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

cc-by-4.0Roet, SanderDaub, Christopher DRiccardi, Enrico2025-03-242021-09-242021-09-24https://hydatakatalogi-test-24.it.helsinki.fi/handle/123456789/10328This is the data and assosiated in-house code for the paper: Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning Sander Roet, Christopher D. Daub, and Enrico Riccardi Journal of Chemical Theory and Computation 2021 17 (10), 6193-6202 DOI: 10.1021/acs.jctc.1c00458Opensimulation dataData of "Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning"dataset