Prediction of aqueous solubility of compounds based on neural network

Abstract

Neural network algorithms are gradually applied to the field of chemical informatics. In this paper, the neural network models are used to predict the properties of compounds based on Molecular Information. We predict the aqueous solubility of compounds, and evaluate the prediction results of the Neural Networks including CNN, RNN, DNN, SNN. The performance of the models in predicting the solubility is able to meet or exceed the predicted effect of the method based on the molecular structure (ESOL). DNN model performance is of more accuracy, and RNN performance is of better stability. This method can directly avoid complex molecular structure characterisation, and provide a convenient and flexible way to predict properties of compounds.