https://www.selleckchem.com/pr....oducts/Temsirolimus.
ticularly as data set sizes grow. One area where this is particularly relevant is in the use of large sets of quantum mechanical data to train quantitative structure-property relationships. A general approach toward curating useful data sets and training highly accurate graph neural network models is discussed in the context of organic bond dissociation enthalpies, where this strategy outperforms regression using precomputed descriptors.Finally, we describe how graph neural network predictions can be incorporated into mechanistical
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