Patent ID: 11961595
Assignee: SRI INTERNATIONAL
Field: Computer technology (Electrical engineering)
Classification: CPC G | IPC G

Claim 2:
3. The method of claim 2, wherein training the classifier on the training data set comprises:
receiving a dataset comprising the plurality of known chemical reactions, wherein each of the plurality of known chemical reactions comprises at least one reactant, wherein each reactant of the at least one reactant is comprised of one or more atoms;
for each reactant of the at least one reactant, classifying the one or more atoms into one or more categories based on a neighborhood atom, a bond order, a number of hydrogen atoms present, or a combination of one or more of the neighborhood atom, the bond order, or the number of hydrogen atoms present;
for each reactant of the at least one reactant, determining a vector based on a histogram of the one or more categories;
determining the training data set, wherein the training data set is comprised of a) vectors of reactions associated with a specific transformation and b) vectors of reactions associated with the specific transformation but yield a product from a different reaction type;
exposing the classifier to a portion of the training data set to train the classifier; and
exposing the trained classifier to another portion of the training data set to test the trained classifier.