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Joined: 05/19/2009
Groups: Contenders

Taken from a retweet from UW IPD:

https://cen.acs.org/articles/95/i49/chemistry-research-of-the-year-2017.html

To me it does not infer that machine learning was used, maybe Bakerlab could elaborate on this smortier ?

http://science.sciencemag.org/content/355/6322/294

Quote: "
Machine learning refers to algorithms that enable computers to go beyond rigid programming instructions and “learn” from and implement decisions and make predictions on the basis of large sets of data. Programs for voice and face recognition, spam email filtration, and weather forecasting use such algorithms.

On the chemistry front, David Baker of the University of Washington and coworkers reported using this technique to determine the three-dimensional conformations of 600 families of proteins for which structures had been unknown (Science 2017, DOI: 10.1126/science.aah4043). And an international team used the method to enable computers to predict a compound’s scent on the basis of its molecular structure. That advance broadens understanding of olfaction and one day may benefit the fragrance industry (Science 2017, DOI: 10.1126/science.aal2014). Machine-learning strategies also made headway in calculating molecular electronic structures in a manner that bypasses the most computationally intense aspects of density functional theory (Nat. Commun. 2017, DOI: 10.1038/s41467-017-00839-3)."

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