Sep 1, 1995 · Journal of Chemical Information and Computer Sciences. Neural Network Prediction of Carbon-13 NMR Chemical Shifts of Alkanes. Cite. Citation ...
Three-layer feed-forward neural networks for the prediction of l3C NMR chemical shifts of alkanes through nine carbon atoms are used.
The 13C NMR chemical shift sum (CSS) of alkanes was estimated with multi-linear regression (MLR) and multi-layer feed-forward artificial neural networks ...
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Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network · Can Graph Machines Accurately Estimate 13C NMR Chemical ...
May 10, 2018 · Real-valued models based on deep artificial neural networks were proposed to predict 13C NMR chemical shifts of fullerene C60 core carbon ...
Thus, this neural network allows fast and accurate (13)C NMR chemical shift prediction without the necessity of access to molecule or fragment databases.
Missing: Alkanes. | Show results with:Alkanes.
A new approach for 13C chemical shift prediction using 3D descriptors is described. The stereochemical environment of each carbon atom of a data set of steroids ...
Artificial neural networks are capable of predicting the 13C chemical shifts of organic molecules nearly as fast as incremental methods while maintaining the ...
Nine different artificial neural networks were trained with the spherically encoded chemical environments of more than 500 000 carbon atoms to predict their 13 ...