Prediction device, prediction method, and program

Abstract

The device predicts predetermined physical properties in the reaction pathway of a multimolecular reaction. The prediction device comprises a reaction system containing two or more reaction molecules from which a product system containing two or more product molecules is produced, an acquisition unit that acquires a trained model learned using a dataset including intermediate structures of the reaction molecules generated in the process of producing the product molecules from the reaction molecules by the multimolecular reaction, and predetermined physical properties of at least one of the reaction system and the product system, and a prediction unit that predicts the physical properties using the trained model.

Description

Technical Field

[0001] The present disclosure relates to a prediction device, a prediction method, and a program.

Background Art

[0002] Conventionally, reaction pathway searches have been performed for molecular reactions in which a product system containing one or two product molecules is generated from a reaction system containing only one type of reactant molecule, or for molecular reactions in which a product system containing only one type of product molecule is generated from a reaction system containing two reactant molecules (see, for example, Patent Document 1).

Prior Art Documents

Patent Documents

[0003]

Patent Document 1

Summary of the Invention

Problems to be Solved by the Invention

[0004] Here, although reaction pathway searches for unimolecular reactions have been conventionally performed, a method for predicting a predetermined physical property in the reaction pathway of a multi-molecular reaction in which a product system containing two or more product molecules is generated from a reaction system containing two or more reactant molecules has not been established.

[0005] One aspect of the present disclosure aims to predict a predetermined physical property in the reaction pathway of a multi-molecular reaction in view of the above technical problems.

Means for Solving the Problems

[0006] The present disclosure has the following configuration.

[0007] <1> In a multimolecular reaction in which a product system containing two or more product molecules is produced from a reaction system containing two or more reaction molecules, an acquisition unit acquires a trained model learned using a dataset that includes the reaction system, the product system, the intermediate structure of the reaction molecules produced in the process of producing the product molecules from the reaction molecules by the multimolecular reaction, and predetermined physical properties of at least one of the reaction system and the product system. A prediction unit that predicts the physical properties using the aforementioned trained model, A prediction device equipped with the following features.

[0008] <2> the above <1> A prediction device as described above, The aforementioned intermediate structure is obtained by optimizing the structure of the transition state of the reaction molecules in the multimolecular reaction and exploring the reaction pathway from the structure of the transition state to the reaction system or the product system. Prediction device.

[0009] <3> the above <2> The prediction device described above, The transition state is optimized using a trained model. Prediction device.

[0010] <4> the above <1> A prediction device as described above, The aforementioned intermediate structure is obtained by determining the reaction system and the product system, describing the correspondence between each atom in the reaction molecule of the reaction system and each atom in the product molecule of the product system, and exploring the reaction pathway from the reaction system to the product system based on the aforementioned correspondence. Prediction device.

[0011] <5> the above <4> A prediction device as described above, The aforementioned reaction pathway is explored using a trained model. Prediction device.

[0012] <6> the above <1> The prediction device described above, The aforementioned intermediate structure is obtained by determining the reaction system and using a trained model to search for the reaction pathway from the reaction system to the product system. Prediction device.

[0013] <7> The prediction device according to any one of <1> to <6> above, where the physical property includes energy in the multi-molecular reaction, Prediction device.

[0014] <8> A computer obtains a learned model learned using a data set including the reaction system, the product system, an intermediate structure of the reactant molecules generated in the process of generating the product molecules from the reactant molecules by the multi-molecular reaction, and a predetermined physical property of at least one of the reaction system and the product system in a multi-molecular reaction in which a product system including two or more product molecules is generated from a reaction system including two or more reactant molecules; a procedure of predicting the physical property using the learned model; A prediction method for executing the above.

[0015] <9> A computer is caused to obtain a learned model learned using a data set including the reaction system, the product system, an intermediate structure of the reactant molecules generated in the process of generating the product molecules from the reactant molecules by the multi-molecular reaction, and a predetermined physical property of at least one of the reaction system and the product system in a multi-molecular reaction in which a product system including two or more product molecules is generated from a reaction system including two or more reactant molecules; a procedure of predicting the physical property using the learned model; A program for causing the above to be executed.

Advantages of the Invention

[0016] According to one aspect of the present disclosure, a predetermined physical property in a reaction pathway of a multi-molecular reaction can be predicted.

Brief Description of the Drawings

[0017] [Figure 1] It is a block diagram showing an example of the overall configuration of the prediction system. [Figure 2]It is a block diagram showing an example of the hardware configuration of a computer. [Figure 3] It is a block diagram showing an example of the functional configuration of a prediction system. [Figure 4] It is a flowchart showing an example of a prediction method. [Figure 5] It is a flowchart showing an example of a method for generating teacher data. [Figure 6] It is a flowchart showing an example of a method for generating teacher data. [Figure 7] It is a schematic diagram showing an example of arranging different molecules in the reaction system and the generation system in the same space. [Figure 8] It is a schematic diagram showing an example of describing the correspondence relationship of each atom in the reaction system and the generation system. [Figure 9] It is a flowchart showing an example of a method for generating teacher data. [Embodiments for Carrying Out the Invention]

[0018] Hereinafter, each embodiment of the present disclosure will be described with reference to the accompanying drawings. In the present specification and drawings, for components having substantially the same functional configuration, the same reference numerals are assigned and redundant descriptions are omitted.

[0019] [Embodiment] A prediction device according to an embodiment of the present disclosure will be described. The prediction device according to an embodiment of the present disclosure is a device that predicts a reaction path in a multi-molecule reaction in which a generation system containing two or more generation molecules is generated from a reaction system containing two or more reaction molecules. In describing the prediction device according to an embodiment of the present disclosure, the prediction system used in the prediction device according to an embodiment of the present disclosure will be described.

[0020] [Prediction System] Figure 1 is a schematic diagram showing an example of a prediction system used in a prediction device according to one embodiment of the present disclosure. As shown in Figure 1, the prediction system 1000 includes a prediction device 10 and a terminal device 20. The prediction device 10 and the terminal device 20 are connected via a communication network N1 such as a LAN (Local Area Network) or the Internet, enabling data communication.

[0021] The prediction device 10 is an information processing device such as a personal computer, workstation, or server that predicts the reaction pathway in a multimolecular reaction in which a product system containing two or more product molecules is generated from a reaction system containing two or more reacting molecules. The prediction device 10 receives data from the terminal device 20. The data is electronic data indicating either the reaction system, the product system, or an intermediate structure of the reacting molecules in the multimolecular reaction. The prediction device 10 predicts the reaction pathway in a multimolecular reaction in which a product system containing two or more product molecules is generated from a reaction system containing two or more reacting molecules, and transmits the prediction result to the terminal device 20.

[0022] Terminal device 20 is an information processing terminal such as a personal computer, smartphone, or tablet device operated by the user of the prediction system 1000. Terminal device 20 receives electronic data indicating either the reaction system, the product system, or the intermediate structure of the reaction molecules in a multimolecular reaction, and transmits this electronic data to the prediction device 10. Terminal device 20 displays the prediction results received from the prediction device 10 to the user.

[0023] Note that the overall configuration of the prediction system 1000 shown in Figure 1 is just one example, and various system configurations are possible depending on the application and purpose. For example, one or more prediction devices 10 and terminal devices 20 may be included in the prediction system 1000. For example, the prediction device 10 may be implemented using multiple computers, or it may be implemented as a cloud computing service. The classification of devices such as the prediction device 10 and terminal device 20 shown in Figure 1 is just one example.

[0024] <Hardware Configuration> The hardware configuration of the prediction system 1000 in this embodiment will be described with reference to Figure 2.

[0025] Computers In this embodiment, the prediction device 10 and terminal device 20 are implemented, for example, by a computer. Figure 2 is a block diagram showing an example of the hardware configuration of the computer 500 in this embodiment.

[0026] As shown in Figure 2, the computer 500 includes a CPU (Central Processing Unit) 501, ROM (Read Only Memory) 502, RAM (Random Access Memory) 503, HDD (Hard Disk Drive) 504, input device 505, display device 506, communication interface 507, and external interface 508. The CPU 501, ROM 502, and RAM 503 form what is known as a computer. Each piece of hardware in the computer 500 is interconnected via a bus line 509. The input device 505 and display device 506 may also be used by connecting them to the external interface 508.

[0027] The CPU 501 is a processing unit that controls and implements the overall functions of the computer 500 by reading programs and data from storage devices such as the ROM 502 or HDD 504 onto the RAM 503 and executing processing.

[0028] ROM502 is an example of non-volatile semiconductor memory (storage device) that can retain programs and data even when the power is turned off. ROM502 functions as the main memory, storing various programs and data necessary for the CPU501 to execute the programs installed on HDD504. Specifically, ROM502 stores boot programs such as BIOS (Basic Input / Output System) and EFI (Extensible Firmware Interface) that are executed when the computer 500 starts up, as well as OS (Operating System) settings, network settings, and other data.

[0029] RAM503 is an example of volatile semiconductor memory (storage device) whose programs and data are erased when the power is turned off. RAM503 includes, for example, DRAM (Dynamic Random Access Memory) and SRAM (Static Random Access Memory). RAM503 provides a working area that is expanded when various programs installed on HDD504 are executed by CPU501.

[0030] HDD504 is an example of a non-volatile storage device that stores programs and data. The programs and data stored in HDD504 include the operating system (OS), which is the basic software that controls the entire computer 500, and applications that provide various functions on the OS. Note that computer 500 may use a storage device that uses flash memory as its storage medium (e.g., SSD: Solid State Drive) instead of HDD504.

[0031] The input device 505 includes a touch panel used by the user to input various signals, operation keys and buttons, a keyboard and mouse, and a microphone for inputting sound data such as voice.

[0032] The display device 506 consists of a display such as a liquid crystal or organic EL (Electro-Luminescence) that displays a screen, and a speaker that outputs sound data such as audio.

[0033] Communication I / F 507 is an interface that connects to a communication network and allows computer 500 to perform data communication.

[0034] External I / F 508 is an interface for external devices. Examples of external devices include the drive device 510.

[0035] The drive device 510 is a device for setting the recording medium 511. The recording medium 511 here includes media that record information optically, electrically, or magnetically, such as CD-ROMs, flexible disks, and magneto-optical disks. The recording medium 511 may also include semiconductor memory that records information electrically, such as ROMs and flash memory. This allows the computer 500 to read and / or write to the recording medium 511 via the external I / F 508.

[0036] The various programs to be installed on the HDD 504 are installed, for example, when the distributed recording medium 511 is set in a drive device 510 connected to an external I / F 508, and the various programs recorded on the recording medium 511 are read by the drive device 510. Alternatively, the various programs to be installed on the HDD 504 may be installed by downloading them via the communication I / F 507 from a communication network or another network different from the communication network.

[0037] <Functional Configuration> The functional configuration of the prediction system in this embodiment will be described with reference to Figure 3. Figure 3 is a block diagram showing an example of the functional configuration of the prediction system.

[0038] ≪Prediction device≫ As shown in Figure 3, the prediction device 10 includes a training data storage unit 101, a trained model 102, an acquisition unit 103, a prediction unit 104, and an output unit 105.

[0039] The acquisition unit 103, prediction unit 104, and output unit 105 are realized by a process in which the program, which is loaded from the HDD 504 shown in Figure 2 onto the RAM 503, is executed by the CPU 501.

[0040] The training data storage unit 101 is implemented by the HDD 504 shown in Figure 2.

[0041] The training data storage unit 101 has training data stored in advance. The training data records the reaction system, the product system, the intermediate structure of the reaction molecules produced in the process of generating product molecules from reaction molecules in a multimolecular reaction, and predetermined physical properties of at least one of the reaction system and the product system.

[0042] The trained model 102 is a trained model that has been trained using a dataset of training data stored in the training data storage unit 101.

[0043] The acquisition unit 103 acquires the trained model 102 that has been trained using the dataset.

[0044] The acquisition unit 103 acquires electronic data by receiving electronic data from the terminal device 20. The acquisition unit 103 may also acquire electronic data by receiving electronic data input to the input device 505. The electronic data is electronic data that shows either the reaction system, the product system, or an intermediate structure of the reaction molecules in a multimolecule reaction.

[0045] The prediction unit 104 predicts the reaction pathway in the received electronic data of the multimolecular reaction based on the acquired trained model 102.

[0046] The output unit 105 transmits the prediction results to the terminal device 20. The prediction results include the reaction pathway in the multimolecular reaction predicted by the prediction unit 104. The output unit 105 may also display the prediction results on the display device 506.

[0047] <Terminal Devices> As shown in Figure 3, the terminal device 20 includes an input unit 201 and a display unit 202.

[0048] The input unit 201 and the display unit 202 are realized by a process in which a program loaded from the HDD 504 shown in Figure 2 onto the RAM 503 is executed by the CPU 501.

[0049] The input unit 201 accepts electronic data input in response to user operations on the input screen. The input unit 201 transmits the received electronic data to the prediction device 10.

[0050] The display unit 202 outputs a screen that serves as the user interface for the prediction device 10 to the display device 506. The screen output by the display unit 202 includes an input screen and a results screen. The input screen is for inputting electronic data. The results screen is for displaying the prediction results received from the prediction device 10.

[0051] <Processing Procedure> The prediction method performed by the prediction system 1000 in the first embodiment will be described with reference to Figure 4. Figure 4 is a flowchart showing an example of the prediction method.

[0052] In step S101, the acquisition unit 103 of the prediction device 10 acquires the trained model 102 that has been trained using the dataset.

[0053] In step S102, the display unit 202 of the terminal device 20 outputs an input screen to the display device 506 in response to user operation. An operation to display the input screen is, for example, the operation to start a prediction program that is pre-installed on the terminal device 20.

[0054] In step S103, the acquisition unit 103 of the prediction device 10 receives electronic data from the terminal device 20. The electronic data is an electronic data indicating the reaction system, the product system, the intermediate structure of the reaction molecules produced in the process of generating product molecules from reaction molecules through a multimolecular reaction, and any predetermined physical properties of at least one of the reaction system and the product system.

[0055] In step S104, the prediction unit 104 of the prediction device 10 predicts predetermined physical properties of the received electronic data of the multimolecular reaction using the acquired trained model 102.

[0056] In step S105, the output unit 105 of the prediction device 10 receives the predetermined physical properties predicted from the prediction unit 104. Next, the output unit 105 transmits the prediction results to the terminal device 20.

[0057] <Method for generating training data> This section describes a method for generating training data using the prediction system 1000 in this embodiment.

[0058] ≪First Embodiment≫ Figure 5 is a flowchart showing an example of a method for generating training data according to the first embodiment.

[0059] In step S201, the initial structure of the transition state in a reaction system containing two or more reaction molecules is determined. It is preferable to confirm that the initial structure of the transition state exhibits appropriate imaginary vibrations.

[0060] In step S202, the initial structure prepared in step S201 is structurally optimized toward the transition state. The transition state of the reaction molecule can be optimized using a pre-trained model. The pre-trained model can be a pre-constructed neural network potential, for example.

[0061] In step S203, an IRC (Intrinsic Reaction Coordinate) calculation is performed to obtain the intermediate structure of the reaction molecule.

[0062] In step S204, a first-principles calculation is performed to obtain the energy as a predetermined physical property of the acquired intermediate structure. This obtains a dataset containing the reaction system, the product system, the intermediate structure of the reaction molecule produced in the process of generating product molecules from reaction molecules in a multimolecular reaction in which a product system containing two or more product molecules is produced from a reaction system containing two or more reaction molecules, and predetermined physical properties of at least one of the reaction system and product system. Note that if first-principles calculations are used in steps S202 and S203, the intermediate structure and predetermined physical properties obtained in each step can be used, and the first-principles calculation in step S204 can be omitted.

[0063] ≪Second Embodiment≫ Figure 6 is a flowchart showing an example of a method for generating training data according to the second embodiment.

[0064] In step S301, the reaction system and product system are determined in a reaction system containing two or more reaction molecules. Next, different molecules in the reaction system and product system are placed in the same space. At this time, a molecular arrangement is preferred in which the reaction sites of each atom face each other and form a locally stable structure. Figure 7 is a schematic diagram showing an example of placing different molecules in reaction system 1001 and product system 1002 in the same space.

[0065] In step S302, the correspondence between each atom in the reaction molecule of the reaction system and each atom in the product molecule of the product system is described. Figure 8 is a schematic diagram showing an example of the correspondence between each atom in reaction system 1001 and product system 1002. By assigning an ID to each atom in reaction system 1001 and product system 1002 and associating them, an intermediate structure is obtained in which the relationships between each atom in the reaction mechanism are clearly shown.

[0066] In step S303, based on the correspondence between each atom, the reaction pathway from the reaction system to the product system is searched using methods such as NEB (Nudged Elastic Band), double-ended GSM (growing string method), AFIR (Artificial Force Induced Reaction), and STQN (Synchronous Transit-Guided Quasi-Newton). This allows for the acquisition of intermediate structures in multimolecule reactions. Furthermore, pre-constructed neural network potentials can be used to search for reaction pathways.

[0067] In step S304, a first-principles calculation is performed to obtain the energy as a predetermined physical property in the acquired reaction pathway. This obtains a dataset containing the reaction system, the products, the intermediate structure of the reaction molecules produced during the process of generating products from reaction molecules in a multimolecular reaction in which a product system containing two or more product molecules is produced from a reaction system containing two or more reaction molecules, and predetermined physical properties of at least one of the reaction system and the products. Note that if a first-principles calculation is used as the calculation in step S303, the intermediate structure and predetermined physical properties obtained in step S303 can be used, and the first-principles calculation in step S304 can be omitted.

[0068] ≪Third Embodiment≫ Figure 9 is a flowchart showing an example of a method for generating training data according to the third embodiment.

[0069] In step S401, the reaction system is determined for a reaction system containing two or more reaction molecules. Next, different molecules in the reaction system are placed in the same space. At this time, it is preferable that the reaction sites of each atom face each other and that the arrangement is a locally stable structure.

[0070] In step S402, the reaction pathway from the reaction system to the product system is searched using the trained model. This allows for the acquisition of intermediate structures in multimolecule reactions. For the search of reaction pathways, methods such as single-ended GSM, AFIR, ADDF (anharmonic downward distortion following), and meta-dynamics can be used individually or in combination.

[0071] In step S403, first-principles calculations are performed to obtain the energy as a predetermined physical property in the acquired reaction pathway. This obtains a dataset containing the reaction system, the products, the intermediate structure of the reaction molecules produced during the process of generating products from reaction molecules by the multimolecular reaction, and predetermined physical properties of at least one of the reaction system and the products, for a multimolecular reaction in which a product system containing two or more product molecules is produced from a reaction system containing two or more product molecules.

[0072] <Effects of the Embodiment> In this embodiment, the prediction device 10 predicts the physical properties of a multimolecular reaction in which a product system containing two or more product molecules is generated from a reaction system containing two or more reaction molecules, using a trained model that has been trained using a dataset that includes the reaction system, the product system, the intermediate structure of the reaction molecules generated in the process of generating the product molecules from the reaction molecules by the multimolecular reaction, and predetermined physical properties of at least one of the reaction system and the product system. According to this embodiment, predetermined physical properties in the reaction pathway of a multimolecular reaction can be predicted. In this embodiment, by constructing a trained model that has been trained using a dataset of multimolecular reactions in which a product system containing two or more product molecules is generated from a reaction system containing two or more reaction molecules, it is possible to predict predetermined physical properties in the reaction pathway of a multimolecular reaction, which could not be achieved by conventional methods.

[0073] The intermediate structure in this embodiment may be obtained by optimizing the structure of the transition state of the reaction molecules in a multimolecular reaction and exploring the reaction pathway from the transition state structure to the reaction system or the product system. According to this embodiment, the reaction pathway from the initial structure of the transition state to the reaction system or the product system can be explored.

[0074] The transition states in this embodiment may be optimized using a trained model.

[0075] The intermediate structure in this embodiment may be obtained by determining the reaction system and the product system, describing the correspondence between each atom in the reaction molecule of the reaction system and each atom in the product molecule of the product system, and searching for a reaction pathway from the reaction system to the product system based on the correspondence. According to this embodiment, it is possible to search for a reaction pathway from the reaction system and the product system to the reaction system or the product system in a multimolecule reaction.

[0076] The reaction pathway in this embodiment may be explored using a trained model.

[0077] The intermediate structure in this embodiment may be obtained by determining the reaction system and searching for the reaction pathway from the reaction system to the product system using a trained model. According to this embodiment, in multimolecule reactions, it is possible to search for the reaction pathway from only the reaction system to the reaction system or the product system.

[0078] The physical properties in this embodiment may include the energy involved in multimolecular reactions.

[0079] While embodiments of the present disclosure have been described in detail above, the embodiments disclosed herein are illustrative and not restrictive in all respects. The embodiments can be modified and improved in various ways without departing from the scope and spirit of the appended claims. The features described in the above embodiments can be combined in any way that is not inconsistent with other configurations.

[0080] This application claims priority based on Japanese Patent Application No. 2024-124450, filed on 31 July 2024, which is incorporated herein by reference to the entire contents of the said Japanese Patent Application. [Explanation of symbols]

[0081] 10 Prediction device 20 Terminal devices 101 Training Data Storage Unit 102 Pre-trained models 103 Acquisition Department 104 Prediction Section 105 Output section 201 Input section 202 Display section 1000 prediction systems

Claims

1. In a multimolecular reaction in which a product system containing two or more product molecules is produced from a reaction system containing two or more reaction molecules, an acquisition unit acquires a trained model learned using a dataset that includes the reaction system, the product system, the intermediate structure of the reaction molecules produced in the process of producing the product molecules from the reaction molecules by the multimolecular reaction, and predetermined physical properties of at least one of the reaction system and the product system. A prediction unit that predicts the physical properties using the aforementioned trained model, A prediction device equipped with the following features.

2. The aforementioned intermediate structure is obtained by optimizing the structure of the transition state of the reaction molecules in the multimolecular reaction and exploring the reaction pathway from the structure of the transition state to the reaction system or the product system. The prediction device according to claim 1.

3. The transition state is optimized using a trained model. The prediction device according to claim 2.

4. The aforementioned intermediate structure is obtained by determining the reaction system and the product system, describing the correspondence between each atom in the reaction molecule of the reaction system and each atom in the product molecule of the product system, and exploring the reaction pathway from the reaction system to the product system based on the aforementioned correspondence. The prediction device according to claim 1.

5. The aforementioned reaction pathway is explored using a trained model. The prediction device according to claim 4.

6. The aforementioned intermediate structure is obtained by determining the reaction system and using a trained model to search for the reaction pathway from the reaction system to the product system. The prediction device according to claim 1.

7. The aforementioned physical properties include the energy in the multimolecular reaction, A prediction device according to any one of claims 1 to 6.

8. Computers A procedure for obtaining a trained model that has been trained using a dataset including a reaction system containing two or more reaction molecules from a product system containing two or more product molecules, the reaction system, the product system, the intermediate structure of the reaction molecules produced in the process of producing the product molecules from the reaction molecules by the multimolecular reaction, and predetermined physical properties of at least one of the reaction system and the product system, in a multimolecular reaction in which a product system containing two or more product molecules is produced from a reaction system containing two or more product molecules, A procedure for predicting the physical properties using the aforementioned trained model, A prediction method that performs this task.

9. On the computer, A procedure for obtaining a trained model in a multimolecular reaction in which a product system containing two or more product molecules is produced from a reaction system containing two or more reacting molecules, the reaction system, the product system, the intermediate structure of the reacting molecules produced in the process of producing the product molecules from the reacting molecules by the multimolecular reaction, and a dataset that includes predetermined physical properties of at least one of the reaction system and the product system, A procedure for predicting the physical properties using the aforementioned trained model, A program to execute.