Macs in Chemistry

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NMR shift prediction using machine learning competition results

 

A while back a Kaggle competition called Champs for developing ML models that predict NMR coupling constants with DFT accuracy was initiated https://www.kaggle.com/c/champs-scalar-coupling.

"Champs received 47,800 ML model predictions from 2,700 teams in 84 countries. Within 3 weeks, the Kaggle community produced models with comparable accuracy to our best previously published ‘in-house’ efforts. A meta-ensemble model constructed as a linear combination of the top predictions has a prediction accuracy which exceeds that of any individual model, 7-19x better than our previous state-of-the-art."

More details on Computational Chemistry Highlights.

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