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. Author manuscript; available in PMC: 2021 Mar 23.
Published in final edited form as: J Chem Inf Model. 2020 Mar 3;60(3):1290–1301. doi: 10.1021/acs.jcim.9b00721

Figure 8.

Figure 8.

Summary of feature experimentation steps. All feature types produce similar results in deep neural network or SVM regression, including random atomic charge assignments and one-hot labels. Machine-learning algorithms treat all atom types as completely unique and essentially unrelated to one another.