Towards Automated Reaction Kinetics with Message Passing Neural Networks

Predictive chemistry holds great promise to accelerate scientific discovery and innovation. An approach towards predictive chemistry involves decomposing systems into kinetic mechanisms consisting of elementary reactions and quantitatively describing each of those reactions. Incredibly, the immense...

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Sonraí bibleagrafaíochta
Príomhchruthaitheoir: Pattanaik, Lagnajit
Rannpháirtithe: Green, William H.
Formáid: Tráchtas
Foilsithe / Cruthaithe: Massachusetts Institute of Technology 2023
Rochtain ar líne:https://hdl.handle.net/1721.1/150133