GEP-DL4Mol: A Novel Molecular Deep-learning Model Optimization Framework for Boosting Molecular Properties Prediction*

High-performance molecular property prediction is one of the essential problems in many research fields. Although Deep Learning models (DLMs) have the strong potential to predict molecular property, the search space of their neural structure and hyperparameters is too huge to enumerate all possibilities, which implies that one will be difficult to get a optimal configuration solution, or even build a DLM with poor performance. To tackle the aforementioned problem, we first abstractly map various types of supervised DLMs for chemical molecular property prediction under a unified molecular DLM conceptualization. Then, we develop a self-learning molecular DLMs construction and optimization framework, called GEP-DL4Mol, based on the unified supervised molecular DLM conceptualization and Gene Expression Programming. Experiments on eight benchmark datasets including 19 property prediction tasks were conducted to evaluate the performance of the proposed method. Experimental results show that the proposed method outperforms other methods.