part of the processing of the software in a circuit such as an ASIC (Application Specific Integrated Circuit) or an FPGA (Field Programmable Gate Array).

[0055] 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 provided inside the computer (such as a main storage device or auxiliary storage device) or outside the computer.

[0056] 2 is a block diagram showing an example of the hardware configuration of each device (information processing device) in the above-mentioned 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, which are connected via a bus 76.

[0057] Although the computer 7 in FIG. 2 includes one of each component, it may include multiple of the same components. Although one computer 7 is shown in FIG. 2, the software may be installed in multiple computers, and each of the multiple computers may execute the same or different parts of the software. In this case, it may be a distributed computing form in which each computer communicates via a network interface 74 or the like to execute the processing. In other words, each device (information processing device) in the above-mentioned embodiment may be configured as a system that realizes a function by one or more computers executing instructions stored in one or more storage devices. It may also be configured such that information transmitted from a terminal is processed by one or more computers provided on the cloud, and the processing results are transmitted to the terminal.

[0058] Various calculations of each device (information processing device) in the above-mentioned embodiment may be executed in parallel using one or more processors, or using multiple computers via a network. Also, various calculations may be distributed to multiple arithmetic cores in a processor and executed in parallel. Also, a part or all of the processes, means, etc. of the present disclosure may be realized by at least one of a processor and a storage device provided on a cloud that can communicate with the computer 7 via a network. Thus, each device in the above-mentioned embodiment may be in the form of parallel computing using one or more computers.

[0059] The processor 71 may be an electronic circuit (processing circuit, processing circuitry, CPU, GPU, FPGA, ASIC, etc.) that at least controls a computer or performs calculations. The processor 71 may be any of a general-purpose processor, a dedicated processing circuit designed to execute a specific calculation, or a semiconductor device including both a general-purpose processor and a dedicated processing circuit. The processor 71 may include an optical circuit, or may include a calculation function based on quantum computing.

[0060] The processor 71 may perform arithmetic processing based on data or software input from each device or the like configured inside the computer 7, and may output arithmetic results or control signals to each device or the like. The processor 71 may control each component constituting the computer 7 by executing the OS (Operating System) of the computer 7, applications, or the like.

[0061] 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 multiple electronic circuits are used, the electronic circuits may communicate with each other by wire or wirelessly.

[0062] 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 components capable of storing electronic information, and may be semiconductor memories. The semiconductor memories may be either volatile memories or non-volatile memories. The memory devices for saving various data, etc. in each device (information processing device) in the above-mentioned 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-mentioned embodiments may be realized by the main memory device 72 or the auxiliary memory device 73.

[0063] When each device (information processing device) in the above-mentioned embodiment is composed of at least one storage device (memory) and at least one processor connected (coupled) to the 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 a plurality of processors is connected to at least one storage device among a plurality of storage devices may also be included. This configuration may also be realized by storage devices and processors included in a plurality of 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.

[0064] The network interface 74 is an interface for connecting to the communication network 8 wirelessly or by wire. The network interface 74 may be an appropriate interface, such as one conforming 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.

[0065] The device interface 75 is an interface such as a USB that directly connects to an external device 9B.

[0066] 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.

[0067] The external device 9A or the external device 9B may be, for example, an input device. The input device is, for example, 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 having an input unit, a memory, and a processor, such as a personal computer, a tablet terminal, or a smartphone.

[0068] Moreover, 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 output device may be a device including an output unit, a memory, and a processor, such as a personal computer, a tablet terminal, or a smartphone.

[0069] In addition, 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 device such as a HDD.

[0070] In addition, 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-mentioned embodiment. In other words, 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.

[0071] In this specification (including the claims), when the phrase "at least one of a, b, and c" or "at least one of a, b, or c" (including similar phrases) is used, it includes any of a, b, c, a-b, a-c, b-c, or a-b-c. It may also include multiple instances of any element, such as a-a, a-b-b, a-a-b-b-c-c, etc. It also includes the addition of elements other than the enumerated elements (a, b, and c), such as having d, as in a-b-c-d.

[0072] In this specification (including claims), when expressions such as "using data as input / based on / according to / in response to data" (including similar expressions) are used, unless otherwise specified, this includes the use of data itself or data that has been processed in some way (e.g., data with noise added, normalized, features extracted from data, intermediate representation of data, etc.). In addition, when a statement is made that a result is obtained "using data as input / based on / according to / in response to data" (including similar expressions), unless otherwise specified, this includes the use of the result based only on the data in question or the use of the result influenced by other data, factors, conditions, and / or states other than the data in question. In addition, when a statement is made that "data is output" (including similar expressions), unless otherwise specified, this includes the use of data itself as output or data that has been processed in some way (e.g., data with noise added, normalized, features extracted from data, intermediate representation of data, etc.) as output.

[0073] In this specification (including the claims), the terms "connected" and "coupled" are intended as open-ended terms including any of direct connection / coupling, indirect connection / coupling, electrically connection / coupling, communicatively connection / coupling, functionally connection / coupling, physically connection / coupling, etc. The terms should be interpreted appropriately according to the context in which the terms are used, but any connection / coupling form that is not intentionally or naturally excluded should be interpreted as being included in the terms without any limitation.

[0074] In this specification (including the claims), when the expression "A configured to B" is used, it may include that the physical structure of element A has a configuration capable of performing operation B, and that the permanent or temporary setting / configuration of element A is configured / set to actually perform operation B. For example, when element A is a general-purpose processor, it is sufficient that the processor has a hardware configuration capable of performing operation B, and is configured to actually perform operation B by setting a permanent or temporary program (instruction). Also, when element A is a dedicated processor or dedicated arithmetic circuit, it is sufficient that the circuit structure of the processor is implemented to actually perform operation B, regardless of whether control instructions and data are actually attached.

[0075] When used in this specification (including the claims), terms implying containing or possessing (e.g., "comprising / including" and "having") are intended to be open-ended terms that include the inclusion or possession of things other than the object indicated by the object of the term. When the object of such terms implies no quantity or a singular number (such as an article such as "a" or "an"), the expression should be construed as not being limited to a specific number.

[0076] In this specification (including the claims), even if expressions such as "one or more" or "at least one" are used in some places and expressions that do not specify a quantity or suggest a singular number (expressions using the articles a or an) are used in other places, the latter expressions are not intended to mean "one." In general, expressions that do not specify a quantity or suggest a singular number (expressions using the articles a or an) should be interpreted as not necessarily being limited to a specific number.

[0077] In this specification, when a particular advantage / result is described as being obtained from a particular configuration of an embodiment, it should be understood that the same effect can also be obtained from one or more other embodiments having the same configuration, unless there is a reason to the contrary. However, it should be understood that the presence or absence of the effect generally depends on various factors, conditions, and / or states, and that the effect is not necessarily obtained by the configuration. The effect is merely obtained by the configuration described in the embodiment when various factors, conditions, and / or states are satisfied, and the effect is not necessarily obtained in the invention according to the claim that specifies the configuration or a similar configuration.

[0078] In this specification (including the claims), when a term such as "maximize" is used, it includes finding a global maximum, finding an approximation of a global maximum, finding a local maximum, and finding an approximation of a local maximum, and should be interpreted accordingly according to the context in which the term is used. It also includes finding approximations of these maxima probabilistically or heuristically. Similarly, when a term such as "minimize" is used, it includes finding a global minimum, finding an approximation of a global minimum, finding a local minimum, and finding an approximation of a local minimum, and should be interpreted accordingly according to the context in which the term is used. It also includes finding approximations of these minima probabilistically or heuristically. Similarly, when a term such as "optimize" is used, it includes finding a global optimum, finding an approximation of a global optimum, finding a local optimum, and finding an approximation of a local optimum, and should be interpreted accordingly according to the context in which the term is used. It also includes finding approximations of these optimum values ​​probabilistically or heuristically.

[0079] In this specification (including claims), when multiple pieces of hardware perform a predetermined process, each piece of hardware may cooperate to perform the predetermined process, or a part of the hardware may perform all of the predetermined process. Also, a part of the hardware may perform a part of the predetermined process, and another piece of hardware may perform the rest of the predetermined process. In this specification (including claims), when an expression such as "one or more pieces of hardware perform a first process, and the one or more pieces of hardware perform a second process" (including similar expressions) is used, the hardware performing the first process and the hardware performing the second process may be the same or different. In other words, it is sufficient that the hardware performing the first process and the hardware performing the second process are included in the one or more pieces of hardware. The hardware may include an electronic circuit, or a device including an electronic circuit.

[0080] In this specification (including the claims), when multiple storage devices (memories) store data, each of the multiple storage devices may store only a portion of the data, or may store the entire data. Also, a configuration in which only some of the multiple storage devices store data may be included.

[0081] 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, replacements, and partial deletions are possible within the scope of the conceptual idea and intent of the present disclosure derived from the contents defined in the claims and their equivalents. For example, in the above-mentioned embodiments, when numerical values ​​or formulas are used for explanation, these are shown for illustrative purposes and do not limit the scope of the present disclosure. In addition, the order of each operation shown in the embodiment is also illustrative and does not limit the scope of the present disclosure.

Claims

1. An information processing device that executes a method for searching a reaction path of a chemical reaction, one or more memories; one or more processors; Equipped with The one or more processors: searching for a trajectory of the structure of the multiple atoms in the chemical reaction by repeatedly calculating structural changes of the multiple atoms involved in the chemical reaction under conditions that are satisfied by at least a final structure of the atomic structure of interest in the chemical reaction and that include inequalities; Information processing device.

2. The inequality is formed based on a magnitude relationship between an index of the positional relationship of the atomic structure of interest and a target value. The information processing device according to claim 1.

3. the one or more processors search the trajectory by repeatedly calculating a force to be applied to at least one atom of the plurality of atoms and calculating a structural change of the plurality of atoms based on the force under a condition including the inequality; the one or more processors calculate the force using a function whose shape is based on the inequality. The information processing device according to claim 1.

4. The function for setting the shape based on the inequality is a function for switching an equation for calculating the value of the force based on the inequality. The information processing device according to claim 3.

5. The repeated calculation of the structural change is a calculation of numerically solving a differential equation based on the repeatedly calculated forces.

5. The information processing device according to claim 3 or 4.

6. The repeated calculation of the structural change is an optimization calculation of the structure of the plurality of atoms based on the repeatedly calculated forces.

5. The information processing device according to claim 3 or 4.

7. The one or more processors set the condition to be satisfied by a condition including a plurality of inequalities. The information processing device according to claim 1 .

8. the one or more processors repeatedly calculate the structural change under the condition including the plurality of inequalities being applied in parallel; The information processing device according to claim 7.

9. the one or more processors iteratively calculate the structural change under sequential application of a condition including the plurality of inequalities; 9. The information processing device according to claim 7 or 8.

10. The condition including the inequality is described by an inequality for a function that can be defined by the user. The information processing device according to claim 1.

11. The function is defined based on at least bond distances between atoms. The information processing device according to claim 10.

12. The function is defined by inputting information on at least three atoms. The information processing device according to claim 10.

13. The function is defined based on a bond angle or a dihedral angle formed by at least three atoms. The information processing device according to claim 12.

14. An information processing method for exploring a reaction path of a chemical reaction, the method being executed by one or more processors, comprising: a step of repeatedly calculating structural changes of a plurality of atoms involved in the chemical reaction under conditions that are satisfied by at least a final structure of an atomic structure of interest in the chemical reaction, the conditions including inequalities, to search for a trajectory of the structure of the plurality of atoms in the chemical reaction; An information processing method comprising:

15. providing one or more processors for exploring reaction pathways of a chemical reaction; a step of repeatedly calculating structural changes of a plurality of atoms involved in the chemical reaction under conditions that are satisfied by at least a final structure of an atomic structure of interest in the chemical reaction, the conditions including inequalities, to search for a trajectory of the structure of the plurality of atoms in the chemical reaction; A program that executes the following.

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