49 citations · 92 across the 11 of their papers we have counts for
11 papers
OpenChemIE: An Information Extraction Toolkit For Chemistry Literature
Vincent Fan, Yujie Qian, Alex Wang +3
Information extraction from chemistry literature is vital for constructing up-to-date reaction databases for data-driven chemistry. Complete extraction requires combining informati…
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…
Effective Protein-Protein Interaction Exploration with PPIretrieval
Chenqing Hua, Connor Coley, Guy Wolf +2
Protein-protein interactions (PPIs) are crucial in regulating numerous cellular functions, including signal transduction, transportation, and immune defense. As the accuracy of mul…
Pareto Optimization to Accelerate Multi-Objective Virtual Screening
Jenna C. Fromer, David E. Graff, Connor W. Coley
The discovery of therapeutic molecules is fundamentally a multi-objective optimization problem. One formulation of the problem is to identify molecules that simultaneously exhibit…
MIST-CF: Chemical formula inference from tandem mass spectra
Samuel Goldman, Jiayi Xin, Joules Provenzano +1
Chemical formula annotation for tandem mass spectrometry (MS/MS) data is the first step toward structurally elucidating unknown metabolites. While great strides have been made towa…
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…