Design assistance device, design assistance method, program, and design assistance system

Abstract

This design assistance device assists in designing molecules satisfying desired physical properties, the design assistance device comprising: an input reception unit that receives an input of information about desired physical properties; a search unit that uses a database, which stores information about molecules, to search for information about the molecules satisfying the desired physical properties; a candidate molecule generation unit that generates, from base molecules, information about a plurality of candidate molecules when there is no information about the molecules satisfying the desired physical properties in the database; a prediction unit that predicts information about the physical properties from the information about the candidate molecules; and a presentation unit that selects and presents, on the basis of the information about the predicted physical properties, candidate molecules satisfying the desired physical properties.

Description

Design support device, design support method, program, and design support system

[0001] The present disclosure relates to a design support device, a design support method, a program, and a design support system.

[0002] For example, a search for a molecule that satisfies desired physical properties can be performed by searching through a large number of molecules registered in a database, or by predicting the physical properties of generated candidate molecules. Conventionally, a molecular design support system has been known that inputs the molecular structural formula of a molecule to be designed and predicts the characteristic values ​​of the molecule of the input molecular structural formula (see, for example, Patent Document 1).

[0003] Japanese Patent Application Laid-Open No. 2021-117798

[0004] However, conventional searches for molecules that satisfy desired physical properties have been performed by operators using tools such as those for searching databases or those for predicting the physical properties of molecules from molecular structural formulas, which has required a large number of steps for operators, and has sometimes made it difficult to efficiently support the design of molecules that satisfy desired physical properties. Note that Patent Document 1 does not describe such content.

[0005] An object of the present disclosure is to provide a design support device, a design support method, a program, and a design support system that efficiently support the design of molecules that satisfy desired physical properties.

[0006] The present disclosure has the following configuration.

[0007] [1] A design support device that supports the design of molecules that satisfy desired physical properties, comprising: an input receiving unit that receives input of information on the desired physical properties; a search unit that searches for information on molecules that satisfy the desired physical properties using a database that stores information on molecules; a candidate molecule generation unit that generates information on a plurality of candidate molecules from a base molecule if the database does not contain information on molecules that satisfy the desired physical properties; a prediction unit that predicts information on the physical properties of the information on the candidate molecules; and a presentation unit that selects and presents the candidate molecules that satisfy the desired physical properties based on the predicted information on the physical properties.

[0008] [2] The design support device according to [1], wherein, if the database does not contain information on a molecule that satisfies the desired physical properties, the candidate molecule generation unit selects information on the molecule that approximates the desired physical properties as the base molecule, and adjusts the selected base molecule to generate information on the plurality of candidate molecules.

[0009] [3] The design support device according to [1] or [2], wherein the candidate molecule generation unit generates information on the plurality of candidate molecules by adjusting the structure of the selected base molecule.

[0010] [4] The computer-aided design device according to any one of [1] to [3], wherein the presenting unit further presents a degree of difficulty in synthesizing the candidate molecule that satisfies the desired physical property.

[0011] [5] The computer-aided design device according to any one of [1] to [4], further comprising: a retrosynthetic analysis unit that executes a retrosynthetic analysis of the candidate molecule that satisfies the desired physical properties; and the presentation unit that presents a synthetic route of the candidate molecule that has been subjected to the retrosynthetic analysis.

[0012] [6] The design support device according to any one of [1] to [5], wherein the information on the physical properties includes a peak position of an absorption spectrum, a half width of an absorption spectrum, a peak position of an emission spectrum, and a half width of an emission spectrum.

[0013] [7] The computer-aided design system according to [6], wherein the information on the physical properties further includes at least one of quantum yield, fluorescence lifetime, and molar extinction coefficient.

[0014] [8] A design support method in which a computer supports the design of a molecule that satisfies desired physical properties, comprising: an input receiving step of receiving input of information on the desired physical properties; a search step of searching for information on a molecule that satisfies the desired physical properties using a database that stores information on molecules; a candidate molecule generation step of generating information on a plurality of candidate molecules from a base molecule if the database does not contain information on a molecule that satisfies the desired physical properties; a prediction step of predicting information on the physical properties of the information on the candidate molecules; and a presentation step of selecting and presenting the candidate molecules that satisfy the desired physical properties based on the predicted information on the physical properties.

[0015] [9] A program for causing a computer that assists in the design of molecules that satisfy desired physical properties to execute the following steps: an input receiving procedure for receiving input of information on the desired physical properties; a search procedure for searching for information on molecules that satisfy the desired physical properties using a database that stores molecular information; a candidate molecule generation procedure for generating information on multiple candidate molecules from a base molecule if the database does not contain information on molecules that satisfy the desired physical properties; a prediction procedure for predicting information on the physical properties of the information on the candidate molecules; and a presentation procedure for selecting and presenting the candidate molecules that satisfy the desired physical properties based on the predicted information on the physical properties.

[0016]

[10] A design support system in which a plurality of computers support the design of molecules that satisfy desired physical properties, comprising: an input receiving unit that receives input of information on the desired physical properties; a search unit that searches for information on molecules that satisfy the desired physical properties using a database that stores information on molecules; a candidate molecule generation unit that generates information on a plurality of candidate molecules from a base molecule if the database does not contain information on molecules that satisfy the desired physical properties; a prediction unit that predicts information on the physical properties of the information on the candidate molecules; and a presentation unit that selects and presents the candidate molecules that satisfy the desired physical properties based on the predicted information on the physical properties.

[0017] According to the present disclosure, it is possible to provide a design support device, a design support method, a program, and a design support system that efficiently support the design of molecules that satisfy desired physical properties.

[0018] FIG. 1 is a configuration diagram of an example of a design support system according to the present embodiment. FIG. 1 is a hardware configuration diagram of an example of a computer according to the present embodiment. FIG. 2 is a functional configuration diagram of an example of a design support system according to the present embodiment. FIG. 3 is a flowchart illustrating an example of processing by the design support system according to the present embodiment. FIG. 4 is an image diagram of an example of a screen that accepts input of physical property information in text format. FIG. 5 is an image diagram of an example of a screen that accepts input of physical property information by handwriting. FIG. 6 is a diagram explaining an example of a database search and selection of a base molecule in step S12. FIG. 7 is a diagram explaining an example of processing for generating a plurality of candidate molecules from a base molecule. FIG. 8 is an explanatory diagram of an example of a molecule presented to an operator. FIG. 9 is an explanatory diagram of an example of the synthetic difficulty of a candidate molecule. FIG. 10 is an explanatory diagram of an example of a synthetic route determined by retrosynthetic analysis of a candidate molecule. FIG. 11 is a screen image of an example of a user terminal on which information on a candidate molecule that satisfies desired physical properties is displayed. FIG. 12 is a screen image of an example of a user terminal on which information on a candidate molecule that satisfies desired physical properties is displayed.

[0019] Next, an embodiment of the present invention will be described in detail, but the present invention is not limited to the following embodiment.

[0020] [First Embodiment] <System Configuration> Fig. 1 is a configuration diagram of an example of a design support system according to this embodiment. The design support system 1 in Fig. 1 includes a design support device 10 and a user terminal 12. The design support device 10 and the user terminal 12 are connected to each other so as to be able to communicate data with each other via a communication network 18 such as a local area network (LAN) or the Internet.

[0021] The user terminal 12 is an information processing terminal operated by an operator, such as a PC, tablet terminal, or smartphone. The user terminal 12 displays a screen for accepting information input from the operator on a display device and accepts the information input from the operator. The user terminal 12 also transmits the information accepted from the operator to the design support device 10, causing the design support device 10 to execute a process for supporting the design of a molecule that satisfies desired physical properties. For example, the user terminal 12 transmits information on the physical properties of a phosphor accepted from the operator (such as the peak position of the absorption spectrum, the half-width of the absorption spectrum, the peak position of the emission spectrum, and the half-width of the emission spectrum) to the design support device 10, causing the design support device 10 to execute a process for supporting the design of a molecule that satisfies the physical properties of the phosphor.

[0022] The user terminal 12 receives information on the execution results of the processing of the design support device 10, and displays it on a display device for the operator to check. For example, the user terminal 12 receives information on molecules that satisfy desired physical properties input by the operator, and displays it on a display device for the operator to check.

[0023] The design support device 10 is an information processing device such as a PC that supports the design of a molecule that satisfies desired physical properties, as described below. The design support device 10 accepts input of information on the desired physical properties from an operator and searches a database for information on a molecule that satisfies the desired physical properties. If the database does not contain information on a molecule that satisfies the desired physical properties, the design support device 10 predicts information on the physical properties of multiple candidate molecules generated from a base molecule, and performs a process of selecting and presenting candidate molecules that satisfy the desired physical properties to the operator based on the predicted information on the physical properties, thereby supporting the design of a molecule that satisfies the desired physical properties.

[0024] The design support device 10 uses a database that stores molecular information. The design support device 10 may use a database stored in the design support device 10 itself, or may use a database stored in a database server or the like connected via a communication network 18.

[0025] The design support device 10 also uses a mathematical model such as a machine learning model (trained machine learning model) that has learned the correspondence between molecular information and molecular properties by machine learning. The machine learning method used may be a learning method such as linear, generalized linear, partial least squares, kernel ridge, Gaussian process, k-nearest neighbor, decision tree, random forest, Adaboost, bagging, gradient boosting, support vector machine, or neural network.

[0026] When predicting information about the physical properties of a candidate molecule using a trained machine learning model, molecular information such as structural features of the candidate molecule is input into the trained machine learning model, and information about the physical properties of the candidate molecule is output. The structural features of the candidate molecule can be expressed, for example, using the Simplified Molecular Input Line Entry System (hereinafter referred to as SMILES) notation. The physical properties of the candidate molecule can be predicted by inputting the structural features of the candidate molecule expressed in SMILES notation into the trained machine learning model.

[0027] The design support device 10 receives information input by an operator to the user terminal 12 and executes a process to support the design of a molecule that satisfies desired physical properties. The design support device 10 transmits processing result information to the user terminal 12 and causes the user terminal 12 to display the processing result information.

[0028] The design support system 1 in Fig. 1 may be realized by a design support device 10 having a web server function and a user terminal 12 that executes a web application using a web browser function. The design support system 1 in Fig. 1 may be realized by an application installed in the user terminal 12 performing processing in cooperation with a program installed in the design support device 10.

[0029] The design support system 1 in Fig. 1 is merely an example, and it goes without saying that there are various system configuration examples depending on the application and purpose. For example, the design support device 10 may be realized by multiple computers, or may be realized as a cloud computing service. Furthermore, the design support system 1 in Fig. 1 may be realized by a stand-alone computer.

[0030] <Hardware Configuration> The design support device 10 and the user terminal 12 in FIG. 1 are realized by, for example, a computer 500 having the hardware configuration shown in FIG.

[0031] Fig. 2 is a diagram showing an example of the hardware configuration of a computer according to this embodiment. The computer 500 in Fig. 2 includes an input device 501, a display device 502, an external I / F 503, a RAM 504, a ROM 505, a CPU 506, a communication I / F 507, and an HDD 508, all of which are interconnected by a bus B. The input device 501 and the display device 502 may be connected to each other for use.

[0032] The input device 501 is a touch panel, operation keys, buttons, keyboard, mouse, etc. that are used by the operator to input various signals. The display device 502 is composed of a display such as a liquid crystal or organic EL display for displaying a screen, a speaker for outputting sound data such as voice and sound, etc. The communication I / F 507 is an interface for the computer 500 to perform data communication.

[0033] The HDD 508 is an example of a non-volatile storage device that stores programs and data. The stored programs and data include an OS, which is basic software that controls the entire computer 500, and applications that provide various functions on the OS. Note that the computer 500 may use a drive device that uses flash memory as a storage medium (e.g., a solid-state drive (SSD)) instead of the HDD 508.

[0034] The external I / F 503 is an interface with an external device. The external device may be a recording medium 503a. This allows the computer 500 to read and / or write data from and to the recording medium 503a via the external I / F 503. The recording medium 503a may be a flexible disk, a CD, a DVD, an SD memory card, a USB memory, or the like.

[0035] The ROM 505 is an example of a non-volatile semiconductor memory (storage device) that can retain programs and data even when the power is turned off. The ROM 505 stores programs and data such as the BIOS, OS settings, and network settings that are executed when the computer 500 starts up. The RAM 504 is an example of a volatile semiconductor memory (storage device) that temporarily retains programs and data.

[0036] The CPU 506 is a computing device that reads programs and data from storage devices such as the ROM 505 and HDD 508 onto the RAM 504 and executes processing to realize overall control and functions of the computer 500. By executing programs, the computer 500 according to this embodiment can realize various functions of the design support device 10 and the user terminal 12, which will be described later.

[0037] <Functional Configuration> The functional configuration of the design support system 1 according to this embodiment will be described. Fig. 3 is a functional configuration diagram of an example of the design support system according to this embodiment. Note that in the configuration diagram of Fig. 3, portions that are not necessary for the description of this embodiment are omitted as appropriate.

[0038] 3 includes a request receiving unit 20, a response transmitting unit 22, an input accepting unit 24, a search unit 26, a candidate molecule generating unit 28, a prediction unit 30, a control unit 32, a synthesis difficulty calculating unit 34, a retrosynthetic analysis unit 36, a presentation unit 38, a database storage unit 50, and a machine learning model storage unit 52. The user terminal 12 includes an information display unit 60, an operation accepting unit 62, a request transmitting unit 64, and a response receiving unit 66.

[0039] The information display unit 60 displays a screen for accepting information input from a worker and information on the execution results of processing by the design support device 10 on the display device 502. The operation accepting unit 62 accepts operations by the worker, such as input of information. The request sending unit 64 sends a processing request corresponding to the information input from the worker to the design support device 10. In addition, the response receiving unit 66 receives a response to the processing request sent by the request sending unit 64 from the design support device 10.

[0040] The request receiving unit 20 receives a processing request from the user terminal 12. The response sending unit 22 responds with the execution result of the processing in response to the processing request. The input accepting unit 24 cooperates with the user terminal 12 to accept input of information on the physical properties of the molecule desired by the operator.

[0041] The search unit 26 searches for information on molecules that satisfy the physical properties desired by the operator, for example, by using a database of molecular information stored in the database storage unit 50. The search unit 26 may also use a database that is available via the communication network 18. If information on molecules that satisfy the desired physical properties is found in the database, the design support system 10 ends the search for molecules that satisfy the desired physical properties.

[0042] If the database does not contain information on a molecule that satisfies the desired physical properties, the design support system 10 designs a molecule that satisfies the desired physical properties as follows: The candidate molecule generation unit 28 generates information on multiple candidate molecules from a selected base molecule as described below. The candidate molecule generation unit 28 may also generate information on multiple candidate molecules by adjusting the structure of the selected base molecule.

[0043] The prediction unit 30 predicts information about the physical properties of a plurality of candidate molecules, for example, using a trained machine learning model stored in the machine learning model storage unit 52. Note that the prediction unit 30 may use a trained machine learning model (AI model) such as chemprop when predicting molecular properties. The prediction unit 30 may predict information about the physical properties of a plurality of candidate molecules generated by the candidate molecule generation unit 28, using functions available via the communication network 18.

[0044] The synthesis difficulty calculation unit 34 calculates the synthesis difficulty of the plurality of candidate molecules generated by the candidate molecule generation unit 28. The synthesis difficulty is an index for evaluating the ease of molecule synthesis. The synthesis difficulty may be calculated based on, for example, the structural complexity of the molecule.

[0045] The retrosynthetic analysis unit 36 ​​performs retrosynthetic analysis of the multiple candidate molecules generated by the candidate molecule generation unit 28. Retrosynthetic analysis is a method for determining an efficient synthetic route for obtaining a target molecule. Retrosynthetic analysis is performed by rationally dividing the target molecule into precursors with simple structures. Note that the retrosynthetic analysis unit 36 ​​may use a trained machine learning model (AI model) such as aizynthfinder, which has the function of recursively decomposing molecules into purchasable precursors.

[0046] The presentation unit 38 selects a candidate molecule that satisfies the physical properties desired by the operator based on the information on the physical properties of the candidate molecule predicted by the prediction unit 30, and presents the selected candidate molecule to the operator by displaying it on the user terminal 12. The presentation unit 38 may present the synthetic difficulty of the selected candidate molecule to the operator by displaying it on the user terminal 12. The presentation unit 38 may also present the synthetic route of the selected candidate molecule to the operator by displaying it on the user terminal 12.

[0047] The control unit 32 controls the request receiving unit 20, the response sending unit 22, the input accepting unit 24, the search unit 26, the candidate molecule generating unit 28, the prediction unit 30, the control unit 32, the synthesis difficulty calculating unit 34, the retrosynthetic analysis unit 36, and the presentation unit 38 shown in FIG. 3.

[0048] 3 is an example. The design support system 1 according to this embodiment can be realized in various configurations. For example, the database storage unit 50 and the machine learning model storage unit 52 may be included in a storage device, a computer, cloud storage, or the like that can communicate data with the design support device 10 via the communication network 18.

[0049] <Processing> The design support system 1 according to this embodiment supports the design of a molecule that satisfies the physical properties desired by an operator, for example, by the procedure shown in Fig. 4. Fig. 4 is a flowchart showing an example of the processing of the design support system according to this embodiment. An example of supporting the design of a phosphor will be described below. An example will be described below in which the physical properties desired by the operator are the peak position of the absorption spectrum, the half-width of the absorption spectrum, the peak position of the emission spectrum, and the half-width of the emission spectrum. The physical properties desired by the operator may include at least one of the fluorescence lifetime, quantum yield, and molar extinction coefficient.

[0050] In step S10, the input accepting unit 24 of the design support device 10 causes the user terminal 12 to display, for example, a screen 1000 or 1100 shown in Fig. 5 or Fig. 6. Fig. 5 is an image diagram of an example of a screen that accepts input of physical property information in text format. Fig. 6 is an image diagram of an example of a screen that accepts input of physical property information in handwritten form.

[0051] The screen 1000 in FIG. 5 has fields for accepting input of desired physical properties, such as the peak position of the absorption spectrum, the half-width of the absorption spectrum, the peak position of the emission spectrum, and the half-width of the emission spectrum, in text format.

[0052] The screen 1100 of Fig. 6 has a field for manually inputting desired physical properties, such as the peak position of the absorption spectrum, the half-width of the absorption spectrum, and the peak position and half-width of the emission spectrum. The screen 1100 of Fig. 6 also has a field for selecting atoms to be excluded as an example of constraints on the molecule to be designed. The input accepting unit 24 accepts input of information on desired physical properties by the operator from the screen 1000 of Fig. 5 or the screen 1100 of Fig. 6. The input accepting unit 24 may draw and display the absorption spectrum and the emission spectrum from the input peak position of the absorption spectrum, the half-width of the absorption spectrum, the peak position of the emission spectrum, and the half-width of the emission spectrum.

[0053] In step S12, the search unit 26 searches a database that stores information about phosphors for information about molecules that satisfy the desired physical properties input in step S10. Note that the search target may be specified to be only the peak positions of the absorption spectrum. The search unit 26 may perform a search that places weight on the peak positions of the absorption spectrum.

[0054] When a search weighted on the peak position of the absorption spectrum is performed, a database storing information on phosphors is searched to find information on a phosphor that satisfies the desired peak position of the absorption spectrum. If information on a phosphor that satisfies the desired peak position of the absorption spectrum is found in the database, the design support device 10 performs processing in step S22. In step S22, the presentation unit 38 presents the information on a phosphor that satisfies the desired peak position of the absorption spectrum, found from the database, to the operator as information on a phosphor that satisfies the desired physical properties.

[0055] On the other hand, if the database does not contain information about a phosphor that satisfies the desired peak position of the absorption spectrum, the design support device 10 selects a base molecule, for example, as shown in FIG. 7, and proceeds to the process of step S16.

[0056] FIG. 7 is a diagram illustrating an example of the database search and base molecule selection in step S12. In FIG. 7, the peak position of the desired absorption spectrum is described as the target absorption spectrum. The vertical axis of the absorption histogram in FIG. 7 indicates the number of phosphors for each absorption spectrum. The horizontal axis of the absorption histogram in FIG. 7 indicates the peak wavelength of the absorption spectrum of the phosphor. The absorption histogram in FIG. 7 shows an example in which there is no information on a phosphor that satisfies the target absorption spectrum: 771.8 [nm].

[0057] Even if the target absorption spectrum (771.8 nm) is not satisfied, it is highly likely that a phosphor that satisfies the target absorption spectrum can be obtained by adjusting information on a phosphor that is close to the target absorption spectrum. The adjustment can be, for example, a change in molecular structure. FIG. 7 shows an example in which information on a phosphor with an absorption spectrum (772.7 nm) that is close to the target absorption spectrum (771.8 nm) is selected as the base molecule. Multiple base molecules may be selected.

[0058] In step S16, the candidate molecule generation unit 28 generates information on a plurality of candidate molecules from the base molecule, for example, as shown in Fig. 8. Fig. 8 is a diagram illustrating an example of a process for generating a plurality of candidate molecules from a base molecule. The candidate molecule generation unit 28 searches for a plurality of candidate molecules generated from one or more base molecules and one or more solvents that are frequently used in a database that stores information on fluorophores.

[0059] In step S18, the prediction unit 30 predicts the peak position of the absorption spectrum, the half-width of the absorption spectrum, the peak position of the emission spectrum, and the half-width of the emission spectrum for each combination with the solvent of the plurality of candidate molecules.

[0060] In step S20, the presentation unit 38 selects a candidate molecule that satisfies the peak position of the absorption spectrum, the half-width of the absorption spectrum, the peak position of the emission spectrum, and the half-width of the emission spectrum desired by the operator, based on the information on the predicted peak position of the absorption spectrum, the half-width of the absorption spectrum, the peak position of the emission spectrum, and the half-width of the emission spectrum of the candidate molecule, and presents the selected candidate molecule to the operator by displaying it on the user terminal 12.

[0061] 9 is an explanatory diagram of an example of a molecule presented to an operator. As shown in Fig. 9, the design support device 10 according to this embodiment selects, as a base molecule, information on a phosphor having an absorption spectrum of 772.7 [nm] that is similar to the target absorption spectrum of 771.8 [nm], and then selects, from candidate molecules similar to the base molecule, a candidate molecule that satisfies the peak position of the absorption spectrum, the half-width of the absorption spectrum, the peak position of the emission spectrum, and the half-width of the emission spectrum desired by the operator. The selected candidate molecule (predicted value of the absorption spectrum: 771.8 [nm]) can be presented to the operator by displaying it on the user terminal 12.

[0062] In step S20, the presentation unit 38 may present to the operator the synthesis difficulties of the multiple candidate molecules calculated by the synthesis difficulty calculation unit 34 by displaying them on the user terminal 12 together with the selected candidate molecule. Figure 10 is an explanatory diagram of an example of the synthesis difficulty of candidate molecules. The vertical axis of Figure 10 represents the number of molecules. The horizontal axis of Figure 10 represents the synthesis difficulty. Figure 10 shows the frequency distribution of the synthesis difficulty of all molecules stored in the database. Figure 10 displays the synthesis difficulty of the candidate molecules in comparison. The synthesis difficulty of the candidate molecules is determined using an existing index that can evaluate the ease of molecule synthesis.

[0063] Furthermore, in step S20, the presentation unit 38 may present to the operator the synthetic route of the candidate molecule that has been subjected to the synthetic synthesis analysis by the synthetic synthesis analysis unit 36, together with the selected candidate molecule, by displaying it on the user terminal 12. Fig. 11 is an explanatory diagram of an example of a synthetic route determined by the synthetic synthesis analysis of the candidate molecule. The synthetic route in Fig. 11 is shown separately for molecules that can be prepared (purchased) as the candidate molecule and molecules that can be obtained by synthesis.

[0064] 12 and 13 are examples of screen images of a user terminal displaying information on candidate molecules that satisfy desired physical properties. Figures 12 and 13 are examples of a single web page, and scrolling the display in Figure 12 leads to the display in Figure 13.

[0065] 12, a column 1200 displays information about candidate molecules that satisfy the peak position of the absorption spectrum, the half-width of the absorption spectrum, the peak position of the emission spectrum, and the half-width of the emission spectrum desired by the operator. Column 1210 displays the absorption spectrum and the emission spectrum of the candidate molecule. Columns 1220a to 1220c in FIG. 13 display the synthetic routes of the candidate molecules.

[0066] In addition to the information in Figures 12 and 13, the screen of the user terminal 12 may also display the synthetic difficulty of the candidate molecule, its molecular structure, the structural characteristics of the candidate molecule expressed in SMILES notation, its fluorescent properties, and a chromaticity diagram.

[0067] <Summary> For example, when an operator searches for a molecule that satisfies desired physical properties, they must manually select candidate molecules from a large number of molecules and then predict whether the selected candidate molecules satisfy the desired physical properties using a machine learning model, etc. In this way, designing a molecule that satisfies the desired physical properties requires selecting candidate molecules from a vast design space, which is inefficient for the operator.

[0068] Therefore, in the design support system 1 according to this embodiment, a database is searched for information on molecules that satisfy the desired physical properties, and if the database contains information on molecules that satisfy the desired physical properties, the search is terminated. If the database does not contain information on molecules that satisfy the desired physical properties, multiple candidate molecules are generated from a base molecule, and information on molecules that satisfy the desired properties from the candidate molecules is presented to the operator. The information presented to the operator may include at least one of the synthetic difficulty and synthetic route of the candidate molecules.

[0069] According to the design support system 1 of this embodiment, the process from searching the database to presenting information on candidate molecules is seamless, and therefore the operator can be efficiently supported in designing molecules that satisfy the desired physical properties.

[0070] For example, the design support system 1 according to this embodiment can reduce the number of steps that an operator must take compared to conventional methods. Furthermore, the design support system 1 according to this embodiment makes it easier for an operator to find a new molecule that satisfies the physical properties desired by the operator. Furthermore, the design support system 1 according to this embodiment can present a synthetic route for a candidate molecule to the operator, enabling efficient synthesis of the candidate molecule.

[0071] [Other Embodiments] The phosphor designed by the design support device 10 according to this embodiment may be produced by supplying information on the synthesis pathway of the candidate molecule and information on the solvent to a manufacturing device that synthesizes a plurality of raw materials to produce a phosphor or the like.

[0072] As described above, the design support system 1 according to this embodiment can provide a design support device, a design support method, a program, and a design support system that efficiently support the design of molecules that satisfy desired physical properties.

[0073] Although the present embodiment has been described above, it will be understood that various modifications in form and details are possible without departing from the spirit and scope of the claims. For example, in the process of the flowchart of FIG. 4 , if information on a phosphor satisfying the desired peak position of the absorption spectrum is not available in the database, information on a candidate molecule is generated. However, even if information on a phosphor satisfying the desired peak position of the absorption spectrum is available in the database, the processes of steps S16 to S20 may be performed. Furthermore, the processes of steps S12, S14, and S22 of FIG. 4 may be omitted. If the processes of steps S12, S14, and S22 of FIG. 4 are omitted, the design support system 1 according to this embodiment can generate information on multiple candidate molecules and present information on candidate molecules satisfying the desired peak position of the absorption spectrum to the operator, regardless of whether information on a phosphor satisfying the desired peak position of the absorption spectrum is available in the database.

[0074] While the present invention has been described above based on examples, the present invention is not limited to the above examples and various modifications are possible within the scope of the claims. This application claims priority from basic application No. 2023-145863 filed with the Japan Patent Office on September 8, 2023, the entire contents of which are incorporated herein by reference.

[0075] REFERENCE SIGNS LIST 1 Design support system 10 Design support device 12 User terminal 18 Communication network 24 Input reception unit 26 Search unit 28 Candidate molecule generation unit 30 Prediction unit 32 Control unit 34 Synthesis difficulty calculation unit 36 ​​Retrosynthetic analysis unit 38 Presentation unit 50 Database storage unit 52 Machine learning model storage unit

Claims

1. A design support device that supports the design of molecules that satisfy desired physical properties, comprising: an input receiving unit that receives input of information on the desired physical properties; a search unit that uses a database that stores molecular information to search for information on molecules that satisfy the desired physical properties; a candidate molecule generation unit that generates information on a plurality of candidate molecules from a base molecule if there is no information on molecules that satisfy the desired physical properties in the database; a prediction unit that predicts information on the physical properties of the information on the candidate molecules; and a presentation unit that selects and presents the candidate molecules that satisfy the desired physical properties based on the predicted information on the physical properties.

2. The design support device according to claim 1, wherein, if there is no information on a molecule satisfying the desired physical properties in the database, the candidate molecule generation unit selects information on the molecule that approximates the desired physical properties as the base molecule, and adjusts the selected base molecule to generate information on the multiple candidate molecules.

3. The design support device according to claim 1 or 2, wherein the candidate molecule generation unit generates information on the plurality of candidate molecules by adjusting the structure of the selected base molecule.

4. The design support device according to any one of claims 1 to 3, wherein the presentation unit further presents a degree of difficulty in synthesis of the candidate molecule that satisfies the desired physical properties.

5. The design support device according to any one of claims 1 to 4, further comprising: a retrosynthetic analysis unit that executes a retrosynthetic analysis of the candidate molecule that satisfies the desired physical properties; and wherein the presentation unit presents a synthetic route of the candidate molecule that has been subjected to the retrosynthetic analysis.

6. The design support device according to any one of claims 1 to 5, wherein the information on the physical properties includes a peak position of the absorption spectrum, a half-width of the absorption spectrum, a peak position of the emission spectrum, and a half-width of the emission spectrum.

7. The design support system according to claim 6, wherein the information on the physical properties further includes at least one of quantum yield, fluorescence lifetime, and molar absorption coefficient.

8. A design support method in which a computer supports the design of a molecule that satisfies desired physical properties, comprising: an input receiving step for receiving input of information on the desired physical properties; a search step for searching for information on a molecule that satisfies the desired physical properties using a database that stores molecular information; a candidate molecule generating step for generating information on a plurality of candidate molecules from a base molecule if there is no information on a molecule that satisfies the desired physical properties in the database; a prediction step for predicting information on the physical properties of the information on the candidate molecules; and a presentation step for selecting and presenting the candidate molecules that satisfy the desired physical properties based on the predicted information on the physical properties.

9. A program for causing a computer that assists in the design of molecules that satisfy desired physical properties to execute the following steps: an input receiving step for receiving input of information on the desired physical properties; a search step for searching for information on molecules that satisfy the desired physical properties using a database that stores molecular information; a candidate molecule generation step for generating information on a plurality of candidate molecules from a base molecule if there is no information on molecules that satisfy the desired physical properties in the database; a prediction step for predicting information on the physical properties of the information on the candidate molecules; and a presentation step for selecting and presenting the candidate molecules that satisfy the desired physical properties based on the predicted information on the physical properties.

10. A design support system in which a plurality of computers support the design of molecules that satisfy desired physical properties, comprising: an input receiving unit that receives input of information on the desired physical properties; a search unit that uses a database that stores molecular information to search for information on molecules that satisfy the desired physical properties; a candidate molecule generation unit that generates information on a plurality of candidate molecules from a base molecule if there is no information on molecules that satisfy the desired physical properties in the database; a prediction unit that predicts information on the physical properties of the information on the candidate molecules; and a presentation unit that selects and presents the candidate molecules that satisfy the desired physical properties based on the predicted information on the physical properties.

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