Distilling system complexity to enable unbiased and predictive computational reaction investigations

Digital Discovery 2026 Open access

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Authors: Raphaël Robidas, Claude Y. Legault
DOI: 10.1039/d5dd00366k
Cited by: 1
References: 69

Abstract

Automated and predictive computational investigations are possible with systems up to 42 reactive atoms through novel strategies of pruning reaction possibilities.

Fields of Study & Subjects

Machine Learning in Materials Science Cyclization and Aryne Chemistry Catalysis and Oxidation Reactions

Publication details

Journal / source
Digital Discovery
Publisher
Royal Society of Chemistry (RSC)
Volume
5
Issue
4
Pages
1531–1544
Publication date
1 January 2026
Language
EN