Figure 3.

An acute oral toxicity prediction. The prediction starts from a chemical molecular structure in the simplified molecular-input line-entry system (SMILES) format, as an input to the MEG-CNN, where the pink, purple, and cyan circles represent the first, second, and third iterations, respectively. During each iteration, the chemical structure is processed by the convolutional kernel according to the atom degree to obtain the corresponding pre-fingerprint. All of the pre-fingerprints are integrated to generate the fingerprint, which was further processed to generate the deep-mined fingerprint. The deep-minded fingerprint was then tested by the regression model (the blue circle) and the multiclass/multitask models (the green circles) [127].