Information processing device, information processing method, program, and non-transitory computer-readable medium

Abstract

[Problem] To search for a desired reaction pathway using few parameters. [Solution] This information processing device is provided with one or more memories and one or more processors. The one or more processors, with regard to a pre- and a post-reaction state of two or more atoms, fixes the displacement magnitude of the atoms to perform optimization on the basis of the energy with which the atoms transition from the pre-reaction state to the post-reaction state, and searches for a stable structure on the basis of the optimization result.

Description

Information processing device, information processing method, program, and non-transitory computer-readable medium

[0001] The present disclosure relates to an information processing device, an information processing method, a program, and a non-transitory computer-readable medium.

[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, as well as the transition state between the initial and final states. Methods such as the Nudged Elastic Band (NEB) method are known for calculating the energy of the transition state from a combination of initial and final states. However, it is difficult to find an appropriate combination of initial and final states for complex molecules or molecules on a catalyst. Therefore, there is a need for a method that can explore chemical reactions without the user having to provide information about the combination of initial and final states.

[0003] For example, GRRM (registered trademark) (Global Reaction Route Mapping) uses ADDF (Anharmonic Downward Distortion Following) and other methods to investigate which substances individual compounds will easily change into (isomerize or decompose) without prior knowledge. By using GRRM, users can obtain the transition and final states of possible reactions from information on the initial state.

[0004] The transition state can be expressed as a superposition of the initial state and its eigenfrequency. ADDF searches for the transition state using a process in which the transition state is in the direction of the most stable energy point under the condition that the energy of the eigenfrequency is kept constant.

[0005] The number of transition states that can be searched with GRRM increases exponentially with the number of atoms. For this reason, it is desirable to narrow down the search to a specific reaction for large molecules or molecules on a catalyst. Therefore, AFIR (Artificial Force Induced Reaction) was devised as a method to automatically search for reaction processes between multiple reactants by imposing pseudo-attractive and repulsive forces between specific molecules or atoms, making specific reactions more likely to occur. Using AFIR, users can provide information on the initial state and the combination of atoms and molecules they want to separate or combine, and automatically search for reactions that meet the given conditions.

[0006] However, ADDF requires the calculation of eigenvibrations when determining the transition state. The computational complexity of vibrational modes is proportional to the cube of the number of atoms. When first-principles calculations are used for energy calculations, this is not a major problem, since the computational complexity of many first-principles calculations is also proportional to the cube of the number of atoms. However, it can become a bottleneck when applying less computationally intensive methods such as classical potentials or NNP (Neural Network Potential) to energy calculations. Furthermore, with AFIR, if the pseudopotential is too weak, no reaction will occur, while if it is too strong, molecular destruction will occur in regions other than the desired reaction. This creates the problem that parameters must be determined for each bond to be controlled.

[0007] 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)S. Takamoto, et. al., “PFP: Universal Neural Network Potential for Material Discovery”, arXiv.org, Jun. 28, 2021, https: / / arxiv.org / abs / 2106.14583

[0008] The present disclosure provides an information processing device for searching for a desired reaction path with a small number of parameters.

[0009] According to one embodiment, the information processing device includes one or more memories and one or more processors, which optimize pre- and post-reaction states of two or more atoms based on transition energy from the pre-reaction state to the post-reaction state, while fixing displacement amounts between the atoms, and search for a stable structure based on the optimization result.

[0010] 1 is a diagram schematically illustrating energy according to an embodiment; FIG. 2 is a flowchart illustrating processing according to an embodiment; and FIG. 3 is a diagram illustrating an implementation example of an information processing device according to an embodiment.

[0011] DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS Hereinafter, embodiments of the present invention will be described with reference to the drawings. The drawings and embodiments are shown by way of example only and are not intended to limit the present invention.

[0012] In the present disclosure, an information processing device predicts a reaction path using structural optimization under constraints on atomic displacements. The information processing device includes a memory circuit and a processing circuit, and performs processing based on information stored in the memory circuit. The information processing device accepts input from a user of a pre-reaction state and a post-reaction state composed of two or more atoms, and searches for a stable structure that transitions from the pre-reaction state to the post-reaction state.

[0013] We will explain the differences between this method and the ADDF method.

[0014] Figure 1 is a diagram that shows the energy when transitioning from one stable state to another. The upper diagram shows the energy when transitioning to another stable point. When a molecule (or atom, the same applies hereafter in the explanation of this diagram) exists at the stable point on the left, the potential of the molecule itself can be expressed as a superposition of the natural vibrations of the stable states, and can be approximated by a quadratic curve, as shown by the dashed line.

[0015] If there is another stable point nearby (a stable point on the right), a reaction may occur from the current stable point to another stable point. The transition from one stable point to another is what is known as a reaction. When there are multiple stable points, the potential indicated by the dashed line is distorted downward, as shown in the figure. This distortion is called ADD (Anharmonic Downward Distortion). It is known that the stronger this distortion, the more likely a reaction will occur.

[0016] The figure below shows the potential between the stable point and the dissociation channel. In this case, as in the previous example, the molecular potential shown by the dashed line is actually distorted downward by ADD.

[0017] When searching for a reaction path, the processing circuit sets an individual potential, as shown by the dashed line, for each molecule (stable point), and performs the search while determining what kind of distortion there is in this potential. The ADDF method is a technique for searching for a reaction path while searching for the direction of the maximum ADD. The processing circuit searches for a transition state that maximizes ADD, under the assumption that a transition state exists in the direction of the point with the most stable energy under the condition that the energy of the molecule's natural vibration is kept constant.

[0018] Calculating natural vibrations requires computation time that is the cube of the number of atoms, making it difficult to apply to large-scale systems. Furthermore, the range of values ​​that natural vibration energy values ​​should fall within varies depending on the material, requiring users to adjust hyperparameters. In contrast, the present disclosure performs energy optimization calculations under the constraint that the atomic displacement (e.g., the distance between atoms) is kept fixed, rather than the natural vibration energy. The disclosed method does not require calculation of natural vibrations, resulting in low computational costs. Furthermore, because changes in bond distances during chemical reactions vary little depending on the material, it is possible to reduce the dependency on hyperparameters.

[0019] In the above method, only one transition state can be searched for, so to prevent convergence to only one transition state, additional measures may be taken, such as adding a penalty to transition states that have already been searched, so that various transition states can be searched for.

[0020] FIG. 2 is a flowchart illustrating a process according to one embodiment.

[0021] The processing circuit first acquires and sets an initial state (S100). The information processing device may be equipped with an appropriate input / output interface and acquire the initial state from a user. The initial state includes information on at least two atoms, such as the structure of a molecule or atom of a substance whose reaction pathway is to be determined.

[0022] Next, the processing circuit defines an index of the amount of atomic displacement according to the reaction to be searched for (S102). For example, if the chemical reaction is AB → A + B, the processing circuit may set the bond length between A and B as the index. Note that the index is not limited to the distance between atoms. For example, if the chemical reaction is closely related to a specific vibration, the processing circuit may use the magnitude of the component of that natural vibration instead of the bond length as the index.

[0023] The processing circuit calculates a stable structure while fixing the displacement amount set as an index (S104). For example, the processing circuit calculates the energy value for various structures such as compounds like molecules or atoms existing separately, using the distance between atoms as a constraint, and searches for a structure with a low energy value. Known optimizers such as FIRE (Fast Inertial Relaxation Engine) and the quasi-Newton method can be used to search for the structure.

[0024] For example, if the index is the distance between atoms, the processing circuit applies a constraint that the distance between two atoms is 3 Å as the displacement, and calculates the stable state based on the potential (energy). This distance is given as a non-limiting example, and can be defined as an appropriate distance, for example, 1 to 5 Å, depending on the situation.

[0025] For example, if the state before the reaction is two atoms A and B, and the state after the reaction is a bonded state with AB, the initial displacement may be set to 3 Å. By optimizing with this fixed displacement constraint, the processing circuitry will obtain a stable structure under the condition that the distance between atoms A and B is 3 Å.

[0026] After acquiring a stable structure with the displacement amount fixed, the processing circuit determines whether the acquired stable structure satisfies a predetermined condition (S106). The predetermined condition may be, for example, that the energy value of the stable structure exceeds a predetermined value, that the displacement amount does not increase or decrease even without imposing a constraint on the displacement amount, that the displacement amount falls outside a predetermined range when the next displacement amount update is performed, or that a predetermined number of displacement amount updates have been completed, but is not limited to these conditions and may be any condition that appropriately acquires a final stable state.

[0027] If the predetermined condition is not satisfied (S106: NO), the processing circuit updates the displacement (S108) and repeats the process of S104. If the index is the distance between atoms, for example, to obtain a stable structure for the bond between atoms (A + B → AB), the processing circuit updates the displacement to shorten the distance (e.g., 3 [Å] → 2 [Å]). Conversely, if the processing circuit wants to obtain a stable structure for the release of the bond between atoms (AB → A + B), the processing circuit updates the displacement to lengthen the distance (e.g., 3 [Å] → 4 [Å]). The processing circuit sets the updated displacement as a fixed value and repeats the calculation of the stable structure by optimization in S104.

[0028] If the predetermined condition is satisfied (S106: YES), the processing circuit executes calculation of a stable structure in an unconstrained state (S110). After obtaining the stable structure in the constrained state, the processing circuit executes calculation of a stable structure in an unconstrained state, thereby obtaining the metastable state to which the transition is made, i.e., the final state.

[0029] For example, the distance between two atoms that are bonded or two atoms that are transitioning to a bonded state is biased to a very narrow range, for example, 2 to 5 Å, regardless of the type of atom. Therefore, by performing optimization while restricting the bond distance, it is possible to appropriately handle the process up to the transition to a state where the bond is released or the transition to a bonded state, regardless of the bonded atoms.

[0030] In the above, the interatomic distance limited to a certain range was used as the index, but such a setting is effective when searching for a specific chemical reaction. On the other hand, if you want to list various reactions, you can give this displacement amount randomly and fix it, and use this fixed amount as the index.

[0031] As described above, according to this embodiment, by imposing constraints on the displacement amount, stable and metastable states in state transitions such as atomic bonding and molecular decomposition can be appropriately obtained. As described above, the only data that the user needs to input is the amount of change in the displacement index caused by the reaction, and the user does not need to determine the specific structures of the initial and final states. Furthermore, when the distance between atoms is used as the displacement amount, optimization is performed by imposing constraints on this bond distance, so that parameter dependency is small, and robust and stable results can be obtained. Furthermore, complex and costly calculations such as vibrational modes are not required, and processing can be completed by simply repeating simple optimization, thereby reducing calculation costs.

[0032] 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 configured as software information processing, 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.

[0033] 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.

[0034] 3 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.

[0035] Although the computer 7 in FIG. 3 includes one of each component, it may also include multiple of the same component. Also, while FIG. 3 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 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.

[0036] 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 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 a 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.

[0037] The processor 71 may be an electronic circuit (processing circuit, processing circuitry, CPU, GPU, FPGA, ASIC, etc.) that at least controls or performs calculations on a computer. 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 may include a calculation function based on quantum computing.

[0038] The processor 71 may perform arithmetic processing based on data or software input from each device or the like configured internally by 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, etc.

[0039] 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.

[0040] The main memory device 72 may store instructions executed by the processor 71, 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 memory or non-volatile 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 circuit in the above-described embodiments may be realized by the main memory device 72 or the auxiliary memory device 73.

[0041] 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.

[0042] 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. Information may be exchanged with an external device 9A connected via the communication network 8 via the network interface 74. 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.

[0043] The device interface 75 is an interface such as a USB that directly connects to the external device 9B.

[0044] The external device 9A is a device connected to the computer 7 via a network. The external device 9B is a device connected directly to the computer 7.

[0045] For example, the external device 9A or the external device 9B may be an input device. The input device may be, for example, a camera, a microphone, a motion capture device, various sensors, a keyboard, a mouse, a touch panel, or other device, 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.

[0046] 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 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.

[0047] 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.

[0048] 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 embodiments. 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.

[0049] In this specification (including the claims), when the expression "at least one of a, b, and c" or "at least one of a, b, or c" (including similar expressions) 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 listed elements (a, b, and c), such as having d, as in a-b-c-d.

[0050] In this specification (including claims), when expressions such as "using / using data as input / based on / according to / in response to" (including similar expressions) are used, unless otherwise specified, this includes cases where the data itself is used, or where data that has been processed in some way (e.g., data with noise added, normalized data, features extracted from data, intermediate representations of data, etc.) is used. Furthermore, when a statement is made that a result is obtained "using data as input / based on / according to / in response to" (including similar expressions), this includes cases where the result is obtained based solely on the data, or where the result is influenced by other data, factors, conditions, and / or states other than the data, unless otherwise specified. Furthermore, when a statement is made that "data is output" (including similar expressions), this includes cases where the data itself is used as output, or where data that has been processed in some way (e.g., data with noise added, normalized data, features extracted from data, intermediate representations of data, etc.) is used as output, unless otherwise specified.

[0051] When the terms "connected" and "coupled" are used in this specification (including the claims), they are intended as open-ended terms that encompass any of direct connection / coupling, indirect connection / coupling, electrically connection / coupling, communicatively connection / coupling, functionally connection / coupling, and physically connection / coupling. These terms should be interpreted appropriately according to the context in which they are used, but any connection / coupling form that is not intentionally or naturally excluded should be interpreted as being included in these terms without limitation.

[0052] In this specification (including the claims), the expression "A configured to B" may include the physical structure of element A having a configuration capable of performing operation B, and the permanent or temporary setting / configuration of element A being configured / set to actually perform operation B. For example, if 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, if 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 to it.

[0053] When used in this specification (including the claims), terms implying containing or possessing (e.g., "comprising" or "including" and "having"), they are intended to be open-ended terms that include containing or possessing things other than the object designated by the object of the term. When the object of such terms implies no quantity or a singular number (e.g., expressions using the articles "a" or "an"), the expression should be construed as not being limited to a specific number.

[0054] In this specification (including the claims), although expressions such as "one or more" or "at least one" are used in some places and expressions that do not specify a quantity or that imply 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 that imply a singular number (expressions using the articles a or an) should be interpreted as not necessarily being limited to a specific number.

[0055] 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 advantage / result can also be obtained from one or more other embodiments having the same configuration, unless otherwise stated. However, it should be understood that the presence or absence of the effect generally depends on various factors, conditions, and / or circumstances, 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 circumstances are satisfied, and the effect does not necessarily occur in a claimed invention that defines the same or a similar configuration.

[0056] When terms such as "maximize" and "maximization" are used in this specification (including the claims), they include 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. They also include finding approximations of these maxima probabilistically or heuristically. Similarly, when terms such as "minimize" and "minimization" are used, they include 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. They also include finding approximations of these minima probabilistically or heuristically. Similarly, when terms such as "optimize" and "optimization" are used, they include 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.

[0057] In this specification (including claims), when multiple pieces of hardware perform a predetermined process, the pieces of hardware may cooperate to perform the predetermined process, or some of the hardware may perform all of the predetermined process. Furthermore, some of the hardware may perform part of the predetermined process, and other hardware may perform the rest of the predetermined process. In this specification (including claims), when expressions 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) are 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. Note that hardware may also include an electronic circuit or a device including an electronic circuit.

[0058] 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.

[0059] 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.

Claims

1. One or more memory units, One or more processors, Equipped with, The one or more processors described above are: A first state of the structure of multiple atoms is set, in which the reaction pathway of the chemical reaction up to the second state is explored with respect to the structure of multiple atoms. The reaction pathway from the first state to the second state is explored by calculating the structural changes of the multiple atoms from the first state so that the index of the positional relationship between two or more specific atoms in the multiple atoms falls within a predetermined range in the second state. Information processing device.

2. The one or more processors described above are: The system receives information from the user indicating the predetermined range within which the aforementioned indicator falls. The reaction pathway is searched by calculating the structural changes of the multiple atoms from the first state based on the received information so that the index falls within the predetermined range in the second state. The information processing apparatus according to claim 1.

3. In the calculation of the structural changes of the plurality of atoms from the first state to the second state, the one or more processors As a constraint condition for the aforementioned indicator, a default range different from the aforementioned default range is set. The structural changes of the multiple atoms are calculated so that they fall within the other predetermined range in the intermediate state between the first state and the second state. The aforementioned constraints are updated to the predetermined range, The structural changes of the multiple atoms after the intermediate state are calculated so that they fall within the other predetermined range in the second state. The information processing apparatus according to claim 1.

4. The one or more processors search for the reaction pathway of the chemical reaction by repeatedly calculating the structural changes of the plurality of atoms under the constraints before and after updating the constraints. The information processing apparatus according to claim 3.

5. The repeated calculation of structural changes of the multiple atoms is performed by an optimization calculation based on the energy of the multiple atoms under the constraints. The information processing apparatus according to claim 4.

6. The one or more processors calculate the energy of the multiple atoms using a neural network potential. The information processing apparatus according to claim 5.

7. The two or more atoms mentioned above are specific two atoms among the plurality of atoms, The aforementioned index is an index relating to the distance between the atoms of the two specific atoms, The one or more processors repeatedly calculate the structural changes of the multiple atoms based on the potentials of the multiple atoms, fixing the constraints on the distance between the two specific atoms to a first distance range, and then repeatedly calculate the structural changes of the multiple atoms based on the potentials of the multiple atoms, fixing the constraints to a second distance range. The information processing apparatus according to claim 1.

8. The first state is the initial state in the chemical reaction. The information processing apparatus according to claim 1.

9. The second state is the final state in the chemical reaction. The information processing apparatus according to claim 8.

10. The predetermined range within which the aforementioned indicators fall has at least one limit. The information processing apparatus according to claim 1.

11. The predetermined range in which the aforementioned indicator falls is not a single value. The information processing apparatus according to claim 1.

12. The predetermined range within which the aforementioned indicator falls is defined by an upper limit and a lower limit. The information processing apparatus according to claim 1.

13. A program for causing a computer to function as an information processing device according to any one of claims 1 to 12.

14. A method for exploring the reaction pathway of a chemical reaction using one or more processors, A first state of the structure of multiple atoms is set, in which the reaction pathway of the chemical reaction up to the second state is explored with respect to the structure of multiple atoms. The reaction pathway from the first state to the second state is explored by calculating the structural changes of the multiple atoms from the first state so that the index of the positional relationship between two or more specific atoms in the multiple atoms falls within a predetermined range in the second state. method.

15. The system receives information from the user indicating the predetermined range within which the aforementioned indicator falls. The reaction pathway is searched by calculating the structural changes of the multiple atoms from the first state based on the received information so that the index falls within the predetermined range in the second state. The method according to claim 14.

16. In the calculation of the structural changes of the multiple atoms from the first state to the second state, As a constraint condition for the aforementioned indicator, a default range different from the aforementioned default range is set. The range of the multiple atoms is updated so that it falls within the other predetermined range in the intermediate state between the first state and the second state. The aforementioned constraints are updated to the predetermined range, The structural changes of the multiple atoms after the intermediate state are calculated so that they fall within the other predetermined range in the second state. The method according to claim 14.

17. The reaction pathway of the chemical reaction is explored by repeatedly calculating the structural changes of the multiple atoms under the constraints before and after updating the constraints. The method according to claim 16.

18. The two or more atoms mentioned above are specific two atoms among the plurality of atoms, The aforementioned index is an index relating to the distance between the atoms of the two specific atoms, The one or more processors repeatedly calculate the structural changes of the multiple atoms based on the potentials of the multiple atoms, fixing the constraints on the distance between the two specific atoms to a first distance range, and then repeatedly calculate the structural changes of the multiple atoms based on the potentials of the multiple atoms, fixing the constraints to a second distance range. The method according to claim 14.

19. The first state is the initial state in the chemical reaction. The method according to claim 14.

20. The second state is the final state in the chemical reaction. The method according to claim 19.