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Table 15 Description of the neural networks’ parameters used for the experiment

From: Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization

          RMSE Threshold
Neural Net Number of Layers Node Number of Input Nodes Number of Hidden Nodes Number of Output η α Weight Values Range Epoch Convergence Training
ANN 3 Same as feature vector 2 1 0.9 0.3 (−0.3,0.3) 50,000 0.02 0.05
NGN Dynamic Dependant on input token 12 1 0.3 0.3 (−1.6,−1.0) or (1.0,1.6) 10,000 0.03 0.05
  1. *activation value of 1.0
  2. *hidden nodes were tested for best performance, leading to 12 hidden nodes to be used with the NGN for the toxicity dataset