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. 2021 May 14;17(6):3700–3709. doi: 10.1021/acs.jctc.1c00130

Table 3. Predicted Log S0 Values Derived from Machine Learning Extra Trees, Random Forest, and Bagging Algorithms.

    log S0calcd
compound log S0expt extra trees random forest bagging
succinic acid –0.22 0.05 –1.00 –1.21
coronene –9.33 –8.05 –7.35 –6.22
desloratadine –3.42 –4.30 –4.20 –3.96