System and method for space graph convolution with application to drug discovery and molecular simulation

摘要

A system and method for spatial graph convolution according to embodiments of the present invention are illustrated.One embodiment isIncludes methods for predicting attributes about molecules.How toIs a first set of graph convolution using a spatial graph representation of a set of molecules;The first set of graph convolutions isBased on the coupling between sets of moleculesAndA second set of graph convolution using a spatial graph representation;The second set of graph convolutions isAt leastBased on the distance between each atom and other atoms in a set of moleculesAndGraph aggregation using spatial graph representationCreate a feature vector andBased on feature vectorsThe step of predicting the set of one or more attributes about a set of molecules.