Molecular graph generation from structural features using an artificial neural network

Abstract

Discovering molecules (which may be known or may never have been cataloged or ever synthesized) that have desired characteristics is addressed using a machine learning approach. As compared to a brute-force search of a database of known molecules, which may not be computationally feasible, the present machine learning approach renders identification of both known and unknown molecules computationally tractable. Furthermore, the computational effort is largely shifted to training of the machine learning system using a database of known molecules, and the generation of molecules to match any particular characteristics requires relatively little computation. The molecules using the present approach may be further studied, for example, with computer-based simulation or after physical synthesis using biological experimentation to ultimately yield useful chemical compounds.