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Author:

Li, Pengyong (Li, Pengyong.) | Wang, Jun (Wang, Jun.) | Qiao, Yixuan (Qiao, Yixuan.) | Chen, Hao (Chen, Hao.) | Yu, Yihuan (Yu, Yihuan.) | Yao, Xiaojun (Yao, Xiaojun.) | Gao, Peng (Gao, Peng.) | Xie, Guotong (Xie, Guotong.) | Song, Sen (Song, Sen.)

Indexed by:

SCIE

Abstract:

How to produce expressive molecular representations is a fundamental challenge in artificial intelligence-driven drug discovery. Graph neural network (GNN) has emerged as a powerful technique for modeling molecular data. However, previous supervised approaches usually suffer from the scarcity of labeled data and poor generalization capability. Here, we propose a novel molecular pre-training graph-based deep learning framework, named MPG, that learns molecular representations from large-scale unlabeled molecules. In MPG, we proposed a powerful GNN for modelling molecular graph named MolGNet, and designed an effective self-supervised strategy for pre-training the model at both the node and graph-level. After pre-training on 11 million unlabeled molecules, we revealed that MolGNet can capture valuable chemical insights to produce interpretable representation. The pre-trained MolGNet can be fine-tuned with just one additional output layer to create state-of-the-art models for a wide range of drug discovery tasks, including molecular properties prediction, drug-drug interaction and drug-target interaction, on 14 benchmark datasets. The pre-trained MolGNet in MPG has the potential to become an advanced molecular encoder in the drug discovery pipeline.

Keyword:

graph neural network self-supervised learning molecular representation deep learning

Author Community:

  • [ 1 ] [Li, Pengyong]Tsinghua Univ, Dept Biomed Engn, Beijing, Peoples R China
  • [ 2 ] [Wang, Jun]PingAn Healthcare Technol, Beijing, Peoples R China
  • [ 3 ] [Gao, Peng]PingAn Healthcare Technol, Beijing, Peoples R China
  • [ 4 ] [Xie, Guotong]PingAn Healthcare Technol, Beijing, Peoples R China
  • [ 5 ] [Qiao, Yixuan]Beijing Univ Technol, Operat Res & Cybernet, Beijing, Peoples R China
  • [ 6 ] [Chen, Hao]Beijing Univ Technol, Operat Res & Cybernet, Beijing, Peoples R China
  • [ 7 ] [Yu, Yihuan]Beijing Univ Biomed Engn, Beijing, Peoples R China
  • [ 8 ] [Yao, Xiaojun]Lanzhou Univ, Analyt Chem & Chemoinformat, Lanzhou, Peoples R China
  • [ 9 ] [Song, Sen]Tsinghua Univ, Beijing, Peoples R China

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Source :

BRIEFINGS IN BIOINFORMATICS

ISSN: 1467-5463

Year: 2021

Issue: 6

Volume: 22

9 . 5 0 0

JCR@2022

ESI Discipline: COMPUTER SCIENCE;

ESI HC Threshold:87

JCR Journal Grade:1

Cited Count:

WoS CC Cited Count: 72

SCOPUS Cited Count: 87

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

Affiliated Colleges:

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