Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning

[Image: see text] We propose to analyze molecular dynamics (MD) output via a supervised machine learning (ML) algorithm, the decision tree. The approach aims to identify the predominant geometric features which correlate with trajectories that transition between two arbitrarily defined states. The d...

Descripción completa

Detalles Bibliográficos
Autores principales: Roet, Sander, Daub, Christopher D., Riccardi, Enrico
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8515787/
https://www.ncbi.nlm.nih.gov/pubmed/34555907
http://dx.doi.org/10.1021/acs.jctc.1c00458

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8515787/
https://www.ncbi.nlm.nih.gov/pubmed/34555907
http://dx.doi.org/10.1021/acs.jctc.1c00458

Ejemplares similares