Transition states and reaction coordinates are essential concepts in chemistry, yet algorithms to reliably and quickly identify them remain elusive. Methods like the nudged elastic band provide reliable results, but are very expensive. Recent work integrating machine learning methods with nudged elastic band have been very successful, leading to comparable or better results than the original algorithm in a fraction of the time. Here, we build off this work, using machine learning to aid in the transition state search.

Using machine learning to identify transition states

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.