Gram matrix: an efficient representation of molecular conformation and learning objective for molecular pretraining.

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第一作者： Wenkai,Xiang

第一单位： Lingang Laboratory, Shanghai 200031, China.

作者： Wenkai,Xiang ^[1] ; Feisheng,Zhong ^[2] ; Lin,Ni ^[3] ; Mingyue,Zheng ^[4] ; Xutong,Li ^[2] ; Qian,Shi ^[5] ; Dingyan,Wang ^[2]

作者单位： Lingang Laboratory, Shanghai 200031, China. ^[1] Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China. ^[2] University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing 100049, China. ^[3] Fujian Key Laboratory of Drug Target Discovery and Structural and Functional Research, School of Pharmacy, Fujian Medical University, Fuzhou 350122, China. ^[4] Nanjing University of Chinese Medicine, 138 Xianlin Road, Nanjing 210023, China. ^[5]

关键词 gram matrix graph transformer molecular property prediction

主题词分子构象(Molecular Conformation);模型, 分子(Models, Molecular);药物设计(Drug Design);药物发现(Drug Discovery);算法(Algorithms)

DOI 10.1093/bib/bbae340

PMID 38990515

发布时间 2024-07-14

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