Table 7 Top five important descriptors of LC selected by four DT-based ensemble learning models
RF | ExtraTrees | ||
|---|---|---|---|
Selected descriptors | Feature importance | Selected descriptors | Feature importance |
HeavyAtomCount | 0.04649 | NumRotatableBonds | 0.03541 |
NumRotatableBonds | 0.04381 | HeavyAtomCount | 0.03495 |
wing2_HeavyAtomCount | 0.04329 | wing1_NumRotatableBonds | 0.02801 |
fr_unbrch_alkane | 0.03315 | wing2_HeavyAtomCount | 0.02700 |
wing1_NumRotatableBonds | 0.03218 | wing1_HeavyAtomCount | 0.02653 |
AdaBoost | GBM | ||
|---|---|---|---|
Selected descriptors | Feature importance | Selected descriptors | Feature importance |
HeavyAtomCount | 0.08812 | HeavyAtomCount | 0.07017 |
NumRotatableBonds | 0.06759 | mesogen_HeavyAtomCount | 0.05329 |
wing2_HeavyAtomCount | 0.05722 | NumRotatableBonds | 0.04532 |
wing1_HeavyAtomCount | 0.04705 | mesogen_NumRotatableBonds | 0.02774 |
mesogen HeavyAtomCount | 0.04462 | wing2_HeavyAtomCount | 0.02718 |