Published September 24, 2021 | Version v1
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Data of "Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning"

Creators

  • 1. Norwegian University of Science and Technology
  • 2. University of Helsinki
  • 3. University of Oslo

Description

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

Files

Chemistrees.zip

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Journal article: 10.1021/acs.jctc.1c00458 (DOI)