期刊
MOLECULAR INFORMATICS
卷 40, 期 10, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.202100091
关键词
Graph recurrent neural network; molecular generation; machine learning
类别
资金
- National Key Research and Development Program of China [2020YFC2003900]
- National Natural Science Foundation of China [22078004]
- Big Science Project from BUCT
- Fundamental Research Funds for the Central Universities [buctrc201933]
MGRNN is a neural network model for drug molecular structure generation with features including efficient training computation, data robustness, and iterative sampling. Experimental results demonstrate MGRNN's ability to generate a high percentage of chemically valid molecules even without chemical knowledge.
Molecular structure generation is a critical problem for materials science and has attracted growing attention. The problem is challenging since it requires to generate chemically valid molecular structures. Inspired by the recent work in deep generative models, we propose a graph recurrent neural network model for drug molecular structure generation, briefly called MGRNN (Molecular Graph Recurrent Neural Networks). MGRNN combines the advantages of both iterative molecular generation algorithm and the efficiency of the training strategies. Moreover, MGRNN shows: (i) efficient computation for training; (ii) high model robustness for data; and (iii) an iterative sampling process, which allows to use chemical domain expertise for valency checking. Experimental results show that MGRNN is able to generate 69% chemically valid molecules even without chemical knowledge and 100% valid molecules with chemical rules.
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