Patent ID: 11934938
Assignee: INTERNATIONAL BUSINESS MACHINES CORPORATION
Field: Computer technology (Electrical engineering)
Classification: CPC G | IPC G

Claim 16:
17. A computer program product for training a neural network to capture a structural feature specific to a set of chemical compounds, the computer program product comprising a non-transitory computer readable storage medium having program instructions embodied therewith, the program instructions executable by a computer to cause the computer to perform a method comprising:
reading an expression describing a structure of each chemical compound in the set of chemical compounds, the expression comprising a string including a plurality of concatenating symbols;
enumerating one or more combinations of a position and a type of a structural element appearing in the expression describing the structure of each chemical compound in the set of chemical compounds;
generating training data based on the one or more enumerated combinations for each chemical compound in the set of chemical compounds and extracted property information, the training data including one or more values having a size, and indicating whether or not a corresponding type of the structural element appears at a corresponding position for each combination;
augmenting the training data by executing a predetermined number of possible shifting operations of one or more positions of the one or more enumerated combinations, the shifting including inserting a space between structural elements connected via a specific element in the expression for the chemical compound to generate one or more additional training data; and
training the neural network based on the training data for the set of the chemical compounds.