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Machine Learning Toolset for Reaction Condition Determination

Machine Learning Toolset for Reaction Condition Determination [1]

Professor Scott Denmark from the University of Illinois has developed a machine learning (ML) toolset for reaction discovery. This ML toolset can be used to predict reaction outcomes, including yield, and reaction conditions for various silicon cross-coupling reactions that are included within ~1400 reaction database. But, more importantly, this toolset can identify effective reaction conditions for novel cross coupling reactions. This ML toolset meets a long felt need in the area of reaction discovery by providing a fast and easy to use chemical informatics system that provides accurate results, that in conjunction with user expertise minimizesthe need to extrapolate into unrepresented chemical space.

Scott
Denmark

Inventors:

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Source URL:https://origin.otm.illinois.edu/technologies/machine-learning-toolset-reaction-condition-determination

Links
[1] https://origin.otm.illinois.edu/technologies/machine-learning-toolset-reaction-condition-determination