中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Molecular Contrastive Pretraining with Collaborative Featurizations

文献类型:期刊论文

作者Yanqiao Zhu2; Dingshuo Chen2; Yuanqi Du3; Yingze Wang1; Qiang Liu2; Shu Wu2
刊名Journal of Chemical Information and Modeling (JCIM)
出版日期2024-02-25
页码1112–1122
DOI10.1021/acs.jcim.3c01468
英文摘要

Molecular pretraining, which learns molecular representations over massive unlabeled data, has become a prominent paradigm to solve a variety of tasks in computational chemistry and drug discovery. Recently, prosperous progress has been made in molecular pretraining with dierent molecular featurizations, including 1D SMILES strings, 2D graphs, and 3D geometries. However, the role of molecular featurizations with their corresponding neural architectures in molecular pretraining remains largely unexamined. In this paper, through two case studies—chirality classification and aromatic ring counting—we first demonstrate that dierent featurization techniques convey chemical information dierently. In light of this observation, we propose a simple and eective MOlecular pretraining framework with COllaborative featurizations (MOCO). MOCO comprehensively leverages multiple featurizations that complement each other and outperforms existing state-of-the-art models that solely relies on one or two featurizations on a wide range of molecular property prediction tasks.

URL标识查看原文
语种英语
源URL[http://ir.ia.ac.cn/handle/173211/57485]  
专题自动化研究所_智能感知与计算研究中心
通讯作者Shu Wu
作者单位1.北京大学
2.中国科学院自动化研究所
3.Cornell University
推荐引用方式
GB/T 7714
Yanqiao Zhu,Dingshuo Chen,Yuanqi Du,et al. Molecular Contrastive Pretraining with Collaborative Featurizations[J]. Journal of Chemical Information and Modeling (JCIM),2024:1112–1122.
APA Yanqiao Zhu,Dingshuo Chen,Yuanqi Du,Yingze Wang,Qiang Liu,&Shu Wu.(2024).Molecular Contrastive Pretraining with Collaborative Featurizations.Journal of Chemical Information and Modeling (JCIM),1112–1122.
MLA Yanqiao Zhu,et al."Molecular Contrastive Pretraining with Collaborative Featurizations".Journal of Chemical Information and Modeling (JCIM) (2024):1112–1122.

入库方式: OAI收割

来源:自动化研究所

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