Patent Application
20230034028
The present disclosure relates to a property display device and a property display method for displaying a property of a compound, and to a non-transitory computer-readable medium storing a program for executing the property display method.
In materials development of the related art, to search for a composition formula or the process conditions of a compound having a desired property, experiments are performed while changing the proportional ratios of the raw materials and the like, and the composition formula or process conditions having a favorable property are specified. To display the differences in the property when factors such as the composition formula or the process conditions of the compound are changed, the methods indicated below has been disclosed, for example.
Japanese Patent No. 6632412 discloses a method for displaying material properties on a ternary plot when the organization of a composition formula is changed. U.S. Pat. No. 7,199,809 discloses a method for displaying properties by arranging, in a matrix form, data illustrated by a pie chart. Japanese Patent No. 4009670 discloses a method in which proportional ratios of a huge number of raw materials are inputted, and proportional ratios having a targeted property are outputted.
Moreover, recently, technologies for predicting the material properties of any composition formula by using a predictor obtained through machine learning are being developed. For example, a method for predicting the thermodynamic stability of perovskite materials by using a neural network is disclosed in Jonathan Schmidt et al., “Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning”, Chemistry of Materials, 29(12), 5090-5103 (2017).
Also, a method for predicting a probability value that a compound exhibits high ionic conductivity is disclosed in Austin D. Sendek et al., “Holistic computational structure screening of more than 12000 candidates for solid lithium-ion conductor materials”, Energy & Environmental Science, 10(1), 306-320 (2017). A method for calculating ion diffusion coefficients is disclosed in Xingfeng He et al., “Statistical variances of diffusional properties from ab initio molecular dynamics simulations”, npj Computational Materials, 4(1), 1-9 (2018).
However, in the technologies of the related art cited above, there are few types of search variables for searching for a composition formula or process conditions of a compound or the display method is a method for displaying localized data, and therefore it is difficult to recognize an overall picture of a property of the compound when the composition of the compound is changed.
One non-limiting and exemplary embodiment provides a property display device, a property display method, and a non-transitory computer-readable medium that make it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
In one general aspect, the techniques disclosed here feature a property display device including: a search content acquirer that acquires search variables that determine the composition of a compound when searching for a property of the compound by changing the composition of the compound and search data indicating the values or ranges that the search variables take; a property value acquirer that acquires property values of the compound corresponding to the search data; a priority setter that sets a priority of the search variables; a display format determiner that determines the display format of the property of the compound by assigning search variables of high priority from among the search variables to the coordinate axes of color maps indicating the property of the compound and assigning search variables of lower priority than the search variables of high priority to the array direction axes of a first array map in which the color maps are arranged; and an image processor that generates at least one first array map as a single image on the basis of the search data, the property values, and the display format.
It should be noted that general or specific embodiments may be implemented as a device, a system, a method, an integrated circuit, a computer program, a non-transitory computer-readable recording medium, or any selective combination thereof. The computer-readable recording medium includes a non-volatile recording medium such as Compact Disc-Read-Only Memory (CD-ROM), for example.
According to the property display device and the like of the present disclosure, it is possible to recognize an overall picture of a property of a compound when the composition of the compound is changed. Additional benefits and advantages according to an aspect of the present disclosure will become apparent from the specification and the drawings. The benefits and/or advantages may be individually obtained by the various embodiments and features of the specification and drawings, which need not all be provided in order to obtain one or more of such benefits and/or advantages.
Additional benefits and advantages of the disclosed embodiments will become apparent from the specification and drawings. The benefits and/or advantages may be individually obtained by the various embodiments and features of the specification and drawings, which need not all be provided in order to obtain one or more of such benefits and/or advantages.
Recently, in fields such as image recognition and natural language processing, significant advances have been made in recognition and identification methods using machine learning and the like, and these methods are also beginning to be applied to the prediction of material properties.
For example, Schmidt et al. disclose a method for predicting the thermodynamic stability of perovskite materials by using a neural network. Perovskite materials are expressed by the composition formula ABX_3, in which different elements are assigned to A, B, and X. According to the method disclosed by Schmidt et al., it is possible to predict the thermodynamic stability of a composition formula in which an unexamined combination of elements is assigned to A, B, and X, or the thermodynamic stability of a composition formula in which two or more elements are assigned to A (or B, or X) such that the sum of the coefficients is 1. According to this method, the number of experiments involving man-hours can be decreased, and materials development can be promoted.
However, although the technology disclosed by Schmidt et al. is capable of outputting a huge number of prediction results, each of the prediction results is presented individually, making it difficult to recognize an overall picture of the prediction results.
Japanese Patent No. 6632412 discloses a method for displaying properties on a ternary plot when the organization of a composition formula is changed. However, the display of the ternary plot disclosed in Japanese Patent No. 6632412 is limited to the presentation of three-element proportional ratios, or in other words the range that is expressed by two search variables. For this reason, when there are many types of search variables for a compound, it is difficult to recognize an overall picture of a property of the compound.
U.S. Pat. No. 7,199,809 discloses a method for displaying properties by arranging, in a matrix form, data illustrated by a pie chart. However, in the technology disclosed in U.S. Pat. No. 7,199,809, in the case of a compound having many types of search variables, such as perovskite materials, for example, it is difficult to recognize an overall picture of a property of the compound.
Japanese Patent No. 4009670 discloses a method in which proportional ratios of a huge number of raw materials are inputted, and proportional ratios having a targeted property are outputted. However, in the technology disclosed in Japanese Patent No. 4009670, since the output result is presented in a localized way, it is difficult to recognize an overall picture of a property of a compound.
In contrast, the property display device and the like of the present disclosure displays a property of a compound by forming a single image containing color maps indicating the property of the compound and an array map in which the color maps are arranged, assigning search variables with a high priority to the coordinate axes of each color map, and assigning search variables with a low priority to the array direction axes of the array map. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Hereinafter, embodiments of the present disclosure will be described with reference to the drawings. The embodiments described hereinafter all illustrate specific examples of the present disclosure. Consequently, features such as numerical values, shapes, materials, structural elements, and the layout positions and connection configurations of the structural elements indicated in the following embodiments are merely examples, and are not intended to limit the present disclosure. Therefore, among the structural elements in the following embodiments, structural elements that are not described in the independent claim indicating the broadest concept of the present disclosure are described as optional structural elements.
Note that each diagram is a schematic diagram, and does not necessarily illustrate a strict representation. Also, in the drawings, structural elements that are substantially the same are denoted with the same signs, and duplicate description of such structural elements will be omitted or simplified.
A property display device and property display system according to Embodiment 1 will be described with reference to
As illustrated in
The property display device 1 is configured by a processor such as a central processing unit (CPU), volatile memory and non-volatile memory, and a program stored in the non-volatile memory, for example. The functional configuration of the property display device 1 is achieved by executing the program.
The search content input unit 10 receives search content for a compound through input operations performed by a user, for example. Search content for a compound refers to the content of each composition of the compound for which a property of the compound is to be displayed when the composition of the compound is changed. Note that the search content may also include the designation of a specific compound from among multiple types of compounds. The search content input unit 10 may be a keyboard, a touch sensor, a touchpad, and/or a mouse, for example.
The present embodiment will be described by taking the example of a case in which the compound to be searched is a solid electrolyte and the composition formula of the compound is indicated by the following formula (1).
Li2−3a−4b(M31−xM3′x)a(M41−yM4′y)1+bO3 Formula (1)
Note that in formula (1), O is a composition not included in the current search content.
The search variables are parameters determining the composition of the compound, and the search data is data indicating the values that the search variables may take or the ranges of the search variables. The search variables are category variables, discrete variables, and continuous variables, for example. The composition of a compound is not limited to the ratio of component elements, or in other words the composition ratio or the like, of the compound. The composition of a compound includes synthesis process conditions for synthesizing the compound, such as a sintering method, sintering time, and sintering temperature, for example. In other words, in formula (1), the composition formula of a compound is indicated as information using category variables, discrete variables, and continuous variables, but information about the compound is not limited to the variables included in the composition formula indicating the compound. The composition of a compound may also include synthesis process conditions for synthesizing the compound, such as parameters expressing a sintering method, sintering time, and sintering temperature, for example.
Category variables are types of elements composing a compound, for example. In formula (1), the combination of M3 and M3′ and the combination of M4 and M4′ correspond to category variables.
Continuous variables are numerical values for determining the composition ratio of a compound. Continuous variables have a large number of search data points compared to discrete variables and category variables, and are suited to cases where it is desirable to carry out in-depth analysis of changes in property values with respect to changes in the search data. Continuous variables are variables for which the search data has a maximum value of 1 and a minimum value of 0, for example. In addition, for continuous variables, the number of search data points may be 5 or more.
In formula (1), x and y each correspond to a continuous variable. For example, the ratios of M3 and M3′ expressed by the continuous variable x have an inverse correlation whereby if one of the ratios is changed, the other ratio also changes. Also, the ratios of M4 and M4′ expressed by the continuous variable y have an inverse correlation whereby if one of the ratios is changed, the other ratio also changes. The continuous variables x and y illustrated in
Discrete variables are numerical values for determining the composition ratio of a compound. In the case of discrete variables, the search data exists discretely, and there is a small number of search data points compared to continuous variables. In formula (1), a and b each correspond to a discrete variable. The search data of the discrete variable a illustrated in
The search content for a compound may include a formula specifying the compound to be searched, the search variables, and the search data corresponding to the search variables.
The user may also use a keyboard to input a formula (formula (1)) specifying the compound to be searched into the property display device 1.
The user may also use a keyboard, touch sensor, touchpad, and/or mouse or the like to input, into the property display device 1, search data corresponding to search variables displayed on a display.
The user may input (Ti, Zr), (Ti, Hf), (Zr, Hf), (Zr, Ti), (Hf, Ti), (Hf, Zr) into the property display device 1 as the search data corresponding to the search variable (M4, M4′), input 0.0, 0.05, 0.1, 0.15, 0.2 into the property display device 1 as the search data corresponding to the search variable a, input 0.0, 0.1, 0.2, 0.3 into the property display device 1 as the search data corresponding to the search variable b, input 0.0, 0.1, 0.2, . . . , 1.0 into the property display device 1 as the search data corresponding to the search variable x, and input 0.0, 0.1, 0.2, . . . , 1.0 into the property display device 1 as the search data corresponding to the search variable y.
The search content acquisition unit 11 may also receive the inputted search content for a compound.
The search content input unit 10 outputs the search content for a compound inputted into the property display system 5 to the search content acquisition unit 11.
The search content acquisition unit 11 acquires the search content outputted from the search content input unit 10. Thereafter, the search content acquisition unit 11 outputs the acquired search content to each of the data editing unit 12 and the priority setting unit 15.
The data editing unit 12 generates all combinations that the search data included in the search content may take. With this step, combined search data is generated.
The data editing unit 12 outputs the combined search data to the property value acquisition unit 14 described later.
The predictor database 13 stores predictors for predicting the composition formulas of multiple types of compounds and property values of the compounds. A predictor is a program based on a prescribed computational algorithm. The predictor database 13 is formed from a non-volatile memory, for example. Note that the predictor database 13 may be in any format insofar as property values related to each search data point can be outputted.
The property values outputted from the predictor database 13 may be the property values calculated using the predictors described by Schmidt et al. and Sendek et al., for example. Schmidt et al. disclose a method for predicting the thermodynamic stability of perovskite materials. Sendek et al. disclose a method for predicting a probability value that a compound exhibits high ionic conductivity.
Additionally, the property values outputted from the predictor database 13 may also be property values calculated according to density functional theory. To perform processing with density functional theory, it is necessary to designate a crystal structure, but for example, if the composition formula is the same, the crystal structure of a known compound may be adopted, whereas if the composition formula is different, a partial site may be replaced with different elements to create a tentative crystal structure which may be used in density functional theory calculations. Alternatively, one crystal structure of a compound may be verified experimentally, and the crystal structure may be adopted to execute density functional theory in a way similar to the above.
Moreover, the property values outputted from the predictor database 13 may also be property values calculated using a technique called ab initio molecular dynamics (AIMD) which is described by He et al., for example. He et al. disclose a method for calculating ion diffusion coefficients. Note that the property values are not limited to predicted values and may also be property values obtained experimentally. Examples of the property values include electrical conductivity values and thermal conductivity values.
The predictor database 13 outputs, to the property value acquisition unit 14, a predictor according to a request by the property value acquisition unit 14, or in other words, a predictor suited to predicting a property of the compound.
The property value acquisition unit 14 acquires the combined search data outputted from the data editing unit 12 and acquires the predictor from the predictor database 13. The property value acquisition unit 14 uses the predictor to calculate property values for the combined search data, and acquires the property values of the compound.
The property value acquisition unit 14 outputs the combined search data and the calculated property values in association with each other to the image processing unit 17.
The priority setting unit 15 sets the priority of the search variables on the basis of the search content outputted from the search content acquisition unit 11. A high priority is set when there is a need to closely examine the change in property values with respect to a change in the search data. In other words, if a search variable p has a number of values pn, a search variable q has a number of values qn, and pn>qn, the priority of the search variable p is set higher than the priority of the search variable q.
Also, if multiple continuous variables exist, the priority setting unit 15 sets the priority for the continuous variables such that the larger the number of search data points a continuous variable has, the higher the priority is set. Note that as an exception, the priority setting unit 15 sets the highest priority for continuous variables in which the search data has a minimum value of 0, a maximum value of 1, and the number of search data points is equal to or greater than 5. Also, if the number of search data points is the same, the priority setting unit 15 sets the priority to the same level. In the example illustrated in
Also, if multiple discrete variables exist, the priority setting unit 15 sets the priority for the discrete variables such that the larger the number of search data points a discrete variable has, the higher the priority is set. Also, if the number of search data points is the same, the priority setting unit 15 sets the priority to the same level. In the example illustrated in
Also, if multiple category variables exist, the priority setting unit 15 sets the priority for the category variables such that the larger the number of search data points a category variable has, the higher the priority is set. Also, if the number of search data points is the same, the priority setting unit 15 sets the priority to the same level. In the example illustrated in
The priority setting unit 15 outputs the result of setting the priority as above to the display format determination unit 16.
The display format determination unit 16 determines the display format of the property of the compound on the basis of the result of setting the priority outputted from the priority setting unit 15. The display format determination unit 16 determines the display format of the property of the compound by assigning the search variables of high priority from among the search variables to the coordinate axes A1 and A2 of color maps Ma and assigning the search variables of lower priority than the search variables of high priority to the array direction axes A3 and A4 of a first array map Mb1 (see
The color maps Ma are images in which differences in the property of the compound are expressed by being converted into colors. The property of the compound is the band gap (eV), which is one of the properties of a solid electrolyte, for example. Although the color maps Ma in
The color maps Ma illustrated in
The display format determination unit 16 assigns the two variables with the highest and second-highest priority from among the continuous variables, discrete variables, and category variables to the two coordinate axes A1 and A2 of the color maps Ma. In
Moreover, as illustrated in
Note that if there are other search variables that were not assigned to the coordinate axes A1, A2 and the array direction axes A3, A4 from among the search variables, the display format determination unit 16 may determine that images based on the other search variables are to be displayed in another region T1 (see
The display format determination unit 16 outputs the determined display format to the image processing unit 17.
The image processing unit 17 acquires the search data and property values outputted from the property value acquisition unit 14, and acquires the display format outputted from the display format determination unit 16. The image processing unit 17 generates an image indicating the property of the compound on the basis of the acquired search data, property values, and display format. Specifically, the image processing unit 17 generates the first array map Mb1 including the color maps Ma as a single image. That is, the image processing unit 17 visualizes information indicating the property of the compound on the basis of the acquired search data, property values, and display format. The image processing unit 17 outputs a signal expressing the generated image to the display unit 18.
Note that the image processing unit 17 may also divide up the search data into the search variables other than the search variables that are assigned to the coordinate axes A1 and A2 of the color maps Ma, and generate an image in which color maps are subdivided for each division of the divided-up search data.
Also, the image processing unit 17 may generate an image such that each property value corresponds in a 1:1 manner with the value of each search data point of the search variables assigned to the coordinate axes A1 and A2, or generate an image by interpolating between the data points. For example, in the case where the continuous variables x and y are assigned to the coordinate axes A1 and A2, there is 11×11 data, and therefore the image processing unit 17 may prepare 11×11 cells and generate an image in which a color is applied to each cell according to the property value of each cell. The image processing unit 17 may also generate an image in which points between the 11×11 data points are interpolated according to a known interpolation method (such as linear interpolation, bilinear interpolation, or bicubic interpolation, for example).
The display unit 18 is an output unit that outputs an image indicating the property of the compound. The display unit 18 is a display device such as a liquid crystal display (LCD) panel, for example, and displays an image on the basis of the signal outputted from the image processing unit 17.
Next, processing operations by the property display device 1 and the like according to Embodiment 1 will be described.
First, the search content acquisition unit 11 acquires the search content outputted from the search content input unit 10 (step S10). The search content includes search variables and search data. The search content acquisition unit 11 outputs the acquired search content to each of the data editing unit 12 and the priority setting unit 15.
The data editing unit 12 receives the search content outputted from the search content acquisition unit 11 and generates combined search data in which all the search data is combined (step S11). The data editing unit 12 outputs the combined search data to the property value acquisition unit 14.
The property value acquisition unit 14 receives the combined search data outputted from the data editing unit 12 and acquires a predictor for calculating the property of the compound from the predictor database 13. The property value acquisition unit 14 inputs the combined search data into the predictor to calculate the property value of the compound corresponding to each data point, and thereby acquires property values (step S12). The property value acquisition unit 14 outputs the combined search data and the property values in association with each other to the image processing unit 17.
On the other hand, the priority setting unit 15 acquires the search content outputted from the search content acquisition unit 11 and sets the priority with respect to each search variable included in the search content (step S13). The search variables are provided for each of one or more continuous variables, one or more discrete variables, and one or more category variables. For example, from among the continuous variables x and y, the discrete variables a and b, and the category variables (M3, M3′) and (M4, M4′), the continuous variables x and y have the greatest number of search data points, and therefore the priority setting unit 15 sets the highest priority for the continuous variables x and y. In addition, the priority setting unit 15 sets the priority of the discrete variables a and b higher than the priority of the category variables (M3, M3′) and (M4, M4′). The priority setting unit 15 outputs the result of setting the priority to the display format determination unit 16.
The display format determination unit 16 determines the display format of the property of the compound on the basis of the result of setting the priority outputted from the priority setting unit 15 (step S14). Specifically, the display format determination unit 16 determines the display format of the property of the compound by assigning the search variables of high priority from among the search variables to the coordinate axes A1 and A2 of color maps Ma and assigning the search variables of lower priority than the search variables of high priority to the array direction axes A3 and A4 of a first array map Mb1. The display format determination unit 16 outputs the display format determined as above to the image processing unit 17.
Note that steps S13 and S14 may be executed in parallel with steps S11 and S12, or before or after steps S11 and S12.
The image processing unit 17 executes a process for generating an image indicating the property of the compound on the basis of the search data and property values outputted from the property value acquisition unit 14 and the display format outputted from the display format determination unit 16 (step S15). The image processing unit 17 is a visualization unit that visualizes the property of the compound. The visualization unit generates, on the basis of the acquired search data, property values, and visualization format, the first array map Mb1 including the color maps Ma as a single image. The image processing unit 17 outputs a signal expressing the generated image to the display unit 18.
The display unit 18 displays an image on the basis of the signal outputted from the image processing unit 17 (step S16). In the property display device 1 and the display unit 18, the display of the property of the compound is performed through the processing operations in steps S10 to S16.
Note that in the above embodiment, the priority is determined on the basis of factors such as the number, maximum value, and minimum value of the search variables, but the present disclosure is not limited thereto.
For example, the property value acquisition unit 14 may keep the search data fixed except for one of the search variables, calculate the variations in the property values when the one search variable is changed for all combinations of search variables with fixed search data, and take an average value of the variations of the property values for each of the continuous variables, the discrete variables, and the category variables, and the priority setting unit 15 may set a high priority for variables having a low average value of the variations of the property values from among the continuous variables, discrete variables, and category variables. In the above embodiment, the continuous variables x and y correspond to the variables having the lowest average value of the variations of the property values. When actually calculated, the average values of the variations of the property values are ‘x’: 0.0277, ‘y’: 0.0633, ‘M3’: 0.0900, ‘a’: 0.1343, ‘M4’: 0.2671, and ‘b’: 0.3055, and the continuous variables x and y have the smallest and second-smallest average values of the variations of the property values. The variables a, b, M3, and M4 have the third-smallest or smaller average values.
Next, the property display device 1 according to Modification 1 of Embodiment 1 will be described. Modification 1 describes how the property of the compound is displayed when the assignment of the search variables to the coordinate axes A1, A2 and the array direction axes A3, A4 is changed.
The present modification will be described by taking the example of a case in which the compound to be searched is a solid electrolyte and the composition formula of the compound is indicated by the following formula (2).
Li2−3a−4b(Al1−xGax)a(Ti1−yZry)1+bO3 Formula (2)
By freely setting the priority like in the property display device 1 of Modification 1, an overall picture of a property of a compound can be recognized.
Next, the property display device 1 according to Modification 2 of Embodiment 1 will be described. In Modification 2, an example will be described in which the property of the compound is displayed by using a second array map Mb2 in which multiple first array maps Mb1 are arranged.
The second array map Mb2 illustrated in
Like Embodiment 1, the display format determination unit 16 assigns the two variables with the highest and second-highest priority from among the continuous variables, discrete variables, and category variables to the two coordinate axes A1 and A2 of the color maps Ma. Moreover, the display format determination unit 16 assigns two search variables of high priority from among the variables that were not assigned to the coordinate axes A1 and A2 of the color maps Ma, namely the two search variables with the third- and fourth-highest priority, to the two array direction axes A3 and A4 of the first array maps Mb1. In
Furthermore, the display format determination unit 16 of Modification 2 assigns the search variables with the fifth- and sixth-highest priority to the two array direction axes A5 and A6 of the second array map Mb2. For example, the search variable with the fifth-highest priority is assigned to the array direction axis A5 which is the column component of the second array map Mb2 expressed as a matrix, and the search variable with the sixth-highest priority is assigned to the array direction axis A6 which is the row component of the second array map Mb2. In
According to the property display device 1 of Modification 2, an overall picture of a property of the compound can be recognized in relation to six variables, including continuous variables, discrete variables, category variables, and the like.
Next, the property display device 1 according to Modification 3 of Embodiment 1 will be described. In Modification 3, an example will be described in which the color maps are ternary plots and category variables are assigned to the array direction axes A3 and A4 of the first array map Mb1.
The present modification will be described by taking the example of a case in which the compound to be searched is a semiconductor compound and the composition formula of the compound is indicated by the following formula (3).
M1(M21−x−yM2′xM2″y), where x+y≤1 Formula (3)
Category variables are types of elements composing a compound, for example. In formula (3), M1 and (M2, M2′, and M2″) correspond to category variables.
Continuous variables are numerical values for determining the composition ratio of a compound. Continuous variables have a large number of search data points compared to category variables, and are suited to cases where it is desirable to carry out in-depth analysis of changes in property values with respect to changes in the search data. Continuous variables are variables for which the search data has a maximum value of 1 and a minimum value of 0, for example. In addition, for continuous variables, the number of search data points may be 5 or more.
In formula (3), x and y each correspond to a continuous variable. The continuous variables x and y are correlated such that x+y≤1. For example, the ratio of M2 and the ratios of M2′ and M2″ expressed by the continuous variables x and y have a relationship whereby if the ratio of M2′ or M2″ is changed, the ratio of M2 also changes. The continuous variables x and y illustrated in
Also, if multiple continuous variables exist, the priority setting unit 15 sets the priority for the continuous variables such that the larger the number of search data points a continuous variable has, the higher the priority is set. Note that as an exception, the priority setting unit 15 sets the highest priority for continuous variables in which the search data has a minimum value of 0, a maximum value of 1, and the number of search data points is equal to or greater than 5. Also, if the number of search data points is the same, the priority setting unit 15 sets the priority to the same level.
Also, if multiple category variables exist, the priority setting unit 15 sets the priority for the category variables such that the larger the number of search data points a category variable has, the higher the priority is set. Also, if the number of search data points is the same, the priority setting unit 15 sets the priority to the same level. In the example illustrated in
The display format determination unit 16 determines the display format of the property of the compound on the basis of the result of setting the priority set by the priority setting unit 15. The display format determination unit 16 determines the display format of the property of the compound by assigning the search variables of high priority from among the search variables to coordinate axes A1a and A2a of color maps Maa and assigning the search variables of lower priority than the search variables of high priority to the array direction axes A3 and A4 of the first array map Mb1. Hereinafter, the color maps Maa, the first array map Mb1, and the like will be described.
The property display device 1 of the present modification forms a single image containing the color maps Maa and the first array map Mb1 in which the color maps Maa are arranged, and expresses an overall picture of a property of the compound.
The color maps Maa are images in which differences in the property of the compound are expressed by being converted into colors. The property of the compound is the band gap (eV), which is one of the properties of a semiconductor compound, for example. Although the color maps Maa in
The color maps Maa illustrated in
The display format determination unit 16 assigns the two variables with the highest and second-highest priority from among the continuous variables and category variables to the two coordinate axes A1a and A2a of the color maps Maa. In
As illustrated in
The image processing unit 17 acquires the search data and property values outputted from the property value acquisition unit 14, and acquires the display format outputted from the display format determination unit 16. The image processing unit 17 generates an image indicating the property of the compound on the basis of the acquired search data, property values, and display format. Specifically, the image processing unit 17 generates the first array map Mb1 including the color maps Maa as a single image. That is, the image processing unit 17 visualizes information indicating the property of the compound on the basis of the acquired search data, property values, and display format. The image processing unit 17 outputs a signal expressing the generated image to the display unit 18. The display unit 18 displays an image on the basis of the signal outputted from the image processing unit 17.
Even in the case where the color maps Maa are ternary plots and the category variables are assigned to the array direction axes A3 and A4 of the first array map Mb1 like in the property display device 1 of Modification 3, an overall picture of a property of the compound can be recognized.
Note that when category variables are used for the array direction axes A3 and A4 of the first array map Mb1, the search data of the category variables may be arranged and displayed in any order. For example, the display format determination unit 16 may arrange the search data on the basis of the sort order of the search data in the acquired search variables. For example, in the case where the category variables are elements, the display format determination unit 16 may arrange the search data on the basis of physical properties or arrange the search data on the basis of the magnitude of the property values. Examples of physical properties include electronegativity and atomic number.
As above, the property display device 1 according to the present embodiment includes: the search content acquisition unit 11 that acquires search variables that determine the composition of a compound when searching for a property of the compound by changing the composition of the compound and search data indicating the values or ranges that the search variables take; the property value acquisition unit 14 that acquires property values of the compound corresponding to the search data; the priority setting unit 15 that sets the priority of the search variables; the display format determination unit 16 that determines the display format of the property of the compound by assigning the search variables of high priority from among the search variables to the coordinate axes A1 and A2 of the color maps Ma indicating the property of the compound and assigning the search variables of lower priority than the search variables of high priority to the array direction axes A3 and A4 of the first array map Mb1 in which the color maps Ma are arranged; and the image processing unit 17 that generates at least one first array map Mb1 as a single image on the basis of the search data, the property values, and the display format.
In this way, by assigning the search variables to the color maps Ma and the first array map Mb1 according to the priority of the search variables, the display format of the property of the compound can be determined appropriately. Moreover, by expressing the property of the compound with the first array map Mb1 that includes the color maps Ma, the property of the compound can be recognized with a single image. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Additionally, the search variables may be provided for each of one or more continuous variables, one or more discrete variables, and one or more category variables, in which the continuous variables have a larger number of search data points than the discrete variables and the category variables, the priority setting unit 15 may set the highest priority for the continuous variables when setting the priority, and the display format determination unit 16 may assign the continuous variables to the coordinate axes of the color maps.
In this way, by setting the highest priority for the continuous variables having many search data points, the display format of the property of the compound can be determined appropriately. Also, by assigning the continuous variables to the color maps Ma, changes of the property corresponding to changes of the continuous variables can be recognized in the color maps Ma. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Additionally, the category variables may be at least one of an element forming the compound or a compound synthesis method for synthesizing the compound, and each of the continuous variables and discrete variables may be at least one of a numerical value for determining a composition ratio of the compound or a compound synthesis method for synthesizing the compound.
This configuration makes it possible to recognize an overall picture of a property of the compound when the elements forming the compound, the composition ratio of the compound, and the compound synthesis method are changed.
Additionally, the continuous variables may be variables for which the search data has a maximum value 1 and a minimum value of 0, and the number of search data points is equal to or greater than 5.
With this configuration, the continuous variables can be set appropriately and the display format of the property of the compound can be determined appropriately. Also, the continuous variables can be assigned to the color maps Ma appropriately, and changes of the property corresponding to changes of the continuous variables can be recognized in the color maps Ma. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Also, if multiple continuous variables exist, the priority setting unit 15 may set the priority for the continuous variables such that the larger the number of search data points a continuous variable has, the higher the priority is set.
In this way, by setting the priority higher for continuous variables having a larger number of search data points, the display format of the property of the compound can be determined appropriately. Also, the continuous variables of high priority can be assigned to the color maps Ma, and changes of the property corresponding to changes of the continuous variables can be recognized in the color maps Ma. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Also, if multiple discrete variables exist, the priority setting unit 15 may set the priority for the discrete variables such that the larger the number of search data points a discrete variable has, the higher the priority is set.
In this way, by setting the priority higher for discrete variables having a larger number of search data points, the display format of the property of the compound can be determined appropriately. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Also, if multiple category variables exist, the priority setting unit 15 may set the priority for the category variables such that the larger the number of search data points a category variable has, the higher the priority is set.
In this way, by setting the priority higher for category variables having a larger number of search data points, the display format of the property of the compound can be determined appropriately. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Additionally, the display format determination unit 16 may assign the variables with the highest and second-highest priority from among the continuous variables, discrete variables, and category variables to the two coordinate axes A1 and A2 of the color maps Ma, and assign the variables with the third- and fourth-highest priority to the two array direction axes A3 and A4 of the first array map Mb1.
In this way, by assigning the search variables to the color maps Ma and the first array map Mb1 according to the priority of the search variables, the display format of the property of the compound can be determined appropriately. Moreover, by expressing the property of the compound with the first array map Mb1 that includes the color maps Ma, the property of the compound can be recognized with a single image. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Also, the property value acquisition unit 14 may keep the search data fixed except for one of the search variables, calculate the variations in the property values when the one search variable is changed for all combinations of search variables with fixed search data, and take an average value of the variations of the property values for each of the continuous variables, the discrete variables, and the category variables, and the priority setting unit 15 may set the priority high for variables having a low average value of the variations of the property values from among the continuous variables, discrete variables, and category variables.
In this way, by raising the priority for variables having a low average value of the variations of the property values, the display format of the property of the compound can be determined appropriately. Also, variables with a lower average value of the variations of the property values can be assigned to the color maps Ma, and changes of the property corresponding to changes of the variables can be recognized in the color maps Ma. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Also, the priority setting unit 15 may set the priority of the category variables lower than the search variables of low priority, and the display format determination unit 16 may assign the category variables not to the coordinate axes A1 and A2 of the color maps Ma or to the array direction axes A3 and A4 of the first array map Mb1, but instead to the other region T1 different from the color maps Ma and the first array map Mb1.
In this way, by setting the priority low for category variables, the display format of the property of the compound can be determined appropriately. Also, by assigning the category variables to the other region T1 different from the color maps Ma and the first array map Mb1, changes of the property corresponding to changes of the continuous variables or the discrete variables can be recognized appropriately. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Also, if multiple category variables exist, the display format determination unit 16 may assign the category variables of high priority from among the category variables to the array direction axes A5 and A6 of the second array map Mb2 in which multiple first array maps Mb1 are arranged, and the image processing unit 17 may generate an image indicating the property of the compound on the basis of the search data, the property values, and the display format.
In this way, by assigning the category variables to the second array map Mb2, it is possible to recognize an overall picture of a property of a compound when the composition of the compound, including the category variables, is changed.
Additionally, the display format determination unit 16 may assign the variables with the highest and second-highest priority from among the continuous variables, discrete variables, and category variables to the two coordinate axes A1 and A2 of the color maps Ma, assign the variables with the third- and fourth-highest priority to the two array direction axes A3 and A4 of the first array map Mb1, and assign the variables with the fifth- and sixth-highest priority to the two array direction axes A5 and A6 of the second array map Mb2 in which multiple first array map Mb1 are arranged, and the image processing unit 17 may generate an image indicating the property of the compound on the basis of the search data, the property values, and the display format.
In this way, by assigning the search variables to the color maps Ma, the first array maps Mb1, and the second array map Mb2 according to the priority of the search variables, the display format of the property of the compound can be determined appropriately. Moreover, by expressing the property of the compound with the color maps Ma, the first array maps Mb1, and the second array map Mb2, the property of the compound can be recognized with a single image. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Also, the property display device 1 may further include the data editing unit 12 that generates all combinations that the search data may take and generates combined search data, and the property value acquisition unit 14 may acquire the property values of the compound by calculating the property values with respect to the combined search data.
According to this configuration, the property values of the compound with respect to the combined search data can be acquired in a short time.
The property display device 1 according to the present embodiment includes: the search content acquisition unit 11 that acquires search variables that determine the composition of a compound when searching for a property of the compound by changing the composition of the compound and search data indicating the values or ranges that the search variables take; and the image processing unit 17 that generates an image indicating the property of the compound in a way such that search variables of high priority from among the search variables are assigned to the coordinate axes of color maps indicating the property of the compound and in a way such that search variables of lower priority than the search variables of high priority are assigned to the array direction axes of a first array map in which the color maps are arranged.
In this way, by assigning the search variables to the color maps and the first array map according to the priority of the search variables, the display format of the property of the compound can be determined appropriately. Moreover, by expressing the property of the compound with the first array map that includes the color maps, the property of the compound can be recognized with a single image. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Also, the search variables may be provided for each of one or more continuous variables and one or more discrete variables having a lower number of search data points than the continuous variables, and the image processing unit 17 may generate an image indicating the property of the compound in a way such that two continuous variables are assigned to the two coordinate axes A1 and A2 of the color maps Ma expressed as square plots and in a way such that two discrete variables are assigned to the array direction axes A3 and A4 of the first array map Mb1 in which the color maps Ma are arranged.
In this way, by assigning the continuous variables and the discrete variables to the square-plot color maps Ma and the first array map Mb1, respectively, according to the priority of the search variables, the display format of the property of the compound can be determined appropriately. Moreover, by expressing the property of the compound with the first array map Mb1 that includes the color maps Ma, the property of the compound can be recognized with a single image. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Also, the search variables may be provided for each of one or more continuous variables and one or more category variables having a lower number of search data points than the continuous variables, and the image processing unit 17 may generate an image indicating the property of the compound in a way such that two continuous variables are assigned to the two coordinate axes A1a and A2a of the color maps Maa expressed as ternary plots and in a way such that two category variables are assigned to the array direction axes A3 and A4 of the first array map Mb1 in which the color maps Maa are arranged.
In this way, by assigning the continuous variables and the category variables to the ternary-plot color maps Maa and the first array map Mb1, respectively, according to the priority of the search variables, the display format of the property of the compound can be determined appropriately. Moreover, by expressing the property of the compound with the first array map Mb1 that includes the color maps Maa, the property of the compound can be recognized with a single image. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
A property display method according to the present embodiment includes: acquiring search variables that determine the composition of a compound when searching for a property of the compound by changing the composition of the compound and search data indicating the values or ranges that the search variables take; acquiring property values of the compound corresponding to the search data; setting the priority of the search variables; determining the display format of the property of the compound by assigning the search variables of high priority from among the search variables to the coordinate axes A1 and A2 of the color maps Ma indicating the property of the compound and assigning the search variables of lower priority than the search variables of high priority to the array direction axes A3 and A4 of the first array map Mb1 in which the color maps Ma are arranged; and generating at least one first array map Mb1 as a single image on the basis of the search data, the property values, and the display format.
In this way, by assigning the search variables to the color maps Ma and the first array map Mb1 according to the priority of the search variables, the display format of the property of the compound can be determined appropriately. Moreover, by expressing the property of the compound with the first array map Mb1 that includes the color maps Ma, the property of the compound can be recognized with a single image. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
A non-transitory computer-readable medium according to the present embodiment stores a program for causing a computer to execute a process including: acquiring search variables that determine the composition of a compound when searching for a property of the compound by changing the composition of the compound and search data indicating the values or ranges that the search variables take; acquiring property values of the compound corresponding to the search data; setting the priority of the search variables; determining the display format of the property of the compound by assigning the search variables of high priority from among the search variables to the coordinate axes A1 and A2 of the color maps Ma indicating the property of the compound and assigning the search variables of lower priority than the search variables of high priority to the array direction axes A3 and A4 of the first array map Mb1 in which the color maps Ma are arranged; and generating at least one first array map Mb1 as a single image on the basis of the search data, the property values, and the display format.
According to the non-transitory computer-readable medium, it is possible to recognize an overall picture of a property of a compound when the composition of the compound is changed, similarly to the property display method.
Next, a property display device and property display system according to Embodiment 2 will be described. In Embodiment 2, an example in which the property display device corrects the display format will be described.
As illustrated in
The property display device 1A is configured by a processor such as a CPU, volatile memory and non-volatile memory, and a program stored in the non-volatile memory, for example. The functional configuration of the property display device 1A is achieved by executing the program.
The search content input unit 10, the predictor database 13, and the display unit 18 provided in the property display system 5A have the same configuration as in Embodiment 1, and therefore a description is omitted. The search content acquisition unit 11, the data editing unit 12, the property value acquisition unit 14, the priority setting unit 15, and the display format determination unit 16 provided in the property display device 1A have the same configuration as in Embodiment 1, and therefore a description is omitted. Hereinafter, the correction input unit 21 provided in the property display system 5A and the image processing unit 17 and display format correction unit 22 provided in the property display device 1A will be described. The image processing unit 17 in the present embodiment may be interpreted as also including the functions of the image processing unit 17 described in Embodiment 1.
The correction input unit 21 receives user input for correcting the display format of the property of the compound, and outputs the received correction input to the display format correction unit 22.
The display format correction unit 22 corrects the display format on the basis of the correction input outputted from the correction input unit 21, and outputs the correction content of the display format to the image processing unit 17.
The image processing unit 17 acquires the search data and property values outputted from the property value acquisition unit 14, and acquires the correction content of the display format outputted from the display format correction unit 22. The image processing unit 17 outputs a correction signal for correcting the display format to the display unit 18 on the basis of the acquired search data, property values, and correction content. Specifically, the image processing unit 17 receives correction content for correcting the assignment of the coordinate axes A1 and A2 of the color maps Ma or the array direction axes A3 and A4 of the first array map Mb1 from the display format correction unit 22, and generates an image indicating the property of the compound on the basis of the correction content.
In
When such correction input is received, the property display system 5A may immediately execute a correction of the display format based on the correction input. In addition, in the property display system 5A, a search variable evacuation area may be provided on the screen of the display unit 18, and the search variables may be temporarily evacuated to the evacuation area before replacing the search variables.
In the case of receiving correction input for assigning a category variable that had been one of the other search variables to the coordinate axis A1 or A2 of the color maps Ma, the property display system 5A may not correct the display format, and display, on the display unit 18, error information indicating that the display format cannot be corrected.
Next, processing operations by the property display device 1A and the like according to Embodiment 2 will be described.
First, the correction input unit 21 receives correction input for correcting the display format for displaying the property of the compound (S21). For example, as illustrated in
The correction input unit 21 outputs correction input received as above to the display format correction unit 22.
The display format correction unit 22 corrects the display format on the basis of the correction input outputted from the correction input unit 21 (S22), and outputs the correction content to the image processing unit 17.
The image processing unit 17 acquires the search data and property values outputted from the property value acquisition unit 14, and acquires the correction content outputted from the display format correction unit 22. The image processing unit 17 outputs a correction signal for correcting the display format to the display unit 18 on the basis of the acquired search data, property values, and correction content (S23).
The display unit 18 displays an image on the basis of the correction signal outputted from the image processing unit 17 (step S24). For example, in
In the property display device 1A, the display format is corrected and the like according to steps S21 to S23. Note that the process of steps S21 to S23 may be executed multiple times according to user input.
In the property display device 1A of Embodiment 2, too, by assigning the search variables to the color maps Ma and the first array map Mb1 according to the priority of the search variables, the display format of the property of the compound can be determined appropriately. Moreover, by expressing the property of the compound with the first array map Mb1 that includes the color maps Ma, the property of the compound can be recognized with a single image. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
Also, the property display device 1A may further include the display format correction unit 22 that corrects the display format of the property of the compound, and if the image processing unit 17 receives correction content for correcting the assignment of the coordinate axes A1 and A2 of the color maps Ma or the array direction axes A3 and A4 of the first array map Mb1 from the display format correction unit 22, the image processing unit 17 may generate an image indicating the property of the compound on the basis of the correction content.
This configuration makes it possible to correct the display format of the property of the compound appropriately on the basis of the correction input, and recognize an overall picture of the property of the compound.
A property display device and property display system according to Embodiment 3 will be described. In Embodiment 3, an example in which the property display device does not have a function for editing the search data or a function for calculating the property values will be described.
As illustrated in
The property display device 1B is configured by a processor such as a CPU, volatile memory and non-volatile memory, and a program stored in the non-volatile memory, for example. The functional configuration of the property display device 1B is achieved by executing the program.
The information provision unit 10B receives search content for a compound through input operations performed by a user, for example, and provides information related to the received search content to the property display device 1B. The information provision unit 10B also provides information related to property values of the compound corresponding to the search content to the property display device 1B. The search content provided by the information provision unit 10B is inputted into the priority setting unit 15 and the image processing unit 17, and the property values are inputted into the image processing unit 17.
The priority setting unit 15 sets the priority of the search variables on the basis of the search content provided by the information provision unit 10B. A high priority is set when there is a need to closely examine the change in property values with respect to a change in the search data.
For example, from among the continuous variables, discrete variables, and category variables, the priority setting unit 15 sets the highest priority for the continuous variables which have the greatest number of search data points. In addition, the priority setting unit 15 sets the priority of the discrete variables higher than the priority of the category variables.
Also, if multiple continuous variables exist, the priority setting unit 15 sets the priority for the continuous variables such that the larger the number of search data points a continuous variable has, the higher the priority is set. Note that as an exception, the priority setting unit 15 sets the highest priority for continuous variables in which the search data has a minimum value of 0, a maximum value of 1, and the number of search data points is equal to or greater than 5. Also, if the number of search data points is the same, the priority setting unit 15 sets the priority to the same level. In the case where there are three or more continuous variables, the priority setting unit 15 likewise sets the priority on the basis of the number of search data points.
Also, if multiple discrete variables exist, the priority setting unit 15 sets the priority for the discrete variables such that the larger the number of search data points a discrete variable has, the higher the priority is set. Also, if the number of search data points is the same, the priority setting unit 15 sets the priority to the same level. In the case where there are three or more discrete variables, the priority setting unit 15 likewise sets the priority on the basis of the number of search data points.
Also, if multiple category variables exist, the priority setting unit 15 sets the priority for the category variables such that the larger the number of search data points a category variable has, the higher the priority is set. Also, if the number of search data points is the same, the priority setting unit 15 sets the priority to the same level. In the case where there are three or more category variables, the priority setting unit 15 likewise sets the priority on the basis of the number of search data points.
The priority setting unit 15 outputs the result of setting the priority as above to the display format determination unit 16.
The display format determination unit 16 determines the display format of the property of the compound on the basis of the result of setting the priority outputted from the priority setting unit 15. The display format determination unit 16 determines the display format of the property of the compound by assigning the search variables of high priority from among the search variables to the coordinate axes A1 and A2 of color maps Ma and assigning the search variables of lower priority than the search variables of high priority to the array direction axes A3 and A4 of a first array map Mb1.
The color maps Ma have a coordinate axis A1 as the horizontal axis and a coordinate axis A2 as the vertical axis. The first array map Mb1 is in a matrix form and has an array direction axis A3 as the horizontal axis and an array direction axis A4 as the vertical axis.
The display format determination unit 16 assigns the two variables with the highest and second-highest priority from among the continuous variables, discrete variables, and category variables to the two coordinate axes A1 and A2 of the color maps Ma. Moreover, the display format determination unit 16 assigns two variables of high priority from among the variables that were not assigned to the coordinate axes A1 and A2 of the color maps Ma, namely the two variables with the third- and fourth-highest priority, to the two array direction axes A3 and A4 of the first array map Mb1.
Note that if there are other search variables that were not assigned to the coordinate axes A1, A2 and the array direction axes A3, A4 from among the search variables, the display format determination unit 16 may determine that images based on the other search variables are to be displayed in another region T1 different from the color maps Ma and the first array map Mb1. For example, the display format determination unit 16 may cause the display of images based on the other search variables to be switched through the use of a scrollbar on the screen.
The display format determination unit 16 outputs the determined display format to the image processing unit 17.
The image processing unit 17 acquires the search content and property values outputted from the information provision unit 10B, and acquires the display format outputted from the display format determination unit 16. The image processing unit 17 generates an image indicating the property of the compound on the basis of the acquired search content, property values, and display format. Specifically, the image processing unit 17 generates the first array map Mb1 including the color maps Ma as a single image. That is, the image processing unit 17 visualizes information indicating the property of the compound on the basis of the acquired search content, property values, and display format. The image processing unit 17 outputs a signal including image information for the color maps Ma and the first array map Mb1 to the display unit 18.
The display unit 18 is an output unit that outputs an image indicating the property of the compound. The display unit 18 is a display device such as a liquid crystal display (LCD) panel, for example, and displays an image on the basis of the signal outputted from the image processing unit 17.
Next, processing operations by the property display device 1B and the like according to Embodiment 3 will be described.
First, the priority setting unit 15 acquires the search content outputted from the information provision unit 10B and sets the priority with respect to each search variable included in the search content (step S33). For example, from among the continuous variables, discrete variables, and category variables, the priority setting unit 15 sets the highest priority for the continuous variables which have the greatest number of search data points. In addition, the priority setting unit 15 sets the priority of the discrete variables higher than the priority of the category variables. The priority setting unit 15 outputs the result of setting the priority to the display format determination unit 16.
The display format determination unit 16 determines the display format of the property of the compound on the basis of the result of setting the priority outputted from the priority setting unit 15 (step S34). Specifically, the display format determination unit 16 determines the display format of the property of the compound by assigning the search variables of high priority from among the search variables to the coordinate axes A1 and A2 of color maps Ma and assigning the search variables of lower priority than the search variables of high priority to the array direction axes A3 and A4 of a first array map Mb1. The display format determination unit 16 outputs the display format determined as above to the image processing unit 17.
The image processing unit 17 executes a process for generating an image indicating the property of the compound on the basis of the search data and property values outputted from the information provision unit 10B and the display format outputted from the display format determination unit 16 (step S35). The image processing unit 17 generates, on the basis of the acquired search data, property values, and display format, the first array map Mb1 including the color maps Ma as a single image. The image processing unit 17 outputs a signal expressing the generated image to the display unit 18.
The display unit 18 displays an image on the basis of the signal outputted from the image processing unit 17 (step S36). In the property display device 1B and the display unit 18, the display of the property of the compound is performed through the processing operations in steps S33 to S36.
As above, the property display device 1B according to the present embodiment includes: the priority setting unit 15 that sets the priority of search variables that determine the composition of a compound when searching for a property of the compound by changing the composition of the compound; the display format determination unit 16 that determines the display format of the property of the compound by assigning the search variables of high priority from among the search variables to the coordinate axes A1 and A2 of the color maps Ma indicating the property of the compound and assigning the search variables of lower priority than the search variables of high priority to the array direction axes A3 and A4 of the first array map Mb1 in which the color maps Ma are arranged; and the image processing unit 17 that generates at least one first array map Mb1 as a single image on the basis of the display format.
In this way, by assigning the search variables to the color maps Ma and the first array map Mb1 according to the priority of the search variables, the display format of the property of the compound can be determined appropriately. Moreover, by expressing the property of the compound with the first array map Mb1 that includes the color maps Ma, the property of the compound can be recognized with a single image. This configuration makes it possible to recognize an overall picture of a property of a compound when the composition of the compound is changed.
The foregoing describes a property display device and the like according to the present disclosure, but the present disclosure is not limited to the above embodiment. Embodiments obtained by applying various modifications that may occur to a person skilled in the art, embodiments formed by combining the structural elements in different embodiments, and others are also included in the scope of the present disclosure insofar as such embodiments do not depart from the gist of the present disclosure.
For example, in the above embodiment, the color maps Ma are expressed by varying shades of color in a stepwise manner, but the configuration is not limited thereto. For example, the color maps Ma may also be expressed by varying shades of color in smooth gradations, or may be expressed by differences in the density of dots. Moreover, the color maps Ma may also be expressed by differences in hues of chromatic colors, or may be expressed using achromatic colors such as white, gray, and black.
For example, the above property display device may be configured specifically by a computer system provided with a microprocessor, ROM, RAM, a hard disk drive, a display unit, a keyboard, a mouse, and the like. A property display program is stored in the RAM or the hard disk drive. The microprocessor operates in accordance with the property display program and thereby achieves the functions of the property display device. The property display program in this case is formed from a combination of instruction codes indicating commands to the computer in order to achieve a designated function.
Moreover, some or all of the structural elements forming the property display device may also be formed from a single system large-scale integration (LSI) chip. A system LSI chip is an advanced multi-function LSI chip fabricated by integrating multiple components onto a single chip, and specifically is a computer system including a microprocessor, ROM, RAM, and the like. A computer program is stored in the RAM. The microprocessor operates in accordance with the computer program and thereby achieves the functions of the system LSI chip.
Furthermore, some or all of the structural elements forming the property display device may also be formed from an IC card or a separate module that can be inserted into a computer. The IC card or module is a computer system formed from a microprocessor, ROM, RAM, and the like. The IC card or module may also include the advanced multi-function LSI chip. The microprocessor operates in accordance with the computer program and thereby achieves the functions of the IC card or module. The IC card or the module may also be tamper-resistant.
In addition, the present disclosure may also be treated as a property display method to be executed by the property display device. The property display method may be achieved by having a computer execute a property display program, or may be achieved by a digital signal containing the property display program.
Furthermore, in the present disclosure, the property display program or the digital signal may also be configured as a non-transitory computer-readable recording medium. Examples of the recording medium include a flexible disk, hard disk, CD-ROM, MO, DVD, DVD-ROM, DVD-RAM, Blu-ray(R) Disc (BD), or semiconductor memory. The property display program may also be configured as the digital signal recorded onto a non-transitory computer-readable recording medium.
In addition, the present disclosure may also be configured by transmitting the property display program or the digital signal over an electrical communication channel, a wired or wireless communication channel, a network such as the Internet, a data broadcast, or the like.
In addition, the present disclosure may also be a computer system provided with a microprocessor and a memory, in which the memory stores the property display program and the microprocessor operates in accordance with the property display program.
Also, the property display program or the digital signal may be implemented by another independent computer system by being recorded onto the non-transitory computer-readable recording medium and transported, or by transferring the property display program or the digital signal over the network or the like.
In addition, the property display system may be formed from a server and a terminal which is possessed by a user and which is connected to the server over a network.
The present disclosure is useful for materials development in the case of recognizing an overall picture of a property of a compound and obtaining compound having a desired property.
| Number | Date | Country | Kind |
|---|---|---|---|
| 2020-080020 | Apr 2020 | JP | national |
| Number | Date | Country | |
|---|---|---|---|
| Parent | PCT/JP2021/016565 | Apr 2021 | US |
| Child | 17938530 | US |
