Deep reinforcement learning of transition states-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Deep reinforcement learning of transition states

Published:2021 Issue:11 Volume:23 Page:6888-6895
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhang Jun¹²³⁴^ORCID,Lei Yao-Kun⁵⁶⁷⁸⁴,Zhang Zhen⁹¹⁰¹¹⁴,Han Xu⁵⁶⁷⁸⁴,Li Maodong¹²³⁴,Yang Lijiang⁵⁶⁷⁸⁴,Yang Yi Isaac¹²³⁴,Gao Yi Qin¹²³⁴⁵^ORCID

Affiliation:

1. Institute of Systems and Physical Biology

2. Shenzhen Bay Laboratory

3. 518055 Shenzhen

4. China

5. Beijing National Laboratory for Molecular Sciences

6. College of Chemistry and Molecular Engineering

7. Peking University

8. 100871 Beijing

9. Department of Physics

10. Tangshan Normal University

11. 063000 Tangshan

Abstract

RL^‡ can automatically locate the transition states of chemical reactions through deep reinforcement learning of feedback from molecular simulations.

Funder

National Natural Science Foundation of China

National Key Research and Development Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP06184K

Reference43 articles.

1. The Activated Complex in Chemical Reactions

2. Initial Recombination of Ions

3. Reaction coordinates and rates from transition paths

4. Reaction-rate theory: fifty years after Kramers

5. Development of transition-state theory

Cited by 22 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. 3DReact: Geometric Deep Learning for Chemical Reactions;Journal of Chemical Information and Modeling;2024-07-15

2. From predicting to decision making: Reinforcement learning in biomedicine;WIREs Computational Molecular Science;2024-07

3. Molecular Autonomous Pathfinder Using Deep Reinforcement Learning;The Journal of Physical Chemistry Letters;2024-05-09

4. Unveiling interatomic distances influencing the reaction coordinates in alanine dipeptide isomerization: An explainable deep learning approach;The Journal of Chemical Physics;2024-05-02

5. Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning;The Journal of Physical Chemistry Letters;2024-02-08

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号京ICP备18003416号-3