Prediction of soil adsorption coefficient based on deep recursive neural network

Аннотация

It is expensive and time consuming to measure soil adsorption coefficient (logKoc) of compounds using traditional methods, and some existing models show lower accuracies. To solve these problems, a deep learning (DL) method based on undirected graph recursive neural network (UG-RNN) is proposed in this paper. Firstly, the structures of molecules are represented by directed acyclic graphs (DAG) using RNN model; after that when a number of such neural networks are bundled together, they form a multi-level and weight sharing deep neural network to extract the features of molecules; Third, logKoc values of compounds have been predicted using back-propagation neural network. The experimental results show that the UG-RNN model achieves a better prediction effect than some shallow models. After five-fold cross validation, the root mean square error (RMSE) value is 0.46, the average absolute error (AAE) value is 0.35, and the square correlation coefficient (R²) value is 0.86.