Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application
OPEN ACCESS
Author / Producer
Date
2023-06-12
Publication Type
Journal Article
ETH Bibliography
yes
Citations
Altmetric
OPEN ACCESS
Data
Rights / License
Abstract
Autonomously exploringchemical reaction networks withfirst-principlesmethods can generate vast data. Especially autonomous explorationswithout tight constraints risk getting trapped in regions of reactionnetworks that are not of interest. In many cases, these regions ofthe networks are only exited once fully searched. Consequently, therequired human time for analysis and computer time for data generationcan make these investigations unfeasible. Here, we show how simplereaction templates can facilitate the transfer of chemical knowledgefrom expert input or existing data into new explorations. This processsignificantly accelerates reaction network explorations and improvescost-effectiveness. We discuss the definition of the reaction templatesand their generation based on molecular graphs. The resulting simplefiltering mechanism for autonomous reaction network investigationsis exemplified with a polymerization reaction.
Permanent link
Publication status
published
External links
Editor
Book title
Journal / series
Volume
63 (11)
Pages / Article No.
3392 - 3403
Publisher
American Chemical Society
Event
Edition / version
Methods
Software
Geographic location
Date collected
Date created
Subject
Organisational unit
03736 - Reiher, Markus / Reiher, Markus
Notes
Funding
180544 - NCCR Catalysis (phase I) (SNF)