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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Bibliographic Details
Main Author: Pattanaik, Lagnajit
Other Authors: Green, William H.
Format: Thesis
Published: Massachusetts Institute of Technology 2023
Online Access:https://hdl.handle.net/1721.1/150133