黄冰
个人信息Personal information
- 博士生导师
- 硕士生导师
- 教师拼音名称：Huang Bing
- 电子邮箱：
- 所在单位：化学与分子科学学院
- 学历：博士研究生毕业
- 办公地点：化学院C214
- 性别：男
- 联系方式：bhuang@whu.edu.cn
- 在职信息：在职
- 主要任职：教授
- 毕业院校：武汉大学化学与分子科学学院
- 所属院系：化学与分子科学学院
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论文成果
The central role of density functional theory in the AI age
发表时间：2024-03-18 点击次数：
DOI码：10.1126/science.abn3445
所属单位：University of Vienna
发表刊物：Science
摘要：Density functional theory (DFT) plays a pivotal role in chemical and materials science because of its relatively high predictive power, applicability, versatility, and computational efficiency. We review recent progress in machine learning (ML) model developments, which have relied heavily on DFT for synthetic data generation and for the design of model architectures. The general relevance of these developments is placed in a broader context for chemical and materials sciences. DFT-based ML models have reached high efficiency, accuracy, scalability, and transferability and pave the way to the routine use of successful experimental planning software within self-driving laboratories.
论文类型：期刊论文
通讯作者：Bing Huang,Guido Falk von Rudorff,O. Anatole von Lilienfeld
学科门类：理学
文献类型：J
卷号：381
页面范围：170-175
是否译文：否
发表时间：2023-07-13