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Mechanistic Insights into Enzyme Catalysis from Explaining Machine-Learned Quantum Mechanical and Molecular Mechanical Minimum Energy Pathways
[Image: see text] With the increasing popularity of machine learning (ML) applications, the demand for explainable artificial intelligence techniques to explain ML models developed for computational chemistry has also emerged. In this study, we present the development of the Boltzmann-weighted cumul...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9344433/ https://www.ncbi.nlm.nih.gov/pubmed/35936506 http://dx.doi.org/10.1021/acsphyschemau.2c00005 |