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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 5.

Figure 5.

Comparison of three machine-learning approaches using various representations of the underlying features. Each filled circle is an R2 on a cross-validated test set, so there are 5 R2 values per method/feature combination.