Machine learning algorithms for mode-of-action classification in toxicity assessment

For the ANN, a feedforward three-layer network with 24−12−6 neurons in the hidden layers is used. The results are not sensitive even by doubling the hidden-layer neurons. In the training process, the network is accepted when the success rate of the targeted classification reaches 85 %. For problems with limited and imbalanced data, setting a higher success rate for training may lead to over-fitting and producing an inferior network performance.Binary classification We first consider the classification for the two largest clusters, namely C1 with target class DNA/RNA and C10 with target class protein. There are 20 compounds in C1 and 13 compounds in C10, therefore, using 70 % training data implies that 14 compounds in C1 and 9 compounds in C10 are available as training set. The remaining 30 %…


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