Emergent strategies for inverse molecular design

Abstract

Molecular design is essential and ubiquitous in chemistry, physics, biology, and material science. The immense space of available candidate molecules requires novel optimization strategies and algorithms for exploring the space and achieving efficient and effective molecular design. This paper summarizes the current progress toward developing practical theoretical optimization schemes for molecular design. In particular, we emphasize emergent strategies for inverse molecular design. Several representative design examples, based on recently developed strategies, are described to demonstrate the principles of inverse molecular design.