Graph normalizing flow for hierarchical molecular generation

Abstract

A computing method for normalizing molecule graph data for hierarchical molecular generation can include: providing molecule graph data of a molecule having a node; recursively splitting the node into two nodes; iteratively recursively spilling other nodes into two nodes; generating generated molecular graph data of a generated molecule from node splitting; and providing a report with the generated molecular graph. A computing method can include: providing molecule graph data into a latent code generator having multiple levels with a forward and inverse; and generating latent codes by processing molecule graph data through multiple levels of operations, wherein each level of operations has a sequence of sublevels of operations in forward path and inverse path, wherein the sublevels of operations include node merging operation and node splitting operation; generating at least one molecular structure from latent codes; and outputting generate molecule graph data having the at least one molecular structure.

Dependencies are inferred from the claim text.