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. Author manuscript; available in PMC: 2022 May 30.
Published in final edited form as: J Comput Chem. 2021 Mar 30;42(14):1006–1017. doi: 10.1002/jcc.26519

Figure 6:

Figure 6:

The t-SNE plots with GSG and NN features of the OpenChem test set molecules. Each represents a molecule and is colored by its actual log P value. 〈Δlog PN shows the mean log P difference value calculated over the nearest neighbors in the t-SNE plot. A) The GSG features of size 1716 are projected into 2-dimensional space. B) The NN features from the last hidden layer with size of 400 are projected into 2-dimensional space.