Data of "Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning"
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2021-09-24, 2021-09-24
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This 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.1c00458