Molecular Contrastive Pretraining with Collaborative Featurizations
文献类型:期刊论文
作者 | Yanqiao Zhu2![]() ![]() |
刊名 | Journal of Chemical Information and Modeling (JCIM)
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出版日期 | 2024-02-25 |
页码 | 1112–1122 |
DOI | 10.1021/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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