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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |