Rational design of molecules with targeted properties requires understanding quantum-mechanical (QM) structure-property/property-property relationships (SPR/PPR) across chemical compound space (CCS). We analyze these relationships using the QM7-X dataset---which includes multiple QM properties for ~4.2 M equilibrium and non-equilibrium structures of small (primarily organic) molecules. Instead of providing simple design rules that follow chemical intuition, our analyses uncover substantial flexibility when searching for a single molecule or a group of (similar or distinct) molecules with a desired set of properties. Without any prior knowledge, Pareto front analysis reflected this flexibility in the search for the most promising (i.e., highly polarizable and electrically stable) molecules for polymeric battery materials, and identified small structural/compositional changes that simultaneously optimize these properties. Our findings provide compelling evidence of "freedom of design" in CCS and indicate that rational in silico design of molecules with a diverse array of targeted properties is quite feasible.

Towards the rational design of molecules with targeted and diverse quantum-mechanical properties

ACS Spring 2022

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