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. 2023 Jun 9;15:60. doi: 10.1186/s13321-023-00728-6

Fig. 6.

Fig. 6

Box plot representation for determination coefficient (R2), Pearson correlation coefficient (R) and root mean squared error (RMSE) over the 46 modelled targets, grouped by algorithm and validation method. Where: MLR multi-linear regression, GB gradient boosting and RF random forest, CV cross validation