Electron flow matching for generative reaction mechanism prediction obeying conservation laws
Paper • 2502.12979 • Published
Note Mikhail Andronov, Varvara Voinarovska, Natalia Andronova, Michael Wand, Djork-Arne Clevert, ´ and Jurgen Schmidhuber. Reagent prediction with a molecular transformer improves reaction data ¨ quality. Chemical Science, 14(12):3235–3246, 2023. https://github.com/Academich/reagents?tab=readme-ov-file