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AI_model_and_files.zip (54.81 MB)

Trained AI model and associated files

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Version 2 2023-01-25, 16:02
Version 1 2022-12-20, 15:22
dataset
posted on 2023-01-25, 16:02 authored by Igor LarrosaIgor Larrosa

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


Funding

New Horizons in C–H Activation: the ‘Real-World Molecules’ Challenge

European Research Council

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