79 citations · 110 across the 8 of their papers we have counts for
8 papers
Beyond Major Product Prediction: Reproducing Reaction Mechanisms with Machine Learning Models Trained on a Large-Scale Mechanistic Dataset
Joonyoung F. Joung, Mun Hong Fong, Jihye Roh +3
Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery. While several machine learning models…
Predictive Chemistry Augmented with Text Retrieval
Yujie Qian, Zhening Li, Zhengkai Tu +2
This paper focuses on using natural language descriptions to enhance predictive models in the chemistry field. Conventionally, chemoinformatics models are trained with extensive st…
RxnScribe: A Sequence Generation Model for Reaction Diagram Parsing
Yujie Qian, Jiang Guo, Zhengkai Tu +2
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 pars…
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
Songtao Liu, Zhengkai Tu, Minkai Xu +6
Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-ste…
MolScribe: Robust Molecular Structure Recognition with Image-To-Graph Generation
Yujie Qian, Jiang Guo, Zhengkai Tu +3
Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical…
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction
Zhengkai Tu, Connor W. Coley
Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged. Natu…
Don't Change Me! User-Controllable Selective Paraphrase Generation
Mohan Zhang, Luchen Tan, Zhengkai Tu +4
In the paraphrase generation task, source sentences often contain phrases that should not be altered. Which phrases, however, can be context dependent and can vary by application.…
Rapid Adaptation of BERT for Information Extraction on Domain-Specific Business Documents
Ruixue Zhang, Wei Yang, Luyun Lin +7
Techniques for automatically extracting important content elements from business documents such as contracts, statements, and filings have the potential to make business operations…