International Business Machines Corporation
Creation of new chemical compounds having desired properties using accumulated chemical data to construct a new chemical structure for synthesis

Abstract:

A computer implemented method of generating new chemical compounds is provided. The method includes preparing a data-driven substructure feature vector for each of a plurality of chemical compounds for which a chemical or physical property is known. The method further includes preparing a predefined component feature vector, creating a regression model to predict a target value for the chemical or physical property, and performing a search algorithm to identify substructure features that affect the target value for the chemical or physical property. The method further includes generating a candidate structure having the target value for the chemical or physical property, and synthesizing the candidate structure.