机构

• 上海药物研究所 [5]
• 自动化研究所 [2]

采集方式

• OAI收割 [7]

内容类型

• 期刊论文 [7]

发表日期

• 2024 [1]
• 2022 [4]
• 2021 [2]

学科主题

筛选

浏览/检索结果: 共7条，第1-7条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Recognizing Predictive Substructures With Subgraph Information Bottleneck 期刊论文  OAI收割 IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE, 2024, 卷号: 46, 期号: 3, 页码: 1650-1663 作者:  Yu, Junchi;  Xu, Tingyang;  Rong, Yu;  Bian, Yatao;  Huang, Junzhou   |  收藏  |  浏览/下载：11/0  |  提交时间：2024/07/03 Three-dimensional displays  Mutual information  Task analysis  Optimization  Training  Redundancy  Computer vision  Graph convolutional network  subgraph information bottleneck  graph classification   Blood–brain barrier penetration prediction enhanced by uncertainty estimation 期刊论文  OAI收割 Journal of Cheminformatics, 2022, 卷号: 14, 期号: 1 作者:  Tong,Xiaochu;  Wang,Dingyan;  Ding,Xiaoyu;  Tan,Xiaoqin;  Ren,Qun   |  收藏  |  浏览/下载：40/0  |  提交时间：2022/08/16 Blood–brain barrier penetration  BBBp prediction  Uncertainty estimation   Structure-aware conditional variational auto-encoder for constrained molecule optimization 期刊论文  OAI收割 PATTERN RECOGNITION, 2022, 卷号: 126, 页码: 9 作者:  Yu, Junchi;  Xu, Tingyang;  Rong, Yu;  Huang, Junzhou;  He, Ran   |  收藏  |  浏览/下载：43/0  |  提交时间：2022/06/06 Molecule optimization  Conditional generation  Drug discovery   Multi-instance learning of graph neural networks for aqueous pK(a) prediction 期刊论文  OAI收割 BIOINFORMATICS, 2022, 卷号: 38, 期号: 3, 页码: 792-798 作者:  Xiong, Jiacheng;  Li, Zhaojun;  Wang, Guangchao;  Fu, Zunyun;  Zhong, Feisheng   |  收藏  |  浏览/下载：40/0  |  提交时间：2022/06/15 Discovery of Pyrazolo[3,4-d]pyridazinone Derivatives as Selective DDR1 Inhibitors via Deep Learning Based Design, Synthesis, and Biological Evaluation 期刊论文  OAI收割 JOURNAL OF MEDICINAL CHEMISTRY, 2022, 卷号: 65, 期号: 1, 页码: 103-119 作者:  Tan, Xiaoqin;  Li, Chunpu;  Yang, Ruirui;  Zhao, Sen;  Li, Fei   |  收藏  |  浏览/下载：46/0  |  提交时间：2022/06/15 Generative Models for De Novo Drug Design 期刊论文  OAI收割 JOURNAL OF MEDICINAL CHEMISTRY, 2021, 卷号: 64, 期号: 19, 页码: 14011-14027 作者:  Tong, Xiaochu;  Liu, Xiaohong;  Tan, Xiaoqin;  Li, Xutong;  Jiang, Jiaxin   |  收藏  |  浏览/下载：48/0  |  提交时间：2021/12/16 Drug repurposing against breast cancer by integrating drug-exposure expression profiles and drug-drug links based on graph neural network 期刊论文  OAI收割 BIOINFORMATICS, 2021, 卷号: 37, 期号: 18, 页码: 2930-2937 作者:  Cui, Chen;  Ding, Xiaoyu;  Wang, Dingyan;  Chen, Lifan;  Xiao, Fu   |  收藏  |  浏览/下载：37/0  |  提交时间：2022/06/15