Trained AI model and associated files

Dataset

Description

Contains data associated to publication: Organic Reaction Mechanism Classification with Machine Learning

- Trained AI full model

- Trained AI reduced models

- python files to run predictions

- python files to train model

- template for inputing kinetics for predictions

- data used in case studies Unpack data file and follow instructions in publication's Supporting Information
Date made available25 Jan 2023
PublisherUniversity of Manchester Figshare

Keywords

  • Physical Organic Chemistry
  • catalysis chemistry
  • kinetic analysis
  • kinetic data
  • physical organic chemistry

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