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Predicting molecular structure from sparse NMR data, proof-of-concept using a graph neural network
Ben Honoré, Calvin Yiu, Jose Napolitano, Dave Russell, Iuni Margaret Laura Trist, Ruth Dooley, Craig Philip Butts
Source abstract
We demonstrate that graph-based neural networks are capable of molecular structure elucidation of organic molecules directly from experimentally measurable NMR spectroscopic properties. Such a system is a holy grail for...
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