System developed at MIT could provide realistic predictions for a wide variety of reactions, while maintaining real-world physical constraints.

The MIT SuperCloud and Lincoln Laboratory Supercomputing Center provided HPC resources for the researchers’ results.

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Story image: The FlowER (Flow matching for Electron Redistribution) system allows a researcher to explicitly keep track of all the electrons in a reaction to ensure that none are spuriously added or deleted in the process of predicting the outcome of a chemical reaction. Credits: Image courtesy of the researchers.

Related Publication:

Joung, J.F., Fong, M.H., Casetti, N. et al. (2025), Electron flow matching for generative reaction mechanism prediction, Nature, doi: 10.1038/s41586-025-09426-9