Web: http://arxiv.org/abs/2203.11444

May 5, 2022, 1:12 a.m. | Zipeng Zhong, Jie Song, Zunlei Feng, Tiantao Liu, Lingxiang Jia, Shaolun Yao, Min Wu, Tingjun Hou, Mingli Song

cs.LG updates on arXiv.org arxiv.org

Chemical reaction prediction, involving forward synthesis and retrosynthesis
prediction, is a fundamental problem in organic synthesis. A popular
computational paradigm formulates synthesis prediction as a
sequence-to-sequence translation problem, where the typical SMILES is adopted
for molecule representations. However, the general-purpose SMILES neglects the
characteristics of chemical reactions, where the molecular graph topology is
largely unaltered from reactants to products, resulting in the suboptimal
performance of SMILES if straightforwardly applied. In this article, we propose
the root-aligned SMILES (R-SMILES), which specifies …

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