Bayesian Algorithm for Retrosynthesis

• Published in: Journal of chemical information and modeling Vol. 60; no. 10; pp. 4474 - 4486
• Main Authors: Guo, Zhongliang, Wu, Stephen, Ohno, Mitsuru, Yoshida, Ryo
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 26.10.2020
• Subjects: Accuracy; Algorithms; Artificial neural networks; Bayesian analysis; Combinatorial analysis; Conditional probability; Machine learning; Machine Learning and Deep Learning; Model accuracy; Optimization; Organic chemistry; Search algorithms; Solution space; Statistical inference; Workflow

The identification of synthetic routes that end with the desired product is considered an inherently time-consuming process that is largely dependent on expert knowledge regarding a limited proportion of the entire reaction space. At present, emerging machine learning technologies are reformulating...