Chemical-Intuition-Based Machine-Learning (ML) yield prediction for Mizoroki-Heck C-glycosylation

16 January 2025, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Machine-learning (ML) algorithms have emerged as a powerful tool in the field of organic chemistry. While these algorithms have proven to be highly efficient, they are often constrained by the availability of data. In addressing this limitation, we propose a ML-based yield prediction algorithm that operates in a low data regime, leveraging knowledge-based chemical descriptors without requiring extensive computational resources. This model has been utilized to predict Mizoroki-Heck C-glycosylation outcomes.

Keywords

C-glycosylation
yield prediction
machine learning
Heck cross-coupling

Supplementary materials

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