机构

• 力学研究所 [6]
• 上海药物研究所 [3]
• 计算技术研究所 [2]
• 过程工程研究所 [2]
• 自动化研究所 [2]
• 金属研究所 [1]
• 更多

采集方式

• OAI收割 [21]

内容类型

• 期刊论文 [21]

发表日期

• 2025 [1]
• 2024 [3]
• 2023 [1]
• 2022 [5]
• 2021 [5]
• 2020 [1]
• 更多

学科主题

筛选

浏览/检索结果: 共21条，第1-10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 Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases 期刊论文  OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2025, 卷号: 246, 页码: 14 作者:  Zhu, Keming;  Zhang, Zhibin   |  收藏  |  浏览/下载：2/0  |  提交时间：2024/12/06 Machine learning potential  Tobermorite  Density functional theory  Molecular dynamics   Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li10GeP2S12 Solid Electrolyte 期刊论文  OAI收割 MATERIALS, 2024, 卷号: 17, 期号: 8, 页码: 14 作者:  Qi, Changlin;  Zhou, Yuwei;  Yuan XZ(袁晓泽);  Peng Q(彭庆);  Yang, Yong   |  收藏  |  浏览/下载：15/0  |  提交时间：2024/05/27 Li10GeP2S12 solid electrolyte  first-principles calculation  Ewald-summation-based electrostatic energy  machine learning- and active-learning-based LAsou method  ab initio molecular dynamics   An effective global biochar application strategy for reducing global cropland nitrogen emissions without compromising crop yield: Findings from a global meta-analysis and density functional theory calculation 期刊论文  OAI收割 ENVIRONMENTAL TECHNOLOGY & INNOVATION, 2024, 卷号: 33, 页码: 17 作者:  He, Debo;  Dong, Zhixin;  Zhu, Bo   |  收藏  |  浏览/下载：28/0  |  提交时间：2024/07/08 Cropland N emissions  Meta-analysis  Biochar application  Machine-learning technology  Molecular model calculation   The emergence of machine learning force fields in drug design 期刊论文  OAI收割 MEDICINAL RESEARCH REVIEWS, 2024, 页码: 36 作者:  Chen, Mingan;  Jiang, Xinyu;  Zhang, Lehan;  Chen, Xiaoxu;  Wen, Yiming   |  收藏  |  浏览/下载：26/0  |  提交时间：2024/02/19 computational chemistry  drug design  force field  machine learning  molecular modeling   Revisiting the structure, interaction, and dynamical property of ionic liquid from the deep learning force field 期刊论文  OAI收割 JOURNAL OF POWER SOURCES, 2023, 卷号: 555, 页码: 8 作者:  Ling, Yulong;  Li, Kun;  Wang, Mi;  Lu, Junfeng;  Wang, Chenlu   |  收藏  |  浏览/下载：29/0  |  提交时间：2023/02/24 Ionic liquids  Molecular dynamics simulations  Force field  Hydrogen bond  Machine learning   A Review of Deep Learning Application on Drug Activity Prediction 期刊论文  OAI收割 PROGRESS IN BIOCHEMISTRY AND BIOPHYSICS, 2022, 卷号: 49, 期号: 8, 页码: 1498-1519 作者:  Liu Li-Mei;  Chen Xiao-Jin;  Sun Shi-Wei;  Wang Yu;  Wang Hui   |  收藏  |  浏览/下载：8/0  |  提交时间：2023/07/12 machine learning  deep learning  molecular drug  activity prediction   A review of machine learning in geochemistry and cosmochemistry: Method improvements and applications 期刊论文  OAI收割 APPLIED GEOCHEMISTRY, 2022, 卷号: 140, 页码: 13 作者:  He, Yuyang;  Zhou, You;  Wen, Tao;  Zhang, Shuang;  Huang, Fang   |  收藏  |  浏览/下载：40/0  |  提交时间：2022/07/18 LIBS  XAFS  Mapping  Water  soil prediction  Molecular machine learning  Reactive-transport modeling   A review of machine learning in geochemistry and cosmochemistry: Method improvements and applications 期刊论文  OAI收割 APPLIED GEOCHEMISTRY, 2022, 卷号: 140, 页码: 13 作者:  He, Yuyang;  Zhou, You;  Wen, Tao;  Zhang, Shuang;  Huang, Fang   |  收藏  |  浏览/下载：60/0  |  提交时间：2022/07/19 LIBS  XAFS  Mapping  Water  soil prediction  Molecular machine learning  Reactive-transport modeling   SPONGE: A GPU-Accelerated Molecular Dynamics Package with Enhanced Sampling and AI-Driven Algorithms 期刊论文  OAI收割 CHINESE JOURNAL OF CHEMISTRY, 2022, 卷号: 40, 期号: 1, 页码: 160-168 作者:  Huang, Yu-Peng;  Xia, Yijie;  Yang, Lijiang;  Wei, Jiachen;  Yang, Yi Isaac   |  收藏  |  浏览/下载：73/0  |  提交时间：2022/01/13 Molecular dynamics  Molecular modeling  Enhanced sampling  Machine learning  Computational chemistry   Investigation of the Binding Fraction of PFAS in Human Plasma and Underlying Mechanisms Based on Machine Learning and Molecular Dynamics Simulation 期刊论文  OAI收割 ENVIRONMENTAL SCIENCE & TECHNOLOGY, 2022, 页码: 1-12 作者:  Cao, Huiming;  Peng, Jianhua;  Zhou, Zhen;  Yang, Zeguo;  Wang, Ling   |  收藏  |  浏览/下载：19/0  |  提交时间：2023/02/06 PFAS  Bioaccumulation  Plasma binding protein  Machine learning  Molecular dynamics simulations