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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| Formato: | Tese |
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Massachusetts Institute of Technology
2023
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| Acesso em linha: | https://hdl.handle.net/1721.1/150133 |