CPC G16C 20/70 (2019.02) [G06N 3/04 (2013.01); G16C 20/10 (2019.02)] | 20 Claims |
1. A machine learning system for identifying one or more candidate chemical reaction procedures from a chemical reaction sketch, the system comprising:
a processor;
a memory comprising computer-readable instructions executable by the processor;
a datastore comprising a corpus of chemical reaction procedures;
an interface configured to receive the chemical reaction sketch from a user computing device;
a reaction encoder configured to create a reaction embedding of the chemical reaction sketch, the reaction encoder comprising a reaction transformer network, a reaction pooling layer, a reaction normalization layer, and a reaction neural network;
a procedure encoder configured to create procedure embeddings of the chemical reaction procedures in the corpus of chemical reaction procedures, the procedure encoder comprising a procedure transformer network, a procedure pooling layer, a procedure normalization layer, and a procedure neural network;
a similarity-assessing mechanism configured to determine a similarity between the reaction embedding and the procedure embeddings in a shared embedding space; and
an output mechanism configured to provide to the interface a predetermined number of candidate chemical reaction procedures from the corpus of chemical reaction procedures, the candidate chemical reaction procedures corresponding to procedure embeddings identified by the similarity-assessing mechanism as having the highest similarity to the reaction embedding.
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