期刊
Journal of Chemical Information and Modeling
卷 56, 期 11, 页码 2125-2128出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.6b00351
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类别
资金
- NSF [IIS-1550705]
- DARPA [HR0011-15-2-0045]
- Div Of Information & Intelligent Systems
- Direct For Computer & Info Scie & Enginr [1550705] Funding Source: National Science Foundation
Machine learning (ML) and quantum mechanical (QM) methods can be used in two-way synergy to build chemical reaction expert systems. The proposed ML approach identifies electron sources and sinks among reactants and then ranks all source sink pairs. This addresses a bottleneck of QM calculations by providing a prioritized list of mechanistic reaction steps. QM modeling can then be used to compute the transition states and activation energies of the top-ranked reactions, providing additional or improved examples of ranked source sink pairs. Retraining the ML model closes the loop, producing more accurate predictions from a larger training set. The approach is demonstrated in detail using a small set of organic radical reactions.
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