MIT Open Access Articles: Recent submissions

Now showing items 1-3 of 53192

    • Artificial Intelligence for Retrosynthesis Prediction 

      Jiang, Yinjie; Yu, Yemin; Kong, Ming; Mei, Yu; Yuan, Luotian; e.a. (Elsevier BV, 2023-06)
      In recent years, there has been a dramatic rise in interest in retrosynthesis prediction with artificial intelligence (AI) techniques. Unlike conventional retrosynthesis prediction performed by chemists and by rule-based ...

    • RxnScribe: A Sequence Generation Model for Reaction Diagram Parsing 

      Qian, Yujie; Guo, Jiang; Tu, Zhengkai; Coley, Connor W; Barzilay, Regina (American Chemical Society (ACS), 2023-07-10)
      Reaction diagram parsing is the task of extracting reaction schemes from a diagram in the chemistry literature. The reaction diagrams can be arbitrarily complex; thus, robustly parsing them into structured data is an open ...

    • Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data 

      Mercado, Rocío; Kearnes, Steven M; Coley, Connor W (American Chemical Society, 2023-07-24)
      The past decade has seen a number of impressive developments in predictive chemistry and reaction informatics driven by machine learning applications to computer-aided synthesis planning. While many of these developments ...