首页> 外文会议>Discovery science >Automatic Design of Functional Molecules and Materials

【24h】

Automatic Design of Functional Molecules and Materials

机译：功能分子和材料的自动设计

获取原文

获取原文并翻译 | 示例

页面导航

摘要
著录项
相似文献
相关主题

摘要

The scientific process of discovering new knowledge is often characterized as search from a space of candidates, and machine learning can accelerate the search by properly modeling the data and suggesting which candidates to apply experiments on. In many cases, experiments can be substituted by first principles calculation. I review two basic machine learning techniques called Bayesian optimization and Monte Carlo tree search. I also show successful case studies including Si-Ge nanostructure design, optimization of grain boundary structures and discovery of low-thermal-conductivity compounds from a database.

机译：发现新知识的科学过程通常被描述为从候选人空间进行搜索，而机器学习可以通过适当地对数据建模并建议在哪些候选人上进行实验来加快搜索速度。在许多情况下，可以用第一性原理计算代替实验。我回顾了两种基本的机器学习技术，即贝叶斯优化和蒙特卡洛树搜索。我还展示了成功的案例研究，包括Si-Ge纳米结构设计，优化晶界结构以及从数据库中发现低导热化合物。

著录项

来源
《Discovery science》|2017年|QT011-QT011|共1页
会议地点 Kyoto(JP)
作者
Koji Tsuda;
展开▼
作者单位

Graduate School of Frontier Sciences, University of Tokyo, 5-1-5 Kashiwa-no-ha, Kashiwa-shi, Chiba-ken 277-8561, Japan;

展开▼
会议组织
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. From Molecules to Materials: Molecular and Crystal Engineering Design of Organic Optoelectronic Functional Materials for High Carrier Mobility [J] . Ying-fei Chang, Zhong-yuan Lu, Li-jia An The journal of physical chemistry, C. Nanomaterials and interfaces . 2012,第1期

机译：从分子到材料：用于高载流子迁移的有机光电功能材料的分子和晶体工程设计
2. Functional molecules and materials by -Interaction based quantum theoretical design [J] . Tehrani Zahra Aliakbar, Kim Kwang S. International Journal of Quantum Chemistry . 2016,第8期

机译：功能分子和材料的基于相互作用的量子理论设计
3. Design of new benzothiadiazole-based linear and star molecules with different functional groups as solar cells materials: A theoretical approach [J] . Sun L., Bai F.-Q., Zhao Z.-X., Solar Energy Materials and Solar Cells: An International Journal Devoted to Photovoltaic, Photothermal, and Photochemical Solar Energy Conversion . 2011,第7期

机译：基于新型苯并噻二唑的具有不同官能团的线性和星形分子作为太阳能电池材料的设计：一种理论方法
4. Enhanced functionality of supramolecular UPy materials using UPy guest molecules [C] . Peter-Paul Fransen, Olga JGM Goor, Sergio Spaans, World biomaterials congress . 2016

机译：使用UPy客体分子增强了超分子UPy材料的功能
5. Part I: Mechanistic insight into the photooxidation of enecarbamates. Part II: Catalytic functionalization of terminal unactivated carbon-hydrogen bonds. Part III: Design of smart materials; synthesis of cross polymerisable photoprotected functional macromonomers. [D] . Franz, Roberto. 2006

机译：第一部分：对氨基甲酸乙酯光氧化的机理研究。第二部分：末端未活化的碳氢键的催化功能化。第三部分：智能材料的设计；可交联的光保护功能大分子单体的合成。
6. MDTS: automatic complex materials design using Monte Carlo tree search [O] . Thaer M. Dieb, Shenghong Ju, Kazuki Yoshizoe, 2017

机译：MDTS：使用蒙特卡洛树搜索进行自动复杂材料设计
7. Functional molecules and materials by -Interaction based quantum theoretical design [O] . Tehrani, Zahra Aliakbar, Kim, Kwang S. 2016

机译：功能分子和材料的基于相互作用的量子理论设计

Automatic Design of Functional Molecules and Materials

摘要

著录项

相似文献

相关主题

期刊订阅