Predicting 2H NMR acyl chain order parameters with graph neural networks

Author:

Fischer Markus,Schwarze Benedikt,Ristic Nikola,Scheidt Holger A.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Elsevier BV

Subject

Computational Mathematics,Organic Chemistry,Biochemistry,Structural Biology

Reference57 articles.

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4. Battaglia P.W., Hamrick J.B., Bapst V., et al. Relational Inductive Biases, Deep Learning, and Graph Networks; 2018. 〈http://arxiv.org/pdf/1806.01261v3〉.

5. Prediction of 1H NMR coupling constants with associative neural networks trained for chemical shifts;Binev;J. Chem. Inf. Model,2007

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. NMR shift prediction from small data quantities;Journal of Cheminformatics;2023-11-27

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