79 citations · 110 across the 8 of their papers we have counts for
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cs.LG2024
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…
cs.LG2022★ 2 cited
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…
cs.LG2021★ 4 cited
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…