It demonstrate that an inductive approach can be adopted using End-to-End (E2E) machine learning. This approach is illustrated for tackling the following chemistry problems: (i) determine the fully coordinated (FC) and under-coordinated (UC) atoms in a molecule with one missing atom, (ii) identify the type of atom that is missing in such an incomplete molecule, and (iii) predict the direction of a reaction between two molecules according to an existing dataset.
Solving Chemistry Problems via an End-to-End Approach: A Proof of Concept Xiaotong Liu, Tianfu Zhang, Tao Yang, Xiulei Liu, Xin Song, Yong Yang, Ning Li, Gian-Marco Rignanese, Yongwang Li, and Xiaodong Wen The Journal of Physical Chemistry A 2020 124 (42), 8866-8873 DOI: 10.1021/acs.jpca.0c06319
machine learning, End-to-End, E2E,
Curator: qinyang