Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
Author:
Affiliation:
1. Department of Chemical Engineering
2. Massachusetts Institute of Technology
3. Cambridge
4. USA
Abstract
Integrating feature learning and on-the-fly feather engineering enables fast and accurate reacitvity predictions using large or small dataset.
Funder
Austrian Science Fund
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2021/SC/D0SC04823B
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