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Journal of Chemical Theory and Computation|October 9, 2025
Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network PotentialsNicholas Casetti, Dylan Anstine, Olexandr Isayev, et al.
Chemical Society Reviews|May 22, 2026
An overview of reaction outcome prediction with physics-based and data-driven methodsJoonyoung F Joung, Nicholas Casetti, Priyanka Raghavan, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|August 1, 2023
Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and DiscoveryNicholas Casetti, Javier E Alfonso-Ramos, Connor W Coley, et al.
Nature|August 20, 2025
Electron flow matching for generative reaction mechanism predictionJoonyoung F Joung, Mun Hong Fong, Nicholas Casetti, et al.
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