Figures & data
FIGURE 1 The error function for different complexities of the model.
FIGURE 2 Statistical problem.
FIGURE 3 The computational problem.
FIGURE 4 The representational problem.
TABLE 1 Ecotoxicological Data Required Under 91/414/EEC (Partial List)
APPENDIX A Molecules and Toxicity for Oral Quail. The Elements in Grey Have Been Left Out During Training to be Used as a Test Set for the Ensemble Model
APPENDIX B Names of the Descriptors Computed Through Dragon for the Oral Quail Basic Models
TABLE 2 NN Multilayer Perceptron Model for Oral Quail
TABLE 3 Pace Regression Model for Oral Quail
TABLE 4 Basic Oral Quail Models Considered for Ensembling
TABLE 5 Results for Ensemble 1 Oral Quail
FIGURE 5 REC curves for the Oral Quail on the (a) training set and (b) test set, respectively. We observe that the mean model has a nonconvex behavior and does not reach the accuracy.
TABLE 6 Results for Ensemble 2 Oral Quail
FIGURE 6 Regression lines for the second NN model for Oral Quail on the (a) training set and the (b) test set.
FIGURE 7 Comparison of the two NN models for Oral Quail on the (a) training set and (b) the test set.
TABLE 7 BASIC Models for Bee
FIGURE 8 REC curves for the training set and test set of the mean model for bee.
