11 citations · 12 across the 3 of their papers we have counts for
Showing cs.LGShow all
2 papers · 1 filter
cs.LG2025★ 1 cited
Electron flow matching for generative reaction mechanism prediction obeying conservation laws
Joonyoung F. Joung, Mun Hong Fong, Nicholas Casetti +3
Central to our understanding of chemical reactivity is the principle of mass conservation, which is fundamental for ensuring physical consistency, balancing equations, and guiding…
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…