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Training, validation and test set for M1-M20

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posted on 2023-01-26, 15:54 authored by Igor LarrosaIgor Larrosa

Training, validation and test set used on the work: 

Organic Reaction Mechanism Classification with Machine Learning

It contains 5,000,000 samples of kinetic profiles for reaction mechanisms transforming a substrate S into a product P, catalyzed by a catalyst, cat.

These were generated by solving the corresponding ordinary differential equations corresponding to 20 typical mechanisms.

These mechanisms belong to four distinct categories: 1) the core mechanism (M1), is the simplest Michaelis-Menten-type mechanism; 2) mechanisms with bicatalytic steps (M2-M5), involve either catalyst dimerization (M2 and M3), or a reaction between two different catalytic species (M4 and M5); 3) mechanisms with catalyst activation steps based on the core mechanism, where a precatalyst requires activation unimolecularly (M6), via substrate coordination (M7) or via ligand dissociation (M8); 4) mechanisms with a variety of catalyst deactivation steps from either catalytic intermediate of the core mechanism (M9-M20). 

These kinetic samples can be used to train, validate and test a machine learning model.


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

European Research Council

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