Predicting Chemical Reactions at the MechanisticLevel through Deep Reinforcement Learning
Reaction prediction is a fundamental problem in chemistry. Previous work has mostly targeted chemical product prediction only, but did not elucidate any mechanisms or elementary steps from which the reaction proceeds. Here, we attempt to predict chemical mechanisms via deep reinforcement learning....
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| Format: | Thesis |
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Massachusetts Institute of Technology
2023
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| Online Access: | https://hdl.handle.net/1721.1/151666 |