Web: http://arxiv.org/abs/2206.11477

June 24, 2022, 1:10 a.m. | Shufang Xie, Rui Yan, Peng Han, Yingce Xia, Lijun Wu, Chenjuan Guo, Bin Yang, Tao Qin

cs.LG updates on arXiv.org arxiv.org

Retrosynthetic planning, which aims to find a reaction pathway to synthesize
a target molecule, plays an important role in chemistry and drug discovery.
This task is usually modeled as a search problem. Recently, data-driven methods
have attracted many research interests and shown promising results for
retrosynthetic planning. We observe that the same intermediate molecules are
visited many times in the searching process, and they are usually independently
treated in previous tree-based methods (e.g., AND-OR tree search, Monte Carlo
tree search). …

ai arxiv graph planning search

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