Information processing apparatus, information processing method, and program
There are provided an information processing apparatus, an information processing method, and a program with which structural elements in a structural formula can be identified from an image showing the structural formula and the results of identification can be used in a compound search performed later on. An information processing apparatus includes a processor, and the processor is configured to identify, on the basis of feature values of respective regions in a subject image showing a structural formula of each subject compound among subject compounds, structural elements shown by the respective regions among structural elements in the structural formula of the subject compound, by using an identification model, and store element information about the identified structural elements in the structural formula of each subject compound in association with the subject compound The identification model is a model created through machine learning using a learning image showing one structural element in a structural formula of a compound.
1. An information processing apparatus comprising a processor,
the processor being configured to
identify, on the basis of feature values of respective regions in a subject image showing a structural formula of a subject compound, structural elements shown by the respective regions among structural elements in the structural formula of the subject compound, by using an identification model, and
store element information about the identified structural elements in the structural formula of each subject compound in association with the subject compound,
the identification model being created through machine learning using a plurality of learning images, each of the plurality of learning images showing one structural element in a structural formula of a compound.
2. The information processing apparatus according to claim 1 , wherein when the plurality of learning images, each showing the structural element having the same chemical structure but depicted in different formats from each other, are used in the machine learning, the identification model that derives a common feature value from the plurality of learning images is created through the machine learning.
3. The information processing apparatus according to claim 2 , wherein
the processor is configured to
obtain input information about a search compound, and
search for the subject compound corresponding to the search compound, among the subject compounds for each of which the element information is stored, on the basis of the input information and the element information associated with each subject compound.
4. The information processing apparatus according to claim 3 , wherein
the processor is configured to
calculate a degree of similarity between the search compound and each subject compound on the basis of the input information and the element information stored in association with the subject compound, and
retrieve, as the search compound, the subject compound for which the degree of similarity satisfies a search condition, from among the subject compounds for each of which the element information is stored.
5. The information processing apparatus according to claim 2 , wherein
the processor is configured to
detect the subject image from a document that includes the subject image, and
identify the structural elements shown by the respective regions in the subject image by inputting the detected subject image in the identification model.
6. The information processing apparatus according to claim 5 , wherein the processor is configured to detect the subject image from the document by using an object detection algorithm.
7. The information processing apparatus according to claim 2 , wherein the element information includes information indicating a type of each structural element among the identified structural elements in the structural formula of the subject compound.
8. The information processing apparatus according to claim 1 , wherein
the processor is configured to
obtain input information about a search compound, and
search for a subject compound corresponding to the search compound, among the subject compounds for each of which the element information is stored, on the basis of the input information and the element information associated with each subject compound.
9. The information processing apparatus according to claim 8 , wherein
the processor is configured to
calculate a degree of similarity between the search compound and each subject compound on the basis of the input information and the element information stored in association with the subject compound, and
retrieve, as the search compound, a subject compound for which the degree of similarity satisfies a search condition, from among the subject compounds for each of which the element information is stored.
10. The information processing apparatus according to claim 9 , wherein the processor is configured to obtain the input information that is information about the structural element included in a structural formula of the search compound.
11. The information processing apparatus according to claim 8 , wherein the processor is configured to obtain the input information that is information about a structural element included in a structural formula of the search compound.
12. The information processing apparatus according to claim 1 , wherein
the processor is configured to
detect the subject image from a document that includes the subject image, and
identify the structural elements shown by the respective regions in the subject image by inputting the detected subject image in the identification model.
13. The information processing apparatus according to claim 12 , wherein the processor is configured to detect the subject image from the document by using an object detection algorithm.
14. The information processing apparatus according to claim 1 , wherein the element information includes information indicating a type of each structural element among the identified structural elements in the structural formula of the subject compound.
15. The information processing apparatus according to claim 14 , wherein the information indicating the type of each structural element among the structural elements is information indicating a type of an atom or a bond between atoms corresponding to the structural element.
16. The information processing apparatus according to claim 14 , wherein the information indicating the type of each structural element among the structural elements is information indicating a chemical formula of a functional group corresponding to the structural element.
17. The information processing apparatus according to claim 14 , wherein the information indicating the type of each structural element among the structural elements is information formed of a part of a molecular fingerprint indicating, for each type of structural element, presence or absence of the structural element in the structural formula of the subject compound.
18. The information processing apparatus according to claim 1 , wherein the element information further includes information indicating a location of each structural element among the identified structural elements in the structural formula of the subject compound, in a coordinate space set for the subject image.
19. An information processing method in which a processor is configured to perform
a step of identifying, on the basis of feature values of respective regions in a subject image showing a structural formula of a subject compound among subject compounds, structural elements shown by the respective regions among structural elements included in the structural formula of the subject compound, by using an identification model, and
a step of storing element information about the identified structural elements in the structural formula of each subject compound in association with the subject compound,
the identification model being created through machine learning using a learning image showing one structural element in a structural formula of a compound.
20. A non-transitory computer readable medium storing a program for causing a processor to perform the steps in the information processing method according to claim 19 .