Exploration of Reaction Pathways and Chemical Transformation Networks

TL;DR

This paper reviews various algorithmic methods for exploring chemical reaction networks, emphasizing their differences in scope, completeness, and automation, and discusses future integration of heuristics, human input, and physical principles.

Contribution

It provides a comparative analysis of existing exploration algorithms and proposes future directions combining heuristics, human interaction, and physical rigor.

Findings

Different algorithms vary in application scope and completeness.

Automation levels and heuristics influence exploration efficiency.

Future approaches may integrate multiple strategies for improved results.

Abstract

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.