The octet rule in chemical space: Generating virtual molecules

TL;DR

This paper introduces a fast, simple generator for virtual molecules based on the octet rule, capable of exploring new chemical space including complex elements, and efficiently detecting duplicates.

Contribution

The authors present a novel, parameter-free molecule generator that ensures chemical validity, handles complex chemistries, and introduces a mesomer group key for duplicate detection.

Findings

Generated molecules include third-row elements and complex boron chemistry.

High prevalence of dipolar structures among generated molecules.

Model is faster and simpler than existing approaches.

Abstract

We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing approaches, our model is simpler and faster, generates new chemistry and avoids invalid chemistry. Its versatility is illustrated by the correct generation of molecules containing third-row elements and a surprisingly adept handling of complex boron chemistry. Without any empirical parameters, our model is designed to be valid also in unexplored regions of chemical space. One first unexpected finding is the high prevalence of dipolar structures among generated molecules.