Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design

Abstract

The goal of inverse (quantum) approaches is to devise methods and approaches capable of efficiently searching chemical space in such a way that the design of novel materials and compounds with specific properties is as direct and efficient as possible. Here, we review the current state of the field with a focus on the most recent developments. We discuss the importance of heuristic rules and human intuition for rational compound design. Moreover, we elaborate on options for reliable uncertainty quantification for computational results, which is crucial for a truly predictive application of any in silico method.