Journal of chemical information and modelingMachine LearningUser-Computer InterfaceSoftwareInternet
ColabReaction: Accelerating Transition State Searches with Machine Learning Potentials on Google Colaboratory.
Masayuki Karasawa, Chee Siang Leow, Hideaki Yajima, Shuta Arai, Hiromitsu Nishizaki, Tohru Terada, Hajime Sato
Published: 202510.1021/acs.jcim.5c02398
Abstract
We have developed a rapid and automated transition state (TS) search method for chemical reactions by combining the double-ended method, Direct MaxFlux (DMF), with machine learning (ML) potentials. Compared to conventional quantum mechanical (QM) sca…
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