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NMRExtractor: leveraging large language models to construct an experimental NMR database from open-source scientific publications 期刊论文
CHEMICAL SCIENCE, 2025
作者:  Wang, Qinggong;  Zhang, Wei;  Chen, Mingan;  Li, Xutong;  Xiong, Zhaoping
Adobe PDF(1570Kb)  |  收藏  |  浏览/下载:35/4  |  提交时间:2025/06/09
Bridging chemistry and artificial intelligence by a reaction description language 期刊论文
NATURE MACHINE INTELLIGENCE, 2025, 卷号: 7, 期号: 5, 页码: 782-793
作者:  Xiong, Jiacheng;  Zhang, Wei;  Wang, Yinquan;  Huang, Jiatao;  Shi, Yuqi
Adobe PDF(4312Kb)  |  收藏  |  浏览/下载:9/0  |  提交时间:2025/05/30
Fine-tuning large language models for chemical text mining 期刊论文
CHEMICAL SCIENCE, 2024, 卷号: 15, 期号: 27, 页码: 10600-10611
作者:  Zhang, Wei;  Wang, Qinggong;  Kong, Xiangtai;  Xiong, Jiacheng;  Ni, Shengkun
Adobe PDF(4746Kb)  |  收藏  |  浏览/下载:232/1  |  提交时间:2024/06/24
PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking 预印本
2024
作者:  Zhang, Runze;  Jiang, Xinyu;  Cao, Duanhua;  Yu, Jie;  Chen, Mingan
Adobe PDF(2180Kb)  |  收藏  |  浏览/下载:219/39  |  提交时间:2024/06/03
Fine-tuning ChatGPT Achieves State-of-the-Art Performance for Chemical Text Mining 预印本
2023
作者:  Zhang, Wei;  Wang, Qinggong;  Kong, Xiangtai;  Xiong, Jiacheng;  Ni, Shengkun
Adobe PDF(7104Kb)  |  收藏  |  浏览/下载:314/86  |  提交时间:2024/05/15
Transfer Learning Enhanced Graph Neural Network for Aldehyde Oxidase Metabolism Prediction and Its Experimental Application 预印本
2023
作者:  Xiong, Jiacheng;  Cui, Rongrong;  Li, Zhaojun;  Zhang, Wei;  Zhang, Runze
Adobe PDF(947Kb)  |  收藏  |  浏览/下载:214/0  |  提交时间:2024/01/09
MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules 期刊论文
JOURNAL OF CHEMINFORMATICS, 2023, 卷号: 15, 期号: 1
作者:  Liu, Xiaohong;  Zhang, Wei;  Tong, Xiaochu;  Zhong, Feisheng;  Li, Zhaojun
Adobe PDF(2616Kb)  |  收藏  |  浏览/下载:890/157  |  提交时间:2023/05/05
Multi-instance learning of graph neural networks for aqueous pK(a) prediction 期刊论文
BIOINFORMATICS, 2022, 卷号: 38, 期号: 3
作者:  Xiong, Jiacheng;  Li, Zhaojun;  Wang, Guangchao;  Fu, Zunyun;  Zhong, Feisheng
Adobe PDF(633Kb)  |  收藏  |  浏览/下载:660/264  |  提交时间:2022/02/11
Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 Interaction 期刊论文
FRONTIERS IN CHEMISTRY, 2021, 卷号: 9
作者:  Xiong, Jiacheng;  Xiang, Yusen;  Huang, Ziming;  Liu, Xiaohong;  Wang, Mengge
Adobe PDF(3892Kb)  |  收藏  |  浏览/下载:436/187  |  提交时间:2021/10/22
Graph neural networks for automated de novo drug design 期刊论文
DRUG DISCOVERY TODAY, 2021, 卷号: 26, 期号: 6, 页码: 1382-1393
作者:  Xiong, Jiacheng;  Xiong, Zhaoping;  Chen, Kaixian;  Jiang, Hualiang;  Zheng, Mingyue
Adobe PDF(1621Kb)  |  收藏  |  浏览/下载:324/0  |  提交时间:2021/07/16
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