2 papers
cs.LG2025
Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials
Nicholas Casetti, Dylan Anstine, Olexandr Isayev +1
Reaction mechanism search tools have demonstrated the ability to provide insights into likely products and rate-limiting steps of reacting systems. However, reactions involving sev…
cs.LG2025
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…