A technique for predicting the presence or absence of an aroma property or an olfactory receptor activation property in a substance is provided. The presence or absence of the objective property is predicted for a test substance on the basis of the maximum similarity of stereochemical structure between the test substance and a reference substance.

A technique for predicting the presence or absence of an aroma property or an olfactory receptor activation property in a substance is provided. The presence or absence of the objective property is predicted for a test substance on the basis of the maximum similarity of stereochemical structure between the test substance and a reference substance.

A concrete formulation system for repairing a cultural relic building and a use method thereof. The method includes obtaining a first index value, a second index value, and a third index value of a cultural relic building concrete sample and comparing the index values in a database of the concrete formulation system to obtain raw material components and contents of an original preparation formula of cultural relic concrete. The method further includes preparing a repairing concrete sample, measuring the index values, of the repairing concrete sample and comparing the index values of the cultural relic building concrete sample, and if the result is that the difference between the first index values is not greater than 20%, the difference between the second index values is not greater than 60%, and the difference between the third index values is not greater than 60%, using the repairing concrete sample for cultural relic repair.

In a method of molecular scaffold hopping an interface of a scheduler computer sends instructions, prepared by the scheduler computer, to a job runner computer to perform a plurality of separate computational tasks. Each of the separate computational tasks includes calculating one or more chemical properties for a query molecule or molecules in a library of molecules. One or more of the plurality of separate computational tasks performed on the job runner computer are preemptible computing instances. Status indicators sent from the job runner computer are received by the interface for each of the plurality of separate computational tasks. The indicators are one of: incomplete, completed, or failed computing instances. The interface resends the instructions to the job runner computer that correspond to the separate computational tasks having the failed computing instance indicator to increase fault-tolerance against the separate computational tasks not attaining the completed computing instance indicator.

In a method of molecular scaffold hopping an interface of a scheduler computer sends instructions, prepared by the scheduler computer, to a job runner computer to perform a plurality of separate computational tasks. Each of the separate computational tasks includes calculating one or more chemical properties for a query molecule or molecules in a library of molecules. One or more of the plurality of separate computational tasks performed on the job runner computer are preemptible computing instances. Status indicators sent from the job runner computer are received by the interface for each of the plurality of separate computational tasks. The indicators are one of: incomplete, completed, or failed computing instances. The interface resends the instructions to the job runner computer that correspond to the separate computational tasks having the failed computing instance indicator to increase fault-tolerance against the separate computational tasks not attaining the completed computing instance indicator.

Aspects of the present disclosure include methods for optimizing pharmacological compound development and methods for optimizing one or more modifications of a compound. Aspects of the present disclosure further include methods for designing treatments for a disease, and methods for designing optimized candidate compounds to treat a disease that causes one or more disease effects. Aspects of the present disclosure further include computer-implemented methods for training a model for pharmacological compound design, and computer-implemented methods for optimizing chemical modification of pharmacological compounds.

Aspects of the present disclosure include methods for optimizing pharmacological compound development and methods for optimizing one or more modifications of a compound. Aspects of the present disclosure further include methods for designing treatments for a disease, and methods for designing optimized candidate compounds to treat a disease that causes one or more disease effects. Aspects of the present disclosure further include computer-implemented methods for training a model for pharmacological compound design, and computer-implemented methods for optimizing chemical modification of pharmacological compounds.

A computer-readable storage medium storing a program for causing a computer to perform processing including: dividing a sequence indicating a rational formula of a compound, into a character string of a minimum unit of the sequence and a branch symbol indicating a branched portion of the compound; generating a first coded sequence by using a group dictionary indicating a relationship between the sequence and the compression code, the generating including assigning a compression code to the character string of the minimum unit, and assigning the compression code according to a type of the branched portion to the branch symbol; and generating a second coded sequence by using a primary structure dictionary indicating a relationship between a group primary structure of the sequence and the compression code, the generating of the second coded sequence including encoding the compression code in the first coded sequence in units of the group primary structure.

Systems and methods are provided for building and training machine learning models configured to generate in-domain embeddings and perform multimodal analysis inside the same domain. The models include a first encoder trained to receive input from one or more entities represented in a first modality and to encode the one or more entities in the first modality, such that the first encoder is configured to output a first set of embeddings. The models also include a second encoder trained to receive input from one or more entities represented in the second modality and to encode the one or more entities in the second modality, such that the second encoder is configured to output a second set of embeddings. The models also include a projection layer configured to project the first set of embeddings and the second set of embeddings to a shared contrastive space.

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.