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Molecular Geometry Prediction using a Deep Generative Graph Neural Network
A molecule’s geometry, also known as conformation, is one of a molecule’s most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional conformation generation methods minimize hand-designed molecular force...
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| Udgivet i: | Sci Rep |
|---|---|
| Main Authors: | , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Nature Publishing Group UK
2019
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6938476/ https://ncbi.nlm.nih.gov/pubmed/31892716 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-019-56773-5 |
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