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The prediction of molecular properties is a crucial task in the field of drug discovery for finding specific drugs with good pharmacological activity and pharmacokinetic properties. SMILES string is always used as a kind of character approach in deep neural network models, inspired by natural language processing techniques. However, the deep learning models are hindered by the nonunique nature of the SMILES string. To efficiently learn molecular features along all message paths, in this paper we encode multiple SMILES for every molecule as an automated data augmentation for the prediction of molecular properties, which alleviates the overfitting problem caused by the small amount of data in the datasets of molecular property prediction. As a result, by using the multiple SMILES-based augmentation, we obtained better molecular representation and showed superior performance in the tasks of predicting molecular properties.<\/jats:p>","DOI":"10.1155\/2022\/8464452","type":"journal-article","created":{"date-parts":[[2022,1,28]],"date-time":"2022-01-28T16:20:09Z","timestamp":1643386809000},"page":"1-11","source":"Crossref","is-referenced-by-count":22,"title":["A Novel Molecular Representation Learning for Molecular Property Prediction with a Multiple SMILES-Based Augmentation"],"prefix":"10.1155","volume":"2022","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3014-3363","authenticated-orcid":true,"given":"Chunyan","family":"Li","sequence":"first","affiliation":[{"name":"Yunnan Minzu University, Kunming, China"},{"name":"School of Informatics, Xiamen University, Xiamen, China"}]},{"given":"Jihua","family":"Feng","sequence":"additional","affiliation":[{"name":"Yunnan Minzu University, Kunming, China"}]},{"given":"Shihu","family":"Liu","sequence":"additional","affiliation":[{"name":"Yunnan Minzu University, Kunming, China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2330-7406","authenticated-orcid":true,"given":"Junfeng","family":"Yao","sequence":"additional","affiliation":[{"name":"School of Informatics, Xiamen University, Xiamen, China"}]}],"member":"311","reference":[{"key":"1","first-page":"29","article-title":"Molecular property prediction: recent trends in the era of artificial intelligence","volume":"32\u201333","author":"J. 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